diff --git a/.travis.yml b/.travis.yml index af22c92e59..566aebfcbf 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,38 +1,62 @@ -language: python +language: c sudo: false -python: - - "2.7" + env: global: - - secure: "L2ja+ZnV83w4qG3E8FwTjm0D6IWNOnj5wuFOjYTwbzQP4OAgLAWBzCMtxzWy5sMxFLtRgkswBH1d5f5kg8Ab7GIyAMFgQwe8UFqMJ+N05QNszE1mJkAvJtv2XN7669XXQhTt5EXfHrCcGZaODVnI2CEA8GB5DxiHO2Lcqf/xvgE=" - secure: fd2HDrPvxMLHOXar7HyUZh0v+C5WkCfzhRzlBn+aePayrQn5FFrT68ENyr1v4sIpKESxYUOAwqtpDPUhF3M596GgGeU5yQc4q+sZmfwbVrjOvKCYuA5037vHmkWP1+mxQtRJMz/DC6vAoyasZkN5WD2n6WYIGupu/FxIJzYyzMM= - secure: N/LNeY6kM4g2TOWiwuZhevrFOVSSDXj42hOWmbWVfwjLxVTMpFO29os3TiXxod8q6ezpDkXi5yVcGGtKLQZr6CgoiGW8zS+UKsUntKH4HI4dZdK+hKAKwaWU641aDNIq/XqSzNJ8v7ZmLLo3sk878aTHODPRPBfb7Q9wk2l3sDs= - secure: jSRuOGP7vghJet6oelSprSLGBd/eYuUaU3UM+QnZW0GhETWyXxjg/17hpl2R2NzVLhVz2m0KRaoT9JmG+EyJ9NW47JwTaKL+CNtxg2gPTM3/6iVNdVrXM1vOTvaJhtZ/C2SbLDg/+JPLLUMfT9/9oXkiz+enh7VzZuZDywgoTsw= - secure: Y4tbLIssPDkRQZp2lLUtou/YZr3APmhfD3o3tUcv1mqveeg6NBYZ8o6bLSULO3wdm88s1sug23VbP+Gt74XN4Ylbt4GjhKkOxvd+Vut7dR0o0cxsH372AWHYPicCOkuYAfeDK5cqxeXkGibHW1eBdduAAT82wcW5NcD9USyv9ig= +stages: + - test + - name: deploy + if: branch = stable + before_install: - cd .. - # Set up anaconda - - wget http://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh -O miniconda.sh + # Install miniconda + - if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then wget http://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh -O miniconda.sh; fi + - if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then wget http://repo.continuum.io/miniconda/Miniconda2-latest-MacOSX-x86_64.sh -O miniconda.sh; fi - bash miniconda.sh -b -p $HOME/miniconda - export PATH=$HOME/miniconda/bin:$PATH - # Update conda itself + # Update conda - conda update --yes conda - conda info -a - # This is the RMG-database project, so need to fetch RMG-Py - - git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git - - cd RMG-Py - -install: - - conda env create -q -f environment_linux.yml - - source activate rmg_env - - conda list - - make - -script: - - make test-database - - make test-all -after_success: - - cd $TRAVIS_BUILD_DIR - - bash ./deploy.sh +jobs: + include: + - stage: test + install: + # This is the RMG-database project, so need to fetch RMG-Py + - git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git + - cd RMG-Py + - conda env create -q -f environment_linux.yml + - source activate rmg_env + - conda list + - make + script: + - make test-unittests + - make test-functional + - make test-database + after_success: + - cd $TRAVIS_BUILD_DIR + - bash ./deploy.sh + - stage: deploy + install: + # Setup conda build + - conda install -y conda-build + - conda install -y anaconda-client + - conda config --add channels rmg + - conda config --set anaconda_upload yes + script: + - conda build --token $CONDA_TOKEN --user rmg RMG-database + - os: osx + install: + # Setup conda build + - conda install -y conda-build + - conda install -y anaconda-client + - conda config --add channels rmg + - conda config --set anaconda_upload yes + script: + - conda build --token $CONDA_TOKEN --user rmg RMG-database diff --git a/families/rmg_reaction_families.cdx b/families/rmg_reaction_families.cdx index 6a7412df51..ee587215cb 100644 Binary files a/families/rmg_reaction_families.cdx and b/families/rmg_reaction_families.cdx differ diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf index 9522a66188..0921645856 100644 Binary files a/families/rmg_reaction_families.pdf and b/families/rmg_reaction_families.pdf differ diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 7f4ee82bd6..ee4724098d 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -64,66 +64,6 @@ """, ) -entry( - label = "C8H7S2J", - group = -""" -1 S u0 {5,S} {11,S} -2 C u0 {3,D} {6,S} {18,S} -3 C u0 {2,D} {4,S} {13,S} -4 C u0 {3,S} {5,D} {7,S} -5 C u0 {1,S} {4,D} {8,S} -6 H u0 {2,S} -7 H u0 {4,S} -8 H u0 {5,S} -9 S u0 {10,S} {13,S} -10 C u0 {9,S} {11,S} {14,S} {15,S} -11 C u0 {1,S} {10,S} {12,S} {16,S} -12 C u0 {11,S} {13,D} {17,S} -13 C u0 {3,S} {9,S} {12,D} -14 H u0 {10,S} -15 H u0 {10,S} -16 H u0 {11,S} -17 H u0 {12,S} -18 H u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "C8H7S2J(2)", - group = -""" -1 S u0 {5,S} {11,S} -2 C u0 {3,D} {6,S} {18,S} -3 C u0 {2,D} {4,S} {13,S} -4 C u0 {3,S} {5,D} {7,S} -5 C u0 {1,S} {4,D} {8,S} -6 H u0 {2,S} -7 H u0 {4,S} -8 H u0 {5,S} -9 S u0 {10,S} {13,S} -10 C u0 {9,S} {11,S} {14,S} {15,S} -11 C u0 {1,S} {10,S} {12,S} {16,S} -12 C u0 {11,S} {13,D} {17,S} -13 C u0 {3,S} {9,S} {12,D} -14 H u0 {10,S} -15 H u0 {10,S} -16 H u0 {11,S} -17 H u0 {12,S} -18 H u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - entry( label = "Carbene_D_triplet", group = @@ -138,20 +78,6 @@ """, ) -# entry( -# label = "Carbene_D_singlet", -# group = -# """ -# 1 C u0 p1 {2,D} -# 2 C u0 {1,D} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" -# -# """, -# ) - entry( label = "Carbene_S_triplet", group = @@ -166,89 +92,13 @@ """, ) -# entry( -# label = "Carbene_S_singlet", -# group = -# """ -# 1 C u0 p1 {2,S} -# 2 R!H u0 {1,S} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" -# -# """, -# ) - entry( label = "O3", group = """ -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O3.", - group = -""" -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u1 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O3..", - group = -""" -1 O u1 {2,S} -2 O u0 {1,S} {3,S} -3 O u1 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O4", - group = -""" -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u0 {2,S} {4,S} -4 O u0 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O4.", - group = -""" -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u0 {2,S} {4,S} -4 O u1 {3,S} +1 O u[0,1] {2,S} +2 O u0 {1,S} {3,S} +3 O u[0,1] {2,S} """, shortDesc = u"""""", longDesc = @@ -289,31 +139,14 @@ """, ) -# entry( -# label = "cyclopropyne", -# group = -# """ -# 1 C u0 {2,T} {3,S} -# 2 C u0 {1,T} {3,S} -# 3 C u0 {1,S} {2,S} {4,S} {5,S} -# 4 H u0 {3,S} -# 5 H u0 {3,S} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" -# -# """, -# ) - entry( label = "cyclobutyne", group = """ -1 R!H ux {2,T} {4,[S,D,T]} -2 R!H ux {1,T} {3,[S,D,T]} -3 R!H ux {2,[S,D,T]} {4,[S,D,T]} -4 R!H ux {1,[S,D,T]} {3,[S,D,T]} +1 R!H ux {2,T} {4,S} +2 R!H ux {1,T} {3,S} +3 R!H ux {2,S} {4,[S,D,T,B]} +4 R!H ux {1,S} {3,[S,D,T,B]} """, shortDesc = u"""""", longDesc = @@ -321,166 +154,6 @@ """, ) -entry( - label = "s2_3_4_yne_1", - group = -""" -1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} -4 R!H ux {1,[S,D,T,B]} {5,T} -5 R!H ux {2,[S,D,T,B]} {4,T} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_4_4_yne_1", - group = -""" -1 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,T} -4 R!H ux {1,[S,D,T,B]} {3,T} -5 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_4_5_yne_5", - group = -""" -1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,T} -4 R!H ux {2,[S,D,T,B]} {3,T} -5 R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]} -6 R!H ux {2,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {5,[S,D,T,B]} {6,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_4_6_yne_6", - group = -""" -1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,T} -4 R!H ux {2,[S,D,T,B]} {3,T} -5 R!H ux {2,[S,D,T,B]} {8,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "strained_tetracyclic_1", - group = -""" -1 R!H ux {2,[S,D,T,B]} {9,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} {10,[S,D,T,B]} -9 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} -10 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -For certain unsaturated versions of this strained tetracyclic, RMG finds multiple reverse H-abstraction reactions, causing RMG -to crash. -""", -) - -entry( - label = "strained_tricyclic_1", - group = -""" -2 R!H ux {3,[S,D,T,B]} {10,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {5,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -For certain unsaturated versions of this strained tricyclic, RMG's Clar optimization fails, causing RMG -to crash. -""", -) - -entry( - label = "strained_tricyclic_2", - group = -""" -1 R!H ux {2,[S,D,T,B]} {10,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Certain unsaturated versions of this strained tricyclic cause RMG -to crash. -""", -) - -entry( - label = "strained_tricyclic_3", - group = -""" -1 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Certain unsaturated versions of this strained tricyclic cause RMG -to crash. -""", -) - entry( label = "CO_birad", species = @@ -623,7 +296,7 @@ shortDesc = u"""""", longDesc = u""" -The S2--SH complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SH bond length), +The N2--SH complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SH bond length), yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [SH] to N#N. Other resonance structures of it which are forbidden as well via this entry are: @@ -641,6 +314,23 @@ """, ) +entry( + label = "N2SO", + species = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 N u0 p0 c+1 {2,D} {4,D} +4 N u0 p2 c-1 {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" +The N2--SO complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SO bond length), +yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [S][O] to N#N. +""", +) + entry( label = "SO3(T)", species = diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index f2ff696515..43dd6c08c9 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -11,6 +11,7 @@ reverse = "Three_Ring_Cleavage" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,21 +20,21 @@ ]) entry( - index = 1, + index = 0, label = "elec_def", group = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom_singlet, S_atom_singlet, imidogen_singlet}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond", group = "OR{mb_carbonyl, mb_db, mb_tb}", kinetics = None, ) entry( - index = 3, + index = 2, label = "o_atom_singlet", group = """ @@ -43,7 +44,7 @@ ) entry( - index = 50, + index = 3, label = "S_atom_singlet", group = """ @@ -115,7 +116,7 @@ ) entry( - index = 45, + index = 8, label = "imidogen_singlet", group = """ @@ -126,7 +127,7 @@ ) entry( - index = 8, + index = 9, label = "mb_carbonyl", group = """ @@ -137,7 +138,7 @@ ) entry( - index = 9, + index = 10, label = "mb_carbonyl_2H", group = """ @@ -150,137 +151,137 @@ ) entry( - index = 51, - label = "mb_Scarbonyl_2H", + index = 11, + label = "mb_carbonyl_HNd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 H u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 10, - label = "mb_carbonyl_HNd", + index = 12, + label = "mb_carbonyl_HDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 52, - label = "mb_Scarbonyl_HNd", + index = 13, + label = "mb_carbonyl_NdNd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [Cs,O] u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 11, - label = "mb_carbonyl_HDe", + index = 14, + label = "mb_carbonyl_NdDe", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O u0 {1,D} -3 H u0 {1,S} +3 [Cs,O] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 53, - label = "mb_Scarbonyl_HDe", + index = 15, + label = "mb_carbonyl_DeDe", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 12, - label = "mb_carbonyl_NdNd", + index = 16, + label = "mb_Scarbonyl_2H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "mb_Scarbonyl_NdNd", + index = 17, + label = "mb_Scarbonyl_HNd", group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} +3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 13, - label = "mb_carbonyl_NdDe", + index = 18, + label = "mb_Scarbonyl_HDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "mb_Scarbonyl_NdDe", + index = 19, + label = "mb_Scarbonyl_NdNd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 14, - label = "mb_carbonyl_DeDe", + index = 20, + label = "mb_Scarbonyl_NdDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 21, label = "mb_Scarbonyl_DeDe", group = """ @@ -293,7 +294,7 @@ ) entry( - index = 15, + index = 22, label = "mb_db", group = """ @@ -304,7 +305,7 @@ ) entry( - index = 16, + index = 23, label = "mb_db_dbSub", group = """ @@ -316,7 +317,7 @@ ) entry( - index = 17, + index = 24, label = "mb_db_unsub", group = """ @@ -331,7 +332,7 @@ ) entry( - index = 18, + index = 25, label = "mb_db_monosub", group = """ @@ -346,7 +347,7 @@ ) entry( - index = 19, + index = 26, label = "mb_db_monosub_Nd", group = """ @@ -361,7 +362,7 @@ ) entry( - index = 20, + index = 27, label = "mb_db_monosub_De", group = """ @@ -376,7 +377,7 @@ ) entry( - index = 21, + index = 28, label = "mb_db_onecdisub", group = """ @@ -391,7 +392,7 @@ ) entry( - index = 22, + index = 29, label = "mb_db_onecdisub_Nd", group = """ @@ -406,7 +407,7 @@ ) entry( - index = 23, + index = 30, label = "mb_db_onecdisub_oneDe", group = """ @@ -421,7 +422,7 @@ ) entry( - index = 24, + index = 31, label = "mb_db_onecdisub_twoDe", group = """ @@ -436,7 +437,7 @@ ) entry( - index = 25, + index = 32, label = "mb_db_twocdisub", group = """ @@ -451,7 +452,7 @@ ) entry( - index = 26, + index = 33, label = "mb_db_twocdisub_Nd", group = """ @@ -466,7 +467,7 @@ ) entry( - index = 27, + index = 34, label = "mb_db_twocdisub_oneDe", group = """ @@ -481,7 +482,7 @@ ) entry( - index = 28, + index = 35, label = "mb_db_twocdisub_twoDe", group = """ @@ -496,7 +497,7 @@ ) entry( - index = 29, + index = 36, label = "mb_db_trisub", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 30, + index = 37, label = "mb_db_trisub_Nd", group = """ @@ -526,7 +527,7 @@ ) entry( - index = 31, + index = 38, label = "mb_db_trisub_oneMDe", group = """ @@ -541,7 +542,7 @@ ) entry( - index = 32, + index = 39, label = "mb_db_trisub_oneDDe", group = """ @@ -556,7 +557,7 @@ ) entry( - index = 33, + index = 40, label = "mb_db_trisub_onectwoDe", group = """ @@ -571,7 +572,7 @@ ) entry( - index = 34, + index = 41, label = "mb_db_trisub_twoctwoDe", group = """ @@ -586,7 +587,7 @@ ) entry( - index = 35, + index = 42, label = "mb_db_trisub_threeDe", group = """ @@ -601,7 +602,7 @@ ) entry( - index = 36, + index = 43, label = "mb_db_tetrasub", group = """ @@ -616,7 +617,7 @@ ) entry( - index = 37, + index = 44, label = "mb_db_tetrasub_Nd", group = """ @@ -631,7 +632,7 @@ ) entry( - index = 38, + index = 45, label = "mb_db_tetrasub_oneDe", group = """ @@ -646,7 +647,7 @@ ) entry( - index = 39, + index = 46, label = "mb_db_tetrasub_onectwoDe", group = """ @@ -661,7 +662,7 @@ ) entry( - index = 40, + index = 47, label = "mb_db_tetrasub_twoctwoDe", group = """ @@ -676,7 +677,7 @@ ) entry( - index = 41, + index = 48, label = "mb_db_tetrasub_threeDe", group = """ @@ -691,7 +692,7 @@ ) entry( - index = 42, + index = 49, label = "mb_db_tetrasub_fourDe", group = """ @@ -706,7 +707,7 @@ ) entry( - index = 43, + index = 50, label = "mb_tb", group = """ @@ -717,7 +718,7 @@ ) entry( - index = 44, + index = 51, label = "mb_tb_unsub", group = """ @@ -730,7 +731,7 @@ ) entry( - index = 45, + index = 52, label = "mb_tb_monosub", group = """ @@ -743,20 +744,20 @@ ) entry( - index = 46, + index = 53, label = "mb_tb_monosub_Nd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} 3 [Cs,O2s,S2s] u0 {1,S} -4 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 47, + index = 54, label = "mb_tb_disub", group = """ @@ -769,12 +770,12 @@ ) entry( - index = 48, + index = 55, label = "mb_tb_disub_twoNd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} 3 [Cs,O2s,S2s] u0 {1,S} 4 [Cs,O2s,S2s] u0 {2,S} """, @@ -844,12 +845,12 @@ forbidden( label = "O0sc", - group = + group = """ 1 *3 O0sc u0 p3 c-1 """, shortDesc = u"""""", - longDesc = + longDesc = u""" This will form unreasonable structures such as C=N + C1[O-](N1)[N+]#N <=> C1[O-](N1)[N+]#N """, diff --git a/input/kinetics/families/1+2_Cycloaddition/rules.py b/input/kinetics/families/1+2_Cycloaddition/rules.py index 70697e3aac..680d06f1af 100644 --- a/input/kinetics/families/1+2_Cycloaddition/rules.py +++ b/input/kinetics/families/1+2_Cycloaddition/rules.py @@ -32,7 +32,7 @@ Tmin = (296, 'K'), Tmax = (728, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Frey et al [192]""", ) @@ -46,7 +46,7 @@ E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Gaedtke et al [194]""", longDesc = u""" @@ -65,7 +65,7 @@ E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Gaedtke et al [194]""", longDesc = u""" @@ -85,7 +85,7 @@ Tmin = (275, 'K'), Tmax = (360, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Herbrechtsmeier et al [195]""", longDesc = u""" @@ -105,7 +105,7 @@ Tmin = (298, 'K'), Tmax = (410, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Smith [196]""", longDesc = u""" @@ -127,7 +127,7 @@ Tmin = (298, 'K'), Tmax = (410, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Smith [196]""", longDesc = u""" @@ -148,7 +148,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Cvetanovic [197]""", longDesc = u""" @@ -169,7 +169,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Cvetanovic [197]""", longDesc = u""" @@ -191,7 +191,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,acetylene]""", ) @@ -206,7 +206,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,ethene]""", ) @@ -221,7 +221,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,propyne]""", ) @@ -236,7 +236,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,propene]""", ) @@ -251,7 +251,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,propadiene]""", ) @@ -266,7 +266,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,2-butyne]""", ) @@ -281,7 +281,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,1,3-butadiene]""", ) diff --git a/input/kinetics/families/1,2-Birad_to_alkene/groups.py b/input/kinetics/families/1,2-Birad_to_alkene/groups.py index 4dbcf1ad6b..71b2f032f5 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/groups.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/groups.py @@ -4,13 +4,14 @@ name = "1,2-Birad_to_alkene/groups" shortDesc = u"" longDesc = u""" + """ template(reactants=["Y_12birad"], products=["Y_multiple_bond"], ownReverse=False) -reverse = None -reversible = False +reverse = "None" +reversible = False recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -18,23 +19,23 @@ ]) entry( - index = 1, + index = 0, label = "Y_12birad", group = "OR{CsCs, NOS}", kinetics = None, ) entry( - index = 17, + index = 1, label = "CsCs", - group = "OR{Y_12_00, Y_12_10, Y_12_20, Y_12_30, Y_12_40, Y_12_01, Y_12_02, Y_12_03, Y_12_04, Y_12_11, Y_12_12,Y_12_21, Y_12_22, Y_12_13, Y_12_31}", + group = "OR{Y_12_00, Y_12_10, Y_12_20, Y_12_30, Y_12_40, Y_12_01, Y_12_02, Y_12_03, Y_12_04, Y_12_11, Y_12_12, Y_12_21, Y_12_22, Y_12_13, Y_12_31}", kinetics = None, ) entry( index = 2, label = "Y_12_00", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -49,14 +50,14 @@ entry( index = 3, label = "Y_12_10", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cs,O2s] u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -69,69 +70,69 @@ ) entry( - index = -1, + index = 5, label = "Y_12_20a", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = -1, + index = 6, label = "Y_12_20b", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 H u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 H u0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 5, + index = 7, label = "Y_12_30", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 6, + index = 8, label = "Y_12_40", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = 7, + index = 9, label = "Y_12_01", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -144,16 +145,16 @@ ) entry( - index = 8, + index = 10, label = "Y_12_02", group = "OR{Y_12_02a, Y_12_02b}", kinetics = None, ) entry( - index = -1, + index = 11, label = "Y_12_02a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -166,9 +167,9 @@ ) entry( - index = -1, + index = 12, label = "Y_12_02b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -181,9 +182,9 @@ ) entry( - index = 9, + index = 13, label = "Y_12_03", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -196,9 +197,9 @@ ) entry( - index = 10, + index = 14, label = "Y_12_04", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -211,21 +212,21 @@ ) entry( - index = 11, + index = 15, label = "Y_12_11", group = "OR{Y_12_11a, Y_12_11b}", kinetics = None, ) entry( - index = -1, + index = 16, label = "Y_12_11a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 H u0 {2,S} 6 H u0 {2,S} """, @@ -233,51 +234,51 @@ ) entry( - index = -1, + index = 17, label = "Y_12_11b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, + index = 18, label = "Y_12_12", group = "OR{Y_12_12a, Y_12_12b}", kinetics = None, ) entry( - index = -1, + index = 19, label = "Y_12_12a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 H u0 {2,S} """, kinetics = None, ) entry( - index = -1, + index = 20, label = "Y_12_12b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} 6 H u0 {2,S} """, @@ -285,21 +286,21 @@ ) entry( - index = 13, + index = 21, label = "Y_12_21", group = "OR{Y_12_21a, Y_12_21b}", kinetics = None, ) entry( - index = -1, + index = 22, label = "Y_12_21a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} 6 H u0 {2,S} """, @@ -307,113 +308,113 @@ ) entry( - index = -1, + index = 23, label = "Y_12_21b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 H u0 {2,S} """, kinetics = None, ) entry( - index = 14, + index = 24, label = "Y_12_22", group = "OR{Y_12_22a, Y_12_22b}", kinetics = None, ) entry( - index = -1, + index = 25, label = "Y_12_22a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = -1, + index = 26, label = "Y_12_22b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = 15, + index = 27, label = "Y_12_13", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = 16, + index = 28, label = "Y_12_31", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 18, + index = 29, label = "NOS", - group = + group = """ -1 *1 [N,O,S] u1 px c0 {2,[S,D]} -2 *2 [N,O,S,C] u1 px c0 {1,[S,D]} +1 *1 [N,O,S] u1 c0 {2,[S,D]} +2 *2 [N,O,S,C] u1 c0 {1,[S,D]} """, kinetics = None, ) entry( - index = 19, + index = 30, label = "N", - group = + group = """ -1 *1 N u1 px c0 {2,[S,D]} -2 *2 N u1 px c0 {1,[S,D]} +1 *1 N u1 c0 {2,[S,D]} +2 *2 N u1 c0 {1,[S,D]} """, kinetics = None, ) entry( - index = 20, + index = 31, label = "N3s", - group = + group = """ 1 *1 N3s u1 p1 c0 {2,S} 2 *2 N3s u1 p1 c0 {1,S} @@ -422,9 +423,9 @@ ) entry( - index = 21, + index = 32, label = "N3d", - group = + group = """ 1 *1 N3d u1 p1 c0 {2,D} 2 *2 N3d u1 p1 c0 {1,D} @@ -433,20 +434,20 @@ ) entry( - index = 22, + index = 33, label = "S", - group = + group = """ -1 *1 S u1 px c0 {2,[S,D]} -2 *2 [S,O] u1 px c0 {1,[S,D]} +1 *1 S u1 c0 {2,[S,D]} +2 *2 [S,O] u1 c0 {1,[S,D]} """, kinetics = None, ) entry( - index = 23, + index = 34, label = "SX2", - group = + group = """ 1 *1 S4d u1 p1 c0 {2,S} {3,D} 2 *2 [S2s,O2s] u1 p2 c0 {1,S} @@ -456,9 +457,9 @@ ) entry( - index = 24, + index = 35, label = "SO2", - group = + group = """ 1 *1 S4d u1 p1 c0 {2,S} {3,D} 2 *2 O2s u1 p2 c0 {1,S} @@ -468,9 +469,9 @@ ) entry( - index = 25, + index = 36, label = "SX3", - group = + group = """ 1 *1 S6dd u1 p0 c0 {2,S} {3,D} {4,D} 2 *2 [S2s,O2s] u1 p2 c0 {1,S} @@ -481,9 +482,9 @@ ) entry( - index = 26, + index = 37, label = "SO3", - group = + group = """ 1 *1 S6dd u1 p0 c0 {2,S} {3,D} {4,D} 2 *2 O2s u1 p2 c0 {1,S} @@ -538,13 +539,13 @@ forbidden( label = "O2", - group = + group = """ 1 *1 O2s u1 p2 c0 {2,S} 2 *2 O2s u1 p2 c0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" The ground state of these three isoelectrinic structures (O2, S2, SO) is the triplet form, hence they behave differently than this family @@ -553,26 +554,29 @@ forbidden( label = "S2", - group = + group = """ 1 *1 S2s u1 p2 c0 {2,S} 2 *2 S2s u1 p2 c0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" + """, ) forbidden( label = "SO", - group = + group = """ 1 *1 S2s u1 p2 c0 {2,S} 2 *2 O2s u1 p2 c0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" + """, ) + diff --git a/input/kinetics/families/1,2-Birad_to_alkene/rules.py b/input/kinetics/families/1,2-Birad_to_alkene/rules.py index 69fb0e27a8..454406cbcb 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/rules.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/rules.py @@ -48,7 +48,6 @@ 15. Y_12_13 300-1500 7.94E+6 0 0 0.0 0 0 0 0 5 16. Y_12_31 300-1500 1.26E+7 0 0 0.0 0 0 0 0 5 """ - entry( index = 1, label = "Y_12birad", @@ -75,7 +74,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -90,7 +89,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -105,7 +104,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -120,7 +119,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -135,7 +134,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -150,7 +149,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -165,7 +164,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -180,7 +179,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -195,7 +194,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -210,7 +209,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -225,7 +224,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -240,7 +239,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -255,7 +254,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -270,7 +269,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -285,6 +284,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) + diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt b/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt index cc4f481a83..a69adda7d6 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt +++ b/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt @@ -8,3 +8,4 @@ SO2(S) 1 S u0 p1 c0 {2,D} {3,D} 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} + diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py b/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py index f42edb186e..30993c547b 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py @@ -6,16 +6,14 @@ longDesc = u""" """ - entry( - index = 1, + index = 0, label = "SO2(T) => SO2(S)", - degeneracy = 1, + degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.0e+10, 's^-1'), n=0, Ea=(0, 'kcal/mol')), + kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""""", - longDesc = + longDesc = u""" taken from: F.B. Wampler, K. Otsuka, J.G. Calvert, E.K. Damon, Int. J. Chem. Kin., 1973, 5(4), 669-690, doi: 10.1002/kin.550050417 @@ -24,3 +22,4 @@ T.N. Rao, S.S. Collier, J.G. Calvet, JACS, 1969, 91(7), 1616-1612, doi: 10.1021/ja01035a006 """, ) + diff --git a/input/kinetics/families/1,2_Insertion_CO/groups.py b/input/kinetics/families/1,2_Insertion_CO/groups.py index 3ac0fb02ab..bf8ed40e68 100644 --- a/input/kinetics/families/1,2_Insertion_CO/groups.py +++ b/input/kinetics/families/1,2_Insertion_CO/groups.py @@ -11,6 +11,7 @@ reverse = "1,1_Elimination" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*4'], ['GAIN_PAIR', '*4', '1'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "COS", group = """ @@ -32,7 +33,14 @@ ) entry( - index = 3, + index = 1, + label = "RR'", + group = "OR{R_H, R_R'}", + kinetics = None, +) + +entry( + index = 2, label = "CO", group = """ @@ -43,7 +51,7 @@ ) entry( - index = 50, + index = 3, label = "CS", group = """ @@ -54,14 +62,7 @@ ) entry( - index = 2, - label = "RR'", - group = "OR{R_H, R_R'}", - kinetics = None, -) - -entry( - index = 5, + index = 4, label = "R_H", group = """ @@ -72,7 +73,7 @@ ) entry( - index = 6, + index = 5, label = "H2", group = """ @@ -83,7 +84,7 @@ ) entry( - index = 7, + index = 6, label = "Ct_H", group = """ @@ -94,7 +95,7 @@ ) entry( - index = 8, + index = 7, label = "acetylene", group = """ @@ -107,7 +108,7 @@ ) entry( - index = 9, + index = 8, label = "RO_H", group = """ @@ -119,31 +120,31 @@ ) entry( - index = 51, - label = "RS_H", + index = 9, + label = "CsO_H", group = """ -1 *2 S u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 6, - label = "CsO_H", + index = 10, + label = "RS_H", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} +1 *2 S u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 52, + index = 11, label = "CsS_H", group = """ @@ -155,7 +156,7 @@ ) entry( - index = 7, + index = 12, label = "Cd_H", group = """ @@ -168,7 +169,7 @@ ) entry( - index = 8, + index = 13, label = "Cd_pri", group = """ @@ -181,7 +182,7 @@ ) entry( - index = 13, + index = 14, label = "ethene", group = """ @@ -196,7 +197,7 @@ ) entry( - index = 14, + index = 15, label = "Cd_sec", group = """ @@ -209,7 +210,7 @@ ) entry( - index = 10, + index = 16, label = "Cd/H/NonDeC", group = """ @@ -222,7 +223,7 @@ ) entry( - index = 11, + index = 17, label = "Cd/H/NonDeO", group = """ @@ -235,7 +236,7 @@ ) entry( - index = 53, + index = 18, label = "Cd/H/NonDeS", group = """ @@ -248,7 +249,7 @@ ) entry( - index = 12, + index = 19, label = "Cd/H/OneDe", group = """ @@ -261,7 +262,7 @@ ) entry( - index = 13, + index = 20, label = "Cb_H", group = """ @@ -274,7 +275,7 @@ ) entry( - index = 14, + index = 21, label = "Cs_H", group = """ @@ -288,7 +289,7 @@ ) entry( - index = 15, + index = 22, label = "C_methane", group = """ @@ -302,7 +303,7 @@ ) entry( - index = 16, + index = 23, label = "C_pri", group = """ @@ -316,7 +317,7 @@ ) entry( - index = 17, + index = 24, label = "C_pri/NonDeC", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 18, + index = 25, label = "C_pri/NonDeO", group = """ @@ -344,7 +345,7 @@ ) entry( - index = 54, + index = 26, label = "C_pri/NonDeS", group = """ @@ -358,7 +359,7 @@ ) entry( - index = 19, + index = 27, label = "C_pri/De", group = """ @@ -372,7 +373,7 @@ ) entry( - index = 25, + index = 28, label = "C_pri/Cd", group = """ @@ -386,7 +387,7 @@ ) entry( - index = 26, + index = 29, label = "C_pri/Ct", group = """ @@ -400,7 +401,7 @@ ) entry( - index = 27, + index = 30, label = "C_sec", group = """ @@ -414,7 +415,7 @@ ) entry( - index = 21, + index = 31, label = "C/H2/NonDeC", group = """ @@ -428,7 +429,7 @@ ) entry( - index = 22, + index = 32, label = "C/H2/NonDeO", group = """ @@ -442,7 +443,7 @@ ) entry( - index = 23, + index = 33, label = "C/H2/CsO", group = """ @@ -456,7 +457,7 @@ ) entry( - index = 24, + index = 34, label = "C/H2/O2", group = """ @@ -470,7 +471,7 @@ ) entry( - index = 55, + index = 35, label = "C/H2/NonDeS", group = """ @@ -484,7 +485,7 @@ ) entry( - index = 56, + index = 36, label = "C/H2/CsS", group = """ @@ -498,7 +499,7 @@ ) entry( - index = 57, + index = 37, label = "C/H2/S2", group = """ @@ -512,7 +513,7 @@ ) entry( - index = 25, + index = 38, label = "C/H2/OneDe", group = """ @@ -526,7 +527,7 @@ ) entry( - index = 26, + index = 39, label = "C/H2/OneDeC", group = """ @@ -540,7 +541,7 @@ ) entry( - index = 27, + index = 40, label = "C/H2/OneDeO", group = """ @@ -554,7 +555,7 @@ ) entry( - index = 58, + index = 41, label = "C/H2/OneDeS", group = """ @@ -568,7 +569,7 @@ ) entry( - index = 28, + index = 42, label = "C/H2/TwoDe", group = """ @@ -582,7 +583,7 @@ ) entry( - index = 29, + index = 43, label = "C_ter", group = """ @@ -596,7 +597,7 @@ ) entry( - index = 30, + index = 44, label = "C/H/NonDeC", group = """ @@ -610,7 +611,7 @@ ) entry( - index = 31, + index = 45, label = "C/H/Cs3", group = """ @@ -624,7 +625,7 @@ ) entry( - index = 32, + index = 46, label = "C/H/NDMustO", group = """ @@ -638,7 +639,7 @@ ) entry( - index = 59, + index = 47, label = "C/H/NDMustS", group = """ @@ -652,7 +653,7 @@ ) entry( - index = 33, + index = 48, label = "C/H/OneDe", group = """ @@ -666,7 +667,7 @@ ) entry( - index = 34, + index = 49, label = "C/H/Cs2", group = """ @@ -680,7 +681,7 @@ ) entry( - index = 35, + index = 50, label = "C/H/ODMustO", group = """ @@ -694,7 +695,7 @@ ) entry( - index = 36, + index = 51, label = "C/H/TwoDe", group = """ @@ -708,7 +709,7 @@ ) entry( - index = 37, + index = 52, label = "C/H/Cs", group = """ @@ -722,7 +723,7 @@ ) entry( - index = 38, + index = 53, label = "C/H/TDMustO", group = """ @@ -736,7 +737,7 @@ ) entry( - index = 39, + index = 54, label = "C/H/ThreeDe", group = """ @@ -750,12 +751,12 @@ ) entry( - index = 47, + index = 55, label = "R_R'", group = """ 1 *2 [Cs,Sis,N] u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 px c0 {1,S} +2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -764,12 +765,12 @@ ) entry( - index = 41, + index = 56, label = "Cs_Cs", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} +2 *3 Cs u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -778,12 +779,12 @@ ) entry( - index = 42, + index = 57, label = "C_methyl_C_methyl", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -795,12 +796,12 @@ ) entry( - index = 43, + index = 58, label = "C_methyl_C_pri", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -812,12 +813,12 @@ ) entry( - index = 44, + index = 59, label = "C_methyl_C_sec", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -829,12 +830,12 @@ ) entry( - index = 45, + index = 60, label = "C_methyl_C_ter", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -846,12 +847,12 @@ ) entry( - index = 46, + index = 61, label = "Cs_Cd", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} +2 *3 Cd u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -860,12 +861,12 @@ ) entry( - index = 47, + index = 62, label = "C_methyl_Cd_pri", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -876,12 +877,12 @@ ) entry( - index = 48, + index = 63, label = "C_methyl_Cd_sec", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -892,12 +893,12 @@ ) entry( - index = 49, + index = 64, label = "Cs_Cb", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cb u0 px c0 {1,S} +2 *3 Cb u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} diff --git a/input/kinetics/families/1,2_Insertion_CO/rules.py b/input/kinetics/families/1,2_Insertion_CO/rules.py index 2edb9448a9..f29e5004a8 100644 --- a/input/kinetics/families/1,2_Insertion_CO/rules.py +++ b/input/kinetics/families/1,2_Insertion_CO/rules.py @@ -37,7 +37,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -57,7 +57,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -97,7 +97,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -117,7 +117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations by Franklin, 2010""", longDesc = u""" diff --git a/input/kinetics/families/1,2_Insertion_carbene/groups.py b/input/kinetics/families/1,2_Insertion_carbene/groups.py index 594e09fdbc..fcc6c06296 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/groups.py +++ b/input/kinetics/families/1,2_Insertion_carbene/groups.py @@ -11,6 +11,7 @@ reverse = "1,1_Elimination" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -19,7 +20,7 @@ ]) entry( - index = 4, + index = 0, label = "carbene", group = """ @@ -31,14 +32,14 @@ ) entry( - index = 2, + index = 1, label = "RR'", group = "OR{R_H, R_R'}", kinetics = None, ) entry( - index = 5, + index = 2, label = "R_H", group = """ @@ -49,7 +50,7 @@ ) entry( - index = 6, + index = 3, label = "H2", group = """ @@ -60,7 +61,7 @@ ) entry( - index = 7, + index = 4, label = "Ct_H", group = """ @@ -71,7 +72,7 @@ ) entry( - index = 8, + index = 5, label = "acetylene", group = """ @@ -84,7 +85,7 @@ ) entry( - index = 9, + index = 6, label = "RO_H", group = """ @@ -96,7 +97,7 @@ ) entry( - index = 50, + index = 7, label = "CsO_H", group = """ @@ -108,7 +109,7 @@ ) entry( - index = 51, + index = 8, label = "RS_H", group = """ @@ -120,7 +121,7 @@ ) entry( - index = 52, + index = 9, label = "CsS_H", group = """ @@ -132,7 +133,7 @@ ) entry( - index = 7, + index = 10, label = "Cd_H", group = """ @@ -145,7 +146,7 @@ ) entry( - index = 8, + index = 11, label = "Cd_pri", group = """ @@ -158,7 +159,7 @@ ) entry( - index = 13, + index = 12, label = "ethene", group = """ @@ -173,7 +174,7 @@ ) entry( - index = 14, + index = 13, label = "Cd_sec", group = """ @@ -186,7 +187,7 @@ ) entry( - index = 10, + index = 14, label = "Cd/H/NonDeC", group = """ @@ -199,7 +200,7 @@ ) entry( - index = 11, + index = 15, label = "Cd/H/NonDeO", group = """ @@ -212,7 +213,7 @@ ) entry( - index = 53, + index = 16, label = "Cd/H/NonDeS", group = """ @@ -225,7 +226,7 @@ ) entry( - index = 12, + index = 17, label = "Cd/H/OneDe", group = """ @@ -238,7 +239,7 @@ ) entry( - index = 13, + index = 18, label = "Cb_H", group = """ @@ -251,7 +252,7 @@ ) entry( - index = 14, + index = 19, label = "Cs_H", group = """ @@ -265,7 +266,7 @@ ) entry( - index = 15, + index = 20, label = "C_methane", group = """ @@ -279,7 +280,7 @@ ) entry( - index = 16, + index = 21, label = "C_pri", group = """ @@ -293,7 +294,7 @@ ) entry( - index = 17, + index = 22, label = "C_pri/NonDeC", group = """ @@ -307,7 +308,7 @@ ) entry( - index = 18, + index = 23, label = "C_pri/NonDeO", group = """ @@ -321,7 +322,7 @@ ) entry( - index = 54, + index = 24, label = "C_pri/NonDeS", group = """ @@ -335,7 +336,7 @@ ) entry( - index = 19, + index = 25, label = "C_pri/De", group = """ @@ -349,7 +350,7 @@ ) entry( - index = 25, + index = 26, label = "C_pri/Cd", group = """ @@ -363,7 +364,7 @@ ) entry( - index = 26, + index = 27, label = "C_pri/Ct", group = """ @@ -377,7 +378,7 @@ ) entry( - index = 27, + index = 28, label = "C_sec", group = """ @@ -391,7 +392,7 @@ ) entry( - index = 21, + index = 29, label = "C/H2/NonDeC", group = """ @@ -405,21 +406,21 @@ ) entry( - index = 22, + index = 30, label = "C/H2/NonDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 31, label = "C/H2/CsO", group = """ @@ -433,7 +434,7 @@ ) entry( - index = 24, + index = 32, label = "C/H2/O2", group = """ @@ -447,21 +448,21 @@ ) entry( - index = 55, + index = 33, label = "C/H2/NonDeS", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 S2s u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S2s u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 34, label = "C/H2/CsS", group = """ @@ -475,7 +476,7 @@ ) entry( - index = 57, + index = 35, label = "C/H2/S2", group = """ @@ -489,7 +490,7 @@ ) entry( - index = 25, + index = 36, label = "C/H2/OneDe", group = """ @@ -503,7 +504,7 @@ ) entry( - index = 26, + index = 37, label = "C/H2/OneDeC", group = """ @@ -517,7 +518,7 @@ ) entry( - index = 27, + index = 38, label = "C/H2/OneDeO", group = """ @@ -531,7 +532,7 @@ ) entry( - index = 58, + index = 39, label = "C/H2/OneDeS", group = """ @@ -545,7 +546,7 @@ ) entry( - index = 28, + index = 40, label = "C/H2/TwoDe", group = """ @@ -559,7 +560,7 @@ ) entry( - index = 29, + index = 41, label = "C_ter", group = """ @@ -573,7 +574,7 @@ ) entry( - index = 30, + index = 42, label = "C/H/NonDeC", group = """ @@ -587,7 +588,7 @@ ) entry( - index = 31, + index = 43, label = "C/H/Cs3", group = """ @@ -601,7 +602,7 @@ ) entry( - index = 32, + index = 44, label = "C/H/NDMustO", group = """ @@ -615,7 +616,7 @@ ) entry( - index = 59, + index = 45, label = "C/H/NDMustS", group = """ @@ -629,7 +630,7 @@ ) entry( - index = 33, + index = 46, label = "C/H/OneDe", group = """ @@ -643,7 +644,7 @@ ) entry( - index = 34, + index = 47, label = "C/H/Cs2", group = """ @@ -657,7 +658,7 @@ ) entry( - index = 35, + index = 48, label = "C/H/ODMustO", group = """ @@ -671,7 +672,7 @@ ) entry( - index = 60, + index = 49, label = "C/H/ODMustS", group = """ @@ -685,7 +686,7 @@ ) entry( - index = 36, + index = 50, label = "C/H/TwoDe", group = """ @@ -699,7 +700,7 @@ ) entry( - index = 37, + index = 51, label = "C/H/Cs", group = """ @@ -713,7 +714,7 @@ ) entry( - index = 38, + index = 52, label = "C/H/TDMustO", group = """ @@ -727,7 +728,7 @@ ) entry( - index = 61, + index = 53, label = "C/H/TDMustS", group = """ @@ -741,7 +742,7 @@ ) entry( - index = 39, + index = 54, label = "C/H/ThreeDe", group = """ @@ -755,12 +756,12 @@ ) entry( - index = 47, + index = 55, label = "R_R'", group = """ -1 *2 [Cs,Sis,N] u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 px c0 {1,S} +1 *2 [Cs,Sis,N] u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -769,12 +770,12 @@ ) entry( - index = 41, + index = 56, label = "Cs_Cs", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -783,12 +784,12 @@ ) entry( - index = 42, + index = 57, label = "C_methyl_C_methyl", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -800,12 +801,12 @@ ) entry( - index = 43, + index = 58, label = "C_methyl_C_pri", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -817,12 +818,12 @@ ) entry( - index = 44, + index = 59, label = "C_methyl_C_sec", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -834,12 +835,12 @@ ) entry( - index = 45, + index = 60, label = "C_methyl_C_ter", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -851,12 +852,12 @@ ) entry( - index = 46, + index = 61, label = "Cs_Cd", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -865,12 +866,12 @@ ) entry( - index = 47, + index = 62, label = "C_methyl_Cd_pri", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -881,12 +882,12 @@ ) entry( - index = 48, + index = 63, label = "C_methyl_Cd_sec", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -897,12 +898,12 @@ ) entry( - index = 49, + index = 64, label = "Cs_Cb", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cb u0 px c0 {1,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cb u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt index db8fe9969c..273a9bd5cc 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt @@ -1,31 +1,37 @@ -CH2 -multiplicity 1 -1 *1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C2H2 -1 *2 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +benzene +1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} -CH3CCH -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} +CH2CCH2 +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} 4 *3 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -C2H4 -1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +CH3CCCH3_r1 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3CHCH2 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -38,14 +44,96 @@ CH3CHCH2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH3CCH_r1 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 *2 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} +CH3CH2CCCH3 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3CCH +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *3 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3CHCHCH3 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH3CH2CCH +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +CH2 +1 *1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2CHCHCH2_r2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHCHCH2_r1 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH3CHCCH2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3CCCH3 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -59,6 +147,51 @@ CH3CCCH3 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +CH2C(CH3)CH3 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H2 +1 *2 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +toluene +1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 *1 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + CH3CCH_r2 1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,T} @@ -68,17 +201,43 @@ CH3CCH_r2 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} -CH3CH2CCH +CH3CCH_r1 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} + +CH2C(CH3)CHCH2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3CH2CHCH2 1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} 5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} CH3CHCH2_r1 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -91,21 +250,6 @@ CH3CHCH2_r1 8 *3 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH3CHCHCH3 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - - CH3CHCH2_r2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} @@ -117,20 +261,6 @@ CH3CHCH2_r2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH2C(CH3)CH3 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - CH3CHCH2_r3 1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,D} {7,S} @@ -142,151 +272,18 @@ CH3CHCH2_r3 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} - -CH3CH2CHCH2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -CH2CCH2 -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH3CHCCH2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,D} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH2CHCHCH2_r1 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - CH3CHCHCHCH2 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} -3 C u0 p0 c0 {2,D} {4,S} {10,S} -4 C u0 p0 c0 {3,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -CH2CHCHCH2_r2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH2C(CH3)CHCH2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -CH3CCCH3_r1 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH3CH2CCCH3 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {5,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -benzene -1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,D} {11,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -toluene -1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,D} {11,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 *1 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py index 401d90529e..dfd70f5c8d 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py @@ -7,27 +7,26 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "CH2 + C2H2 <=> CH3CCH", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.63e+7, 'cm^3/(mol*s)', '*|/', 0.25), + A = (6.63e+07, 'cm^3/(mol*s)', '*|/', 0.25), n = 1.475, Ea = (-1.651, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -36,9 +35,9 @@ ) entry( - index = 2, + index = 1, label = "CH2 + C2H4 <=> CH3CHCH2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (5.3e+12, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.0073, @@ -46,15 +45,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -63,25 +62,25 @@ ) entry( - index = 3, + index = 2, label = "CH2 + CH3CCH_r1 <=> CH3CCCH3", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (2.03e+8, 'cm^3/(mol*s)', '*|/', 0.25), + A = (2.03e+08, 'cm^3/(mol*s)', '*|/', 0.25), n = 1.249, Ea = (-2.214, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -90,9 +89,9 @@ ) entry( - index = 4, + index = 3, label = "CH2 + CH3CCH_r2 <=> CH3CH2CCH", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (9.18e+10, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.524, @@ -100,15 +99,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -117,9 +116,9 @@ ) entry( - index = 5, + index = 4, label = "CH2 + CH3CHCH2_r1 <=> CH3CHCHCH3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (3.97e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.324, @@ -127,15 +126,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -144,9 +143,9 @@ ) entry( - index = 6, + index = 5, label = "CH2 + CH3CHCH2_r2 <=> CH2C(CH3)CH3", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.13e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.274, @@ -154,15 +153,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -171,9 +170,9 @@ ) entry( - index = 7, + index = 6, label = "CH2 + CH3CHCH2_r3 <=> CH3CH2CHCH2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.87e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.146, @@ -181,15 +180,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -198,25 +197,25 @@ ) entry( - index = 8, + index = 7, label = "CH2 + CH2CCH2 <=> CH3CHCCH2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( - A = (2.80e+11, 'cm^3/(mol*s)', '*|/', 0.25), + A = (2.8e+11, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.465, Ea = (-1.742, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -225,9 +224,9 @@ ) entry( - index = 9, + index = 8, label = "CH2 + CH2CHCHCH2_r1 <=> CH3CHCHCHCH2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (5.26e+11, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.313, @@ -235,15 +234,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -252,9 +251,9 @@ ) entry( - index = 10, + index = 9, label = "CH2 + CH2CHCHCH2_r2 <=> CH2C(CH3)CHCH2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (7.34e+10, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.498, @@ -262,15 +261,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -279,9 +278,9 @@ ) entry( - index = 11, + index = 10, label = "CH2 + CH3CCCH3_r1 <=> CH3CH2CCCH3", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (2.96e+10, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.797, @@ -289,15 +288,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -306,9 +305,9 @@ ) entry( - index = 12, + index = 11, label = "CH2 + benzene <=> toluene", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (6.48e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.272, @@ -316,18 +315,19 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" Quantum chemistry calculations at the CCSD(T)/CBS//CASPT2/cc-pVDZ level with hindered rotor corrections. A-factor error is estimated by source. """, -) \ No newline at end of file +) + diff --git a/input/kinetics/families/1,2_shiftC/groups.py b/input/kinetics/families/1,2_shiftC/groups.py new file mode 100644 index 0000000000..5d5aefa62d --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/groups.py @@ -0,0 +1,383 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_shiftC/groups" +shortDesc = u"" +longDesc = u""" +1,2-methyl shift from a Carbon to another Carbon. +Could possibly be generalized to include 1,2-methyl shift from an Oxygen to Carbon and vice versa. +1,2-methyl shift from Sulfur to Carbon has separate family (1,2_shiftS). +""" + +template(reactants=["cCCJ"], products=["cCCJ"], ownReverse=True) + +reversible = True +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +boundaryAtoms = ["*1", "*3"] + +entry( + index = 0, + label = "cCCJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 C u0 {1,S} {3,S} +3 *3 C u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "CJ", + group = +""" +1 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "C", + group = +""" +1 *1 C u0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "cCsCJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 C u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "cCs(-HH)CJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "cCs(-HR!H)CJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 {2,S} +4 H u0 {2,S} +5 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "cCs(-R!HR!H)CJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 {2,S} +4 R!H u0 {2,S} +5 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "cCdCJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cd u0 {1,S} {3,S} +3 *3 C u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CdsJ", + group = +""" +1 *3 Cd u1 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 9, + label = "CsJ", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "CsJ-HH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "CsJ-CsH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "CsJ-CsCs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "CsJ-SsH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "CsJ-SsSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "CsJ-CsSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 S2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "CsJ-TwoDe", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "CsJ-CdCd", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "CsJ-OneDe", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "CsJ-OneDeH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "CsJ-(CdCdCd)H", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "CsJ-CdH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "CsJ-OneDeCs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "CsJ-CdCs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "CsJ-OneDeSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "CsJ-CdSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "CH3", + group = +""" +1 *1 C u0 c0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: cCCJ + L2: cCsCJ + L3: cCs(-HH)CJ + L3: cCs(-HR!H)CJ + L3: cCs(-R!HR!H)CJ + L2: cCdCJ +L1: CJ + L2: CdsJ + L2: CsJ + L3: CsJ-HH + L3: CsJ-CsH + L3: CsJ-CsCs + L3: CsJ-SsH + L3: CsJ-SsSs + L3: CsJ-CsSs + L3: CsJ-TwoDe + L4: CsJ-CdCd + L3: CsJ-OneDe + L4: CsJ-OneDeH + L5: CsJ-(CdCdCd)H + L5: CsJ-CdH + L4: CsJ-OneDeCs + L5: CsJ-CdCs + L4: CsJ-OneDeSs + L5: CsJ-CdSs +L1: C + L2: CH3 +""" +) + diff --git a/input/kinetics/families/1,2_shiftC/rules.py b/input/kinetics/families/1,2_shiftC/rules.py new file mode 100644 index 0000000000..ebcc3262b5 --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_shiftC/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/1,2_shiftC/training/dictionary.txt b/input/kinetics/families/1,2_shiftC/training/dictionary.txt new file mode 100644 index 0000000000..edb5ea413b --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/training/dictionary.txt @@ -0,0 +1,152 @@ +C7H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *3 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,2_shiftC/training/reactions.py b/input/kinetics/families/1,2_shiftC/training/reactions.py new file mode 100644 index 0000000000..6844406011 --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/training/reactions.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_shiftC/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" +entry( + index = 0, + label = "C7H9 <=> C7H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.53e+06, 's^-1'), n=1.73, Ea=(58.7, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product7 <=> product18 +""", +) + +entry( + index = 1, + label = "C7H9-3 <=> C7H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.59e+09, 's^-1'), n=0.99, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product31 <=> product32 +""", +) + +entry( + index = 2, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.33e+08, 's^-1'), n=1.36, Ea=(37.6, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product18 <=> product7 +""", +) + +entry( + index = 3, + label = "C7H9-7 <=> C7H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.745e+09, 's^-1'), n=1.06, Ea=(49.6, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product32 <=> product31 +""", +) + diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index fe492eb2fb..f264f97598 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_S_radical_shift" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,19 +22,19 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = """ -1 *1 C u0 {2,S} -2 *2 S u0 px c0 {1,S} {3,S} -3 *3 R!H u1 {2,S} +1 *1 C u0 {2,S} +2 *2 S u0 c0 {1,S} {3,S} +3 *3 R!H u1 {2,S} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ-S2s", group = """ @@ -43,7 +44,17 @@ ) entry( - index = 4, + index = 2, + label = "C-S2s", + group = +""" +1 *1 C u0 +""", + kinetics = None, +) + +entry( + index = 3, label = "CJ-S2s", group = """ @@ -53,7 +64,7 @@ ) entry( - index = 5, + index = 4, label = "CdsJ-S2s", group = """ @@ -64,7 +75,7 @@ ) entry( - index = 6, + index = 5, label = "CsJ-S2s", group = """ @@ -75,164 +86,164 @@ kinetics = None, ) +entry( + index = 6, + label = "CsJ-SsOneDe", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + entry( index = 7, - label = "CsJ-SsHH", + label = "CsJ-SsOneDeCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "CsJ-SsCsH", + label = "CsJ-SsCdCs", group = """ 1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 9, - label = "CsJ-SsCsCs", + label = "CsJ-SsOneDeSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "CsJ-SsSsH", + label = "CsJ-SsCdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} +1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 11, - label = "CsJ-SsSsSs", + label = "CsJ-SsOneDeH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 12, - label = "CsJ-SsCsSs", + label = "CsJ-SsCdH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 S2s u0 {1,S} +2 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 13, - label = "CsJ-SsOneDe", + label = "CsJ-SsSsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 R u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CsJ-SsOneDeH", + label = "CsJ-SsCsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CsJ-SsCdH", + label = "CsJ-SsCsCs", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 16, - label = "CsJ-SsOneDeCs", + label = "CsJ-SsCsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "CsJ-SsCdCs", + label = "CsJ-SsSsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "CsJ-SsOneDeSs", + label = "CsJ-SsHH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 19, - label = "CsJ-SsCdSs", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cd u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 20, label = "SJ-S2s", group = """ @@ -242,17 +253,7 @@ ) entry( - index = 21, - label = "C-S2s", - group = -""" -1 *1 C u0 -""", - kinetics = None, -) - -entry( - index = 22, + index = 20, label = "Cb-S2s", group = """ @@ -262,7 +263,7 @@ ) entry( - index = 23, + index = 21, label = "Ct-S2s", group = """ @@ -273,7 +274,7 @@ ) entry( - index = 24, + index = 22, label = "Cds-S2s", group = """ @@ -285,19 +286,7 @@ ) entry( - index = 25, - label = "Cds-SsH", - group = -""" -1 *1 C u0 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, + index = 23, label = "Cds-SsCs", group = """ @@ -309,7 +298,7 @@ ) entry( - index = 27, + index = 24, label = "Cds-SsCt", group = """ @@ -321,7 +310,7 @@ ) entry( - index = 28, + index = 25, label = "Cds-SsCb", group = """ @@ -333,7 +322,7 @@ ) entry( - index = 29, + index = 26, label = "Cds-SsCO", group = """ @@ -345,31 +334,31 @@ ) entry( - index = 30, + index = 27, label = "Cds-SsOs", group = """ -1 *1 C u0 {2,D} {3,S} -2 C u0 {1,D} +1 *1 C u0 {2,D} {3,S} +2 C u0 {1,D} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 31, + index = 28, label = "Cds-SsSs", group = """ -1 *1 C u0 {2,D} {3,S} -2 C u0 {1,D} +1 *1 C u0 {2,D} {3,S} +2 C u0 {1,D} 3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 32, + index = 29, label = "Cds-SsCd", group = """ @@ -382,7 +371,7 @@ ) entry( - index = 33, + index = 30, label = "Cds-SsC=S", group = """ @@ -394,29 +383,30 @@ ) entry( - index = 34, - label = "C=S-S2s", + index = 31, + label = "Cds-SsH", group = """ -1 *1 CS u0 {2,S} -2 R u0 {1,S} +1 *1 C u0 {2,D} {3,S} +2 C u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 35, - label = "C=S-SsH", + index = 32, + label = "C=S-S2s", group = """ 1 *1 CS u0 {2,S} -2 H u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 33, label = "C=S-SsCs", group = """ @@ -427,7 +417,7 @@ ) entry( - index = 37, + index = 34, label = "C=S-SsCt", group = """ @@ -438,7 +428,7 @@ ) entry( - index = 38, + index = 35, label = "C=S-SsCb", group = """ @@ -449,7 +439,7 @@ ) entry( - index = 39, + index = 36, label = "C=S-SsCO", group = """ @@ -460,29 +450,29 @@ ) entry( - index = 40, + index = 37, label = "C=S-SsOs", group = """ -1 *1 CS u0 {2,S} +1 *1 CS u0 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 41, + index = 38, label = "C=S-SsSs", group = """ -1 *1 CS u0 {2,S} +1 *1 CS u0 {2,S} 2 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 42, + index = 39, label = "C=S-SsCd", group = """ @@ -494,7 +484,7 @@ ) entry( - index = 43, + index = 40, label = "C=S-SsC=S", group = """ @@ -505,130 +495,167 @@ ) entry( - index = 44, - label = "Cs-S2s", + index = 41, + label = "C=S-SsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 CS u0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 45, - label = "Cs-SsHHH", + index = 42, + label = "Cs-S2s", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 46, - label = "Cs-SsCsHH", + index = 43, + label = "Cs-SsCsCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 47, - label = "Cs-SsCsCsH", + index = 44, + label = "Cs-SsOsCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 48, - label = "Cs-SsCsCsCs", + index = 45, + label = "Cs-SsOsOsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 49, - label = "Cs-SsOsHH", + index = 46, + label = "Cs-SsOsOsOs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} +1 *1 C u0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "Cs-SsSsCsCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Cs-SsSsSsCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "Cs-SsSsSsSs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 50, - label = "Cs-SsOsCsH", + label = "Cs-SsThreeDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 51, - label = "Cs-SsOsCsCs", + label = "Cs-SsTwoDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 52, - label = "Cs-SsOsOsH", + label = "Cs-SsTwoDeCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 53, - label = "Cs-SsOsOsCs", + label = "Cs-SsCtCtCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -636,51 +663,51 @@ entry( index = 54, - label = "Cs-SsOsOsOs", + label = "Cs-SsCtCbCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "Cs-SsSsHH", + label = "Cs-SsCtCOCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 56, - label = "Cs-SsSsCsH", + label = "Cs-SsCbCbCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "Cs-SsSsCsCs", + label = "Cs-SsCbCOCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -688,117 +715,122 @@ entry( index = 58, - label = "Cs-SsSsSsH", + label = "Cs-SsCOCOCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 59, - label = "Cs-SsSsSsCs", + label = "Cs-SsCdCtCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} 4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 60, - label = "Cs-SsSsSsSs", + label = "Cs-SsCdCbCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 61, - label = "Cs-SsOneDe", + label = "Cs-SsCdCOCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 62, - label = "Cs-SsOneDeHH", + label = "Cs-SsCtC=SCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 63, - label = "Cs-SsCtHH", + label = "Cs-SsCbC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 64, - label = "Cs-SsCbHH", + label = "Cs-SsCOC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 65, - label = "Cs-SsCOHH", + label = "Cs-SsCdCdCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 66, - label = "Cs-SsCdHH", + label = "Cs-SsCdC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -806,64 +838,64 @@ entry( index = 67, - label = "Cs-SsC=SHH", + label = "Cs-SsC=SC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 68, - label = "Cs-SsOneDeCsH", + label = "Cs-SsTwoDeOs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "Cs-SsCtCsH", + label = "Cs-SsTwoDeSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "Cs-SsCbCsH", + label = "Cs-SsTwoDeH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 71, - label = "Cs-SsCOCsH", + label = "Cs-SsCtCtH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -871,26 +903,25 @@ entry( index = 72, - label = "Cs-SsCdCsH", + label = "Cs-SsCtCbH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( index = 73, - label = "Cs-SsC=SCsH", + label = "Cs-SsCtCOH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -898,396 +929,396 @@ entry( index = 74, - label = "Cs-SsOneDeOsH", + label = "Cs-SsCbCbH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 75, - label = "Cs-SsOneDeSsH", + label = "Cs-SsCbCOH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 76, - label = "Cs-SsOneDeCsCs", + label = "Cs-SsCOCOH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 77, - label = "Cs-SsCtCsCs", + label = "Cs-SsCdCtH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 78, - label = "Cs-SsCbCsCs", + label = "Cs-SsCdCbH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 79, - label = "Cs-SsCOCsCs", + label = "Cs-SsCdCOH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 80, - label = "Cs-SsCdCsCs", + label = "Cs-SsCtC=SH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 81, - label = "Cs-SsC=SCsCs", + label = "Cs-SsCbC=SH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 82, - label = "Cs-SsOneDeOsCs", + label = "Cs-SsCOC=SH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 83, - label = "Cs-SsOneDeSsCs", + label = "Cs-SsCdCdH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 84, - label = "Cs-SsOneDeOsOs", + label = "Cs-SsCdC=SH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 85, - label = "Cs-SsOneDeOsSs", + label = "Cs-SsC=SC=SH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 86, - label = "Cs-SsOneDeSsSs", + label = "Cs-SsOneDe", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 87, - label = "Cs-SsTwoDe", + label = "Cs-SsOneDeCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 88, - label = "Cs-SsTwoDeH", + label = "Cs-SsCtCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 89, - label = "Cs-SsCtCtH", + label = "Cs-SsCbCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 90, - label = "Cs-SsCtCbH", + label = "Cs-SsCOCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 91, - label = "Cs-SsCtCOH", + label = "Cs-SsCdCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 92, - label = "Cs-SsCbCbH", + label = "Cs-SsC=SCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 93, - label = "Cs-SsCbCOH", + label = "Cs-SsOneDeOsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 94, - label = "Cs-SsCOCOH", + label = "Cs-SsOneDeSsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 95, - label = "Cs-SsCdCtH", + label = "Cs-SsOneDeOsOs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( index = 96, - label = "Cs-SsCdCbH", + label = "Cs-SsOneDeOsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 97, - label = "Cs-SsCdCOH", + label = "Cs-SsOneDeSsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 98, - label = "Cs-SsCtC=SH", + label = "Cs-SsOneDeOsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 99, - label = "Cs-SsCbC=SH", + label = "Cs-SsOneDeSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 100, - label = "Cs-SsCOC=SH", + label = "Cs-SsOneDeCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 101, - label = "Cs-SsCdCdH", + label = "Cs-SsCtCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Ct u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} """, kinetics = None, ) entry( index = 102, - label = "Cs-SsCdC=SH", + label = "Cs-SsCbCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( index = 103, - label = "Cs-SsC=SC=SH", + label = "Cs-SsCOCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -1295,253 +1326,223 @@ entry( index = 104, - label = "Cs-SsTwoDeCs", + label = "Cs-SsCdCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 105, - label = "Cs-SsCtCtCs", + label = "Cs-SsC=SCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 106, - label = "Cs-SsCtCbCs", + label = "Cs-SsOneDeHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 107, - label = "Cs-SsCtCOCs", + label = "Cs-SsCtHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 108, - label = "Cs-SsCbCbCs", + label = "Cs-SsCbHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 109, - label = "Cs-SsCbCOCs", + label = "Cs-SsCOHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 110, - label = "Cs-SsCOCOCs", + label = "Cs-SsCdHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 111, - label = "Cs-SsCdCtCs", + label = "Cs-SsC=SHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 112, - label = "Cs-SsCdCbCs", + label = "Cs-SsCsCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 113, - label = "Cs-SsCdCOCs", + label = "Cs-SsOsOsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 114, - label = "Cs-SsCtC=SCs", + label = "Cs-SsOsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 115, - label = "Cs-SsCbC=SCs", + label = "Cs-SsSsSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 116, - label = "Cs-SsCOC=SCs", + label = "Cs-SsSsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 117, - label = "Cs-SsCdCdCs", + label = "Cs-SsOsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 118, - label = "Cs-SsCdC=SCs", + label = "Cs-SsCsHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 119, - label = "Cs-SsC=SC=SCs", + label = "Cs-SsSsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 120, - label = "Cs-SsTwoDeOs", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 121, - label = "Cs-SsTwoDeSs", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 122, - label = "Cs-SsThreeDe", + label = "Cs-SsHHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1565,7 +1566,7 @@ L4: CsJ-SsCsCs L4: CsJ-SsCsH L4: CsJ-SsSsH - L4: CsJ-SsHH + L4: CsJ-SsHH L2: SJ-S2s L1: C-S2s L2: Cb-S2s @@ -1669,7 +1670,6 @@ L3: Cs-SsCsHH L3: Cs-SsSsHH L3: Cs-SsHHH - """ ) diff --git a/input/kinetics/families/1,3_Insertion_CO2/groups.py b/input/kinetics/families/1,3_Insertion_CO2/groups.py index e4e298a976..fd98049a30 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/groups.py +++ b/input/kinetics/families/1,3_Insertion_CO2/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_Elimination_CO2" +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -19,7 +20,7 @@ ]) entry( - index = 50, + index = 0, label = "CO2_CS2", group = "OR{CO2, CS2}", kinetics = None, @@ -27,22 +28,15 @@ entry( index = 1, - label = "CO2", - group = "OR{CO2_Od, CO2_Cdd}", - kinetics = None, -) - -entry( - index = 51, - label = "CS2", - group = "OR{CS2_Sd, CS2_Cdd}", + label = "RR'", + group = "OR{R_H, R_R'}", kinetics = None, ) entry( index = 2, - label = "RR'", - group = "OR{R_H, R_R'}", + label = "CO2", + group = "OR{CO2_Od, CO2_Cdd}", kinetics = None, ) @@ -52,8 +46,8 @@ group = """ 1 *2 Cdd u0 {2,D} {3,D} -2 *1 O2d u0 {1,D} -3 O2d u0 {1,D} +2 *1 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) @@ -64,14 +58,21 @@ group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 O2d u0 {1,D} +2 *2 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 52, + index = 5, + label = "CS2", + group = "OR{CS2_Sd, CS2_Cdd}", + kinetics = None, +) + +entry( + index = 6, label = "CS2_Sd", group = """ @@ -83,7 +84,7 @@ ) entry( - index = 53, + index = 7, label = "CS2_Cdd", group = """ @@ -95,18 +96,18 @@ ) entry( - index = 5, + index = 8, label = "R_H", group = """ -1 *3 [H,Cs,Cd,Cb,Sis,Sid,N] u0 px c0 {2,S} +1 *3 [H,Cs,Cd,Cb,Sis,Sid,N] u0 c0 {2,S} 2 *4 H u0 p0 c0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 9, label = "H2", group = """ @@ -117,11 +118,11 @@ ) entry( - index = 7, + index = 10, label = "Cb_H", group = """ -1 *3 Cb u0 px c0 {2,B} {3,S} +1 *3 Cb u0 c0 {2,B} {3,S} 2 [Cb,Cbf] u0 {1,B} 3 *4 H u0 p0 c0 {1,S} """, @@ -129,11 +130,11 @@ ) entry( - index = 8, + index = 11, label = "Cd_H", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 R u0 {1,S} @@ -142,11 +143,11 @@ ) entry( - index = 9, + index = 12, label = "Cd_pri", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 H u0 {1,S} @@ -155,11 +156,11 @@ ) entry( - index = 10, + index = 13, label = "Cd_sec", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 R!H u0 {1,S} @@ -168,11 +169,11 @@ ) entry( - index = 11, + index = 14, label = "Cd/H/NonDeC", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 Cs u0 {1,S} @@ -181,24 +182,24 @@ ) entry( - index = 12, + index = 15, label = "Cd/H/NonDeO", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 *4 H u0 p0 c0 {1,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 *4 H u0 p0 c0 {1,S} 4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 13, + index = 16, label = "Cd/H/OneDe", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -207,11 +208,11 @@ ) entry( - index = 14, + index = 17, label = "Cs_H", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} @@ -221,11 +222,11 @@ ) entry( - index = 15, + index = 18, label = "C_methane", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -235,11 +236,11 @@ ) entry( - index = 16, + index = 19, label = "C_pri", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -249,11 +250,11 @@ ) entry( - index = 17, + index = 20, label = "C_pri/NonDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -263,25 +264,25 @@ ) entry( - index = 18, + index = 21, label = "C_pri/NonDeO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 p0 c0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 54, + index = 22, label = "C_pri/NonDeS", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -291,11 +292,11 @@ ) entry( - index = 19, + index = 23, label = "C_pri/De", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -305,11 +306,11 @@ ) entry( - index = 20, + index = 24, label = "C_sec", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 R!H u0 {1,S} @@ -319,11 +320,11 @@ ) entry( - index = 21, + index = 25, label = "C/H2/NonDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 Cs u0 {1,S} @@ -333,11 +334,11 @@ ) entry( - index = 22, + index = 26, label = "C/H2/NonDeO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} @@ -347,11 +348,11 @@ ) entry( - index = 23, + index = 27, label = "C/H2/CsO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} @@ -361,11 +362,11 @@ ) entry( - index = 24, + index = 28, label = "C/H2/O2", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} @@ -375,11 +376,11 @@ ) entry( - index = 55, + index = 29, label = "C/H2/NonDeS", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} @@ -389,11 +390,11 @@ ) entry( - index = 56, + index = 30, label = "C/H2/CsS", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} @@ -403,11 +404,11 @@ ) entry( - index = 57, + index = 31, label = "C/H2/S2", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} @@ -417,11 +418,11 @@ ) entry( - index = 25, + index = 32, label = "C/H2/OneDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -431,11 +432,11 @@ ) entry( - index = 26, + index = 33, label = "C/H2/OneDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -445,11 +446,11 @@ ) entry( - index = 27, + index = 34, label = "C/H2/OneDeO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -459,11 +460,11 @@ ) entry( - index = 28, + index = 35, label = "C/H2/TwoDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -473,11 +474,11 @@ ) entry( - index = 29, + index = 36, label = "C_ter", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 R!H u0 {1,S} 4 R!H u0 {1,S} @@ -487,11 +488,11 @@ ) entry( - index = 30, + index = 37, label = "C/H/NonDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} @@ -501,11 +502,11 @@ ) entry( - index = 31, + index = 38, label = "C/H/Cs3", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} @@ -515,11 +516,11 @@ ) entry( - index = 32, + index = 39, label = "C/H/NDMustO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 O u0 {1,S} 4 [Cs,O,S] u0 {1,S} @@ -529,11 +530,11 @@ ) entry( - index = 33, + index = 40, label = "C/H/OneDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {1,S} @@ -543,11 +544,11 @@ ) entry( - index = 34, + index = 41, label = "C/H/Cs2", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 Cs u0 {1,S} @@ -557,11 +558,11 @@ ) entry( - index = 35, + index = 42, label = "C/H/ODMustO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} @@ -571,11 +572,11 @@ ) entry( - index = 36, + index = 43, label = "C/H/TwoDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -585,11 +586,11 @@ ) entry( - index = 37, + index = 44, label = "C/H/Cs", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -599,11 +600,11 @@ ) entry( - index = 38, + index = 45, label = "C/H/TDMustO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -613,11 +614,11 @@ ) entry( - index = 39, + index = 46, label = "C/H/ThreeDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -627,12 +628,12 @@ ) entry( - index = 40, + index = 47, label = "R_R'", group = """ -1 *3 [Cs,Sis,N,S] u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 [Cs,Cd,Cb,Sis,Sid,N,S] u0 px c0 {1,S} +1 *3 [Cs,Sis,N,S] u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 [Cs,Cd,Cb,Sis,Sid,N,S] u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -641,12 +642,12 @@ ) entry( - index = 41, + index = 48, label = "Cs_Cs", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -655,12 +656,12 @@ ) entry( - index = 42, + index = 49, label = "C_methyl_C_methyl", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -672,12 +673,12 @@ ) entry( - index = 43, + index = 50, label = "C_methyl_C_pri", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -689,12 +690,12 @@ ) entry( - index = 44, + index = 51, label = "C_methyl_C_sec", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -706,12 +707,12 @@ ) entry( - index = 45, + index = 52, label = "C_methyl_C_ter", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -723,12 +724,12 @@ ) entry( - index = 46, + index = 53, label = "Cs_Cd", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd u0 px c0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cd u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -737,12 +738,12 @@ ) entry( - index = 47, + index = 54, label = "C_methyl_Cd_pri", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -753,12 +754,12 @@ ) entry( - index = 48, + index = 55, label = "C_methyl_Cd_sec", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -769,12 +770,12 @@ ) entry( - index = 49, + index = 56, label = "Cs_Cb", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cb u0 px c0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cb u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} diff --git a/input/kinetics/families/1,3_Insertion_CO2/rules.py b/input/kinetics/families/1,3_Insertion_CO2/rules.py index 21d358c2a6..e3419b0118 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/rules.py +++ b/input/kinetics/families/1,3_Insertion_CO2/rules.py @@ -37,7 +37,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -52,7 +52,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -67,7 +67,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -82,7 +82,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -97,7 +97,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte calculation for methylpropanate using BMK/CBSB7""", ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index b2c8afbdb9..872df55434 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_Elimination_ROR" +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -19,67 +20,67 @@ ]) entry( - index = 1, + index = 0, label = "doublebond", group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Sd_Cd, N1dc_N5ddc, N3d_Cd}", kinetics = None, ) entry( - index = 2, + index = 1, label = "R_OR", group = "OR{H_OR, R_OH}", kinetics = None, ) entry( - index = 3, + index = 2, label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "cco_HNd", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "cco_HDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 H u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -87,27 +88,27 @@ ) entry( - index = 7, + index = 6, label = "cco_Nd2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "cco_NdDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -115,13 +116,13 @@ ) entry( - index = 9, + index = 8, label = "cco_De2", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -129,53 +130,53 @@ ) entry( - index = 10, + index = 9, label = "Cdd_Cd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "Cdd_Cd_2H", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "Cdd_Cd_HNd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "Cdd_Cd_HDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -183,27 +184,27 @@ ) entry( - index = 14, + index = 13, label = "Cdd_Cd_Nd2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "Cdd_Cd_NdDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -211,13 +212,13 @@ ) entry( - index = 16, + index = 15, label = "Cdd_Cd_De2", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -225,7 +226,7 @@ ) entry( - index = 17, + index = 16, label = "Cd_Cd", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 18, + index = 17, label = "Cd/unsub_Cd/unsub", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 19, + index = 18, label = "Cd/unsub_Cd/monosub", group = """ @@ -270,7 +271,7 @@ ) entry( - index = 20, + index = 19, label = "Cd/H2_Cd/H/Nd", group = """ @@ -285,7 +286,7 @@ ) entry( - index = 21, + index = 20, label = "Cd/H2_Cd/H/De", group = """ @@ -300,7 +301,7 @@ ) entry( - index = 22, + index = 21, label = "Cd/monosub_Cd/unsub", group = """ @@ -315,7 +316,7 @@ ) entry( - index = 23, + index = 22, label = "Cd/H/Nd_Cd/H2", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 24, + index = 23, label = "Cd/H/De_Cd/H2", group = """ @@ -345,7 +346,7 @@ ) entry( - index = 25, + index = 24, label = "Cd/unsub_Cd/disub", group = """ @@ -360,7 +361,7 @@ ) entry( - index = 26, + index = 25, label = "Cd/H2_Cd/Nd2", group = """ @@ -375,7 +376,7 @@ ) entry( - index = 27, + index = 26, label = "Cd/H2_Cd/Nd/De", group = """ @@ -390,7 +391,7 @@ ) entry( - index = 28, + index = 27, label = "Cd/H2_Cd/De2", group = """ @@ -405,7 +406,7 @@ ) entry( - index = 29, + index = 28, label = "Cd/disub_Cd/unsub", group = """ @@ -420,7 +421,7 @@ ) entry( - index = 30, + index = 29, label = "Cd/Nd2_Cd/H2", group = """ @@ -435,7 +436,7 @@ ) entry( - index = 31, + index = 30, label = "Cd/NdDe_Cd/H2", group = """ @@ -450,7 +451,7 @@ ) entry( - index = 32, + index = 31, label = "Cd/De2_Cd/H2", group = """ @@ -465,7 +466,7 @@ ) entry( - index = 33, + index = 32, label = "Cd/monosub_Cd/monosub", group = """ @@ -480,7 +481,7 @@ ) entry( - index = 34, + index = 33, label = "Cd/H/Nd_Cd/H/Nd", group = """ @@ -495,7 +496,7 @@ ) entry( - index = 35, + index = 34, label = "Cd/H/Nd_Cd/H/De", group = """ @@ -510,7 +511,7 @@ ) entry( - index = 36, + index = 35, label = "Cd/H/S_Cd/H/Cd", group = """ @@ -525,7 +526,7 @@ ) entry( - index = 37, + index = 36, label = "Thiophene3", group = """ @@ -541,7 +542,7 @@ ) entry( - index = 38, + index = 37, label = "Cd/H/De_Cd/H/Nd", group = """ @@ -556,7 +557,7 @@ ) entry( - index = 39, + index = 38, label = "Cd/H/Cd_Cd/H/S", group = """ @@ -571,7 +572,7 @@ ) entry( - index = 40, + index = 39, label = "Thiophene2", group = """ @@ -587,7 +588,7 @@ ) entry( - index = 41, + index = 40, label = "Cd/H/De_Cd/H/De", group = """ @@ -602,7 +603,7 @@ ) entry( - index = 42, + index = 41, label = "Cd/monosub_Cd/disub", group = """ @@ -617,7 +618,7 @@ ) entry( - index = 43, + index = 42, label = "Cd/H/Nd_Cd/Nd2", group = """ @@ -632,7 +633,7 @@ ) entry( - index = 44, + index = 43, label = "Cd/H/Nd_Cd/Nd/De", group = """ @@ -647,7 +648,7 @@ ) entry( - index = 45, + index = 44, label = "Cd/H/Nd_Cd/De2", group = """ @@ -662,7 +663,7 @@ ) entry( - index = 46, + index = 45, label = "Cd/H/De_Cd/Nd2", group = """ @@ -677,7 +678,7 @@ ) entry( - index = 47, + index = 46, label = "Cd/H/De_Cd/Nd/De", group = """ @@ -692,7 +693,7 @@ ) entry( - index = 48, + index = 47, label = "Cd/H/De_Cd/De2", group = """ @@ -707,7 +708,7 @@ ) entry( - index = 49, + index = 48, label = "Cd/disub_Cd/monosub", group = """ @@ -722,7 +723,7 @@ ) entry( - index = 50, + index = 49, label = "Cd/Nd2_Cd/H/Nd", group = """ @@ -737,7 +738,7 @@ ) entry( - index = 51, + index = 50, label = "Cd/Nd2_Cd/H/De", group = """ @@ -752,7 +753,7 @@ ) entry( - index = 52, + index = 51, label = "Cd/De2_Cd/H/Nd", group = """ @@ -767,7 +768,7 @@ ) entry( - index = 53, + index = 52, label = "Cd/De2_Cd/H/De", group = """ @@ -782,7 +783,7 @@ ) entry( - index = 54, + index = 53, label = "Cd/Nd/De_Cd/H/Nd", group = """ @@ -797,7 +798,7 @@ ) entry( - index = 55, + index = 54, label = "Cd/Nd/De_Cd/H/De", group = """ @@ -812,7 +813,7 @@ ) entry( - index = 56, + index = 55, label = "Cd/disub_Cd/disub", group = """ @@ -827,7 +828,7 @@ ) entry( - index = 57, + index = 56, label = "Cd/Nd2_Cd/Nd2", group = """ @@ -842,7 +843,7 @@ ) entry( - index = 58, + index = 57, label = "Cd/Nd2_Cd/Nd/De", group = """ @@ -857,7 +858,7 @@ ) entry( - index = 59, + index = 58, label = "Cd/Nd2_Cd/De2", group = """ @@ -872,7 +873,7 @@ ) entry( - index = 60, + index = 59, label = "Cd/Nd/De_Cd/Nd2", group = """ @@ -887,7 +888,7 @@ ) entry( - index = 61, + index = 60, label = "Cd/Nd/De_Cd/Nd/De", group = """ @@ -902,7 +903,7 @@ ) entry( - index = 62, + index = 61, label = "Cd/Nd/De_Cd/De2", group = """ @@ -917,7 +918,7 @@ ) entry( - index = 63, + index = 62, label = "Cd/De2_Cd/Nd2", group = """ @@ -932,7 +933,7 @@ ) entry( - index = 64, + index = 63, label = "Cd/De2_Cd/Nd/De", group = """ @@ -947,7 +948,7 @@ ) entry( - index = 65, + index = 64, label = "Cd/De2_Cd/De2", group = """ @@ -962,14 +963,14 @@ ) entry( - index = 66, + index = 65, label = "Sd_Cd", group = "OR{Sd_Cds, Sd_Cdd}", kinetics = None, ) entry( - index = 67, + index = 66, label = "Sd_Cdd", group = """ @@ -981,7 +982,7 @@ ) entry( - index = 81, + index = 67, label = "Sd_Cdd/Cd", group = """ @@ -993,19 +994,19 @@ ) entry( - index = 82, + index = 68, label = "Sd_Cdd/O2d", group = """ 1 *1 S2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 68, + index = 69, label = "Sd_Cds", group = """ @@ -1018,7 +1019,7 @@ ) entry( - index = 69, + index = 70, label = "Sd_Cd/unsub", group = """ @@ -1031,7 +1032,7 @@ ) entry( - index = 70, + index = 71, label = "Sd_Cd/monosub", group = """ @@ -1044,7 +1045,7 @@ ) entry( - index = 71, + index = 72, label = "Sd_Cd/H/Nd", group = """ @@ -1057,7 +1058,7 @@ ) entry( - index = 72, + index = 73, label = "Sd_Cd/H/De", group = """ @@ -1070,7 +1071,7 @@ ) entry( - index = 72, + index = 74, label = "Sd_Cd/H/Cd", group = """ @@ -1083,7 +1084,7 @@ ) entry( - index = 73, + index = 75, label = "Sd_Cd/H/Cb", group = """ @@ -1096,7 +1097,7 @@ ) entry( - index = 74, + index = 76, label = "Sd_Cd/disub", group = """ @@ -1109,7 +1110,7 @@ ) entry( - index = 75, + index = 77, label = "Sd_Cd/Nd2", group = """ @@ -1122,7 +1123,7 @@ ) entry( - index = 76, + index = 78, label = "Sd_Cd/CsCs", group = """ @@ -1135,7 +1136,7 @@ ) entry( - index = 77, + index = 79, label = "Sd_Cd/CsOs", group = """ @@ -1148,7 +1149,7 @@ ) entry( - index = 78, + index = 80, label = "Sd_Cd/Nd/De", group = """ @@ -1161,7 +1162,7 @@ ) entry( - index = 77, + index = 81, label = "Sd_Cd/De2", group = """ @@ -1174,7 +1175,7 @@ ) entry( - index = 97, + index = 82, label = "N1dc_N5ddc", group = """ @@ -1186,201 +1187,201 @@ ) entry( - index = 98, + index = 83, label = "N3d_Cd", group = """ 1 *1 N3d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 78, + index = 84, label = "H_OR", group = """ 1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} +2 *4 O2s u0 {1,S} {3,S} 3 [H,Cs,Cd,Sis,Sid,N] u0 {2,S} """, kinetics = None, ) entry( - index = 79, + index = 85, label = "H_OH", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 80, + index = 86, label = "H_OCs", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} +3 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 81, + index = 87, label = "H_OCmethyl", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 82, + index = 88, label = "H_OCpri", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 C u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 C u0 {3,S} """, kinetics = None, ) entry( - index = 83, + index = 89, label = "H_OCsec", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 C u0 {3,S} -6 C u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 C u0 {3,S} +6 C u0 {3,S} """, kinetics = None, ) entry( - index = 84, + index = 90, label = "H_OCter", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 C u0 {3,S} -5 C u0 {3,S} -6 C u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 C u0 {3,S} +5 C u0 {3,S} +6 C u0 {3,S} """, kinetics = None, ) entry( - index = 85, + index = 91, label = "H_OCd", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} +3 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 86, + index = 92, label = "H_OCdpri", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} {5,S} -4 Cd u0 {3,D} -5 H u0 {3,S} +3 Cd u0 {2,S} {4,D} {5,S} +4 Cd u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 87, + index = 93, label = "H_OCdsec", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} {5,S} -4 Cd u0 {3,D} -5 C u0 {3,S} +3 Cd u0 {2,S} {4,D} {5,S} +4 Cd u0 {3,D} +5 C u0 {3,S} """, kinetics = None, ) entry( - index = 88, + index = 94, label = "R_OH", group = """ 1 *3 [Cs,Cd,Sis,Sid,N] u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} +2 *4 O2s u0 {1,S} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 89, + index = 95, label = "Cd_OH", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} 3 *4 O2s u0 {1,S} {5,S} -4 R u0 {1,S} -5 H u0 {3,S} +4 R u0 {1,S} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 90, + index = 96, label = "Cd_pri_OH", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} 3 *4 O2s u0 {1,S} {5,S} -4 H u0 {1,S} -5 H u0 {3,S} +4 H u0 {1,S} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 91, + index = 97, label = "Cd_sec_OH", group = """ 1 *3 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 *4 O2s u0 {1,S} {5,S} +3 *4 O2s u0 {1,S} {5,S} 4 R!H u0 {1,S} 5 H u0 {3,S} """, @@ -1388,12 +1389,12 @@ ) entry( - index = 92, + index = 98, label = "Cs_OH", group = """ 1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 O2s u0 {1,S} {6,S} +2 *4 O2s u0 {1,S} {6,S} 3 [Cs,H] u0 {1,S} 4 [Cs,H] u0 {1,S} 5 [Cs,H] u0 {1,S} @@ -1403,61 +1404,61 @@ ) entry( - index = 93, + index = 99, label = "CH3OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 94, + index = 100, label = "C_pri_OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 95, + index = 101, label = "C_sec_OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 96, + index = 102, label = "C_ter_OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/rules.py b/input/kinetics/families/1,3_Insertion_ROR/rules.py index f34a91642e..d0727bce48 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/rules.py +++ b/input/kinetics/families/1,3_Insertion_ROR/rules.py @@ -34,7 +34,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -49,7 +49,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -64,7 +64,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -79,7 +79,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -94,7 +94,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -109,7 +109,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -124,7 +124,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -139,7 +139,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -154,7 +154,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -169,7 +169,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -184,7 +184,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", ) @@ -199,7 +199,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", ) @@ -214,7 +214,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -229,7 +229,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -244,7 +244,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 1d-hr calc by CAC""", ) @@ -259,7 +259,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -274,7 +274,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -288,7 +288,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -302,7 +302,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -316,13 +316,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", longDesc = - """ - Updated by AG Vandeputte, CBSQB3 + HO, +u""" +Updated by AG Vandeputte, CBSQB3 + HO, calculated for butadiene + H2O -> 2-butenol - """, +""", ) entry( @@ -351,12 +351,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", longDesc = - """ +u""" AG Vandeputte, calculated the rate coefficient for methanol + ethene -> propanol - """, +""", ) entry( @@ -370,7 +370,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -385,7 +385,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -400,7 +400,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", ) diff --git a/input/kinetics/families/1,3_Insertion_RSR/groups.py b/input/kinetics/families/1,3_Insertion_RSR/groups.py index 8c259b7678..fed7929aab 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/groups.py +++ b/input/kinetics/families/1,3_Insertion_RSR/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_Elimination_RSR" +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -19,67 +20,67 @@ ]) entry( - index = 1, + index = 0, label = "doublebond", group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Od_Cd, Sd_Cd}", kinetics = None, ) entry( - index = 2, + index = 1, label = "R_SR", group = "OR{H_SR, R_SH}", kinetics = None, ) entry( - index = 3, + index = 2, label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "cco_HNd", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "cco_HDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 H u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -87,27 +88,27 @@ ) entry( - index = 7, + index = 6, label = "cco_Nd2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "cco_NdDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -115,13 +116,13 @@ ) entry( - index = 9, + index = 8, label = "cco_De2", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -129,53 +130,53 @@ ) entry( - index = 10, + index = 9, label = "Cdd_Cd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "Cdd_Cd_2H", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "Cdd_Cd_HNd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "Cdd_Cd_HDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -183,27 +184,27 @@ ) entry( - index = 14, + index = 13, label = "Cdd_Cd_Nd2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "Cdd_Cd_NdDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -211,13 +212,13 @@ ) entry( - index = 16, + index = 15, label = "Cdd_Cd_De2", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -225,7 +226,7 @@ ) entry( - index = 17, + index = 16, label = "Cd_Cd", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 18, + index = 17, label = "Cd/unsub_Cd/unsub", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 19, + index = 18, label = "Cd/unsub_Cd/monosub", group = """ @@ -270,7 +271,7 @@ ) entry( - index = 20, + index = 19, label = "Cd/H2_Cd/H/Nd", group = """ @@ -285,7 +286,7 @@ ) entry( - index = 21, + index = 20, label = "Cd/H2_Cd/H/De", group = """ @@ -300,7 +301,7 @@ ) entry( - index = 22, + index = 21, label = "Cd/monosub_Cd/unsub", group = """ @@ -315,7 +316,7 @@ ) entry( - index = 23, + index = 22, label = "Cd/H/Nd_Cd/H2", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 24, + index = 23, label = "Cd/H/De_Cd/H2", group = """ @@ -345,7 +346,7 @@ ) entry( - index = 25, + index = 24, label = "Cd/unsub_Cd/disub", group = """ @@ -360,7 +361,7 @@ ) entry( - index = 26, + index = 25, label = "Cd/H2_Cd/Nd2", group = """ @@ -375,7 +376,7 @@ ) entry( - index = 27, + index = 26, label = "Cd/H2_Cd/Cs2", group = """ @@ -390,7 +391,7 @@ ) entry( - index = 28, + index = 27, label = "Cd/H2_Cd/Nd/De", group = """ @@ -405,7 +406,7 @@ ) entry( - index = 29, + index = 28, label = "Cd/H2_Cd/De2", group = """ @@ -420,7 +421,7 @@ ) entry( - index = 30, + index = 29, label = "Cd/disub_Cd/unsub", group = """ @@ -435,7 +436,7 @@ ) entry( - index = 31, + index = 30, label = "Cd/Nd2_Cd/H2", group = """ @@ -450,7 +451,7 @@ ) entry( - index = 32, + index = 31, label = "Cd/NdDe_Cd/H2", group = """ @@ -465,7 +466,7 @@ ) entry( - index = 33, + index = 32, label = "Cd/De2_Cd/H2", group = """ @@ -480,7 +481,7 @@ ) entry( - index = 34, + index = 33, label = "Cd/monosub_Cd/monosub", group = """ @@ -495,7 +496,7 @@ ) entry( - index = 35, + index = 34, label = "Cd/H/Nd_Cd/H/Nd", group = """ @@ -510,7 +511,7 @@ ) entry( - index = 36, + index = 35, label = "Cd/H/Nd_Cd/H/Os", group = """ @@ -525,7 +526,7 @@ ) entry( - index = 37, + index = 36, label = "Cd/H/Nd_Cd/H/De", group = """ @@ -540,7 +541,7 @@ ) entry( - index = 38, + index = 37, label = "Cd/H/De_Cd/H/Nd", group = """ @@ -555,7 +556,7 @@ ) entry( - index = 39, + index = 38, label = "Cd/H/De_Cd/H/De", group = """ @@ -570,7 +571,7 @@ ) entry( - index = 40, + index = 39, label = "Cd/monosub_Cd/disub", group = """ @@ -585,7 +586,7 @@ ) entry( - index = 41, + index = 40, label = "Cd/H/Nd_Cd/Nd2", group = """ @@ -600,7 +601,7 @@ ) entry( - index = 42, + index = 41, label = "Cd/H/Nd_Cd/Nd/De", group = """ @@ -615,7 +616,7 @@ ) entry( - index = 43, + index = 42, label = "Cd/H/Nd_Cd/De2", group = """ @@ -630,7 +631,7 @@ ) entry( - index = 44, + index = 43, label = "Cd/H/De_Cd/Nd2", group = """ @@ -645,7 +646,7 @@ ) entry( - index = 45, + index = 44, label = "Cd/H/De_Cd/Nd/De", group = """ @@ -660,7 +661,7 @@ ) entry( - index = 46, + index = 45, label = "Cd/H/De_Cd/De2", group = """ @@ -675,7 +676,7 @@ ) entry( - index = 47, + index = 46, label = "Cd/disub_Cd/monosub", group = """ @@ -690,7 +691,7 @@ ) entry( - index = 48, + index = 47, label = "Cd/Nd2_Cd/H/Nd", group = """ @@ -705,7 +706,7 @@ ) entry( - index = 49, + index = 48, label = "Cd/Nd2_Cd/H/De", group = """ @@ -720,7 +721,7 @@ ) entry( - index = 50, + index = 49, label = "Cd/De2_Cd/H/Nd", group = """ @@ -735,7 +736,7 @@ ) entry( - index = 51, + index = 50, label = "Cd/De2_Cd/H/De", group = """ @@ -750,7 +751,7 @@ ) entry( - index = 52, + index = 51, label = "Cd/Nd/De_Cd/H/Nd", group = """ @@ -765,7 +766,7 @@ ) entry( - index = 53, + index = 52, label = "Cd/Nd/De_Cd/H/De", group = """ @@ -780,7 +781,7 @@ ) entry( - index = 54, + index = 53, label = "Cd/disub_Cd/disub", group = """ @@ -795,7 +796,7 @@ ) entry( - index = 55, + index = 54, label = "Cd/Nd2_Cd/Nd2", group = """ @@ -810,7 +811,7 @@ ) entry( - index = 56, + index = 55, label = "Cd/Nd2_Cd/Nd/De", group = """ @@ -825,7 +826,7 @@ ) entry( - index = 57, + index = 56, label = "Cd/Nd2_Cd/De2", group = """ @@ -840,7 +841,7 @@ ) entry( - index = 58, + index = 57, label = "Cd/Nd/De_Cd/Nd2", group = """ @@ -855,7 +856,7 @@ ) entry( - index = 59, + index = 58, label = "Cd/Nd/De_Cd/Nd/De", group = """ @@ -870,7 +871,7 @@ ) entry( - index = 60, + index = 59, label = "Cd/Nd/De_Cd/De2", group = """ @@ -885,7 +886,7 @@ ) entry( - index = 61, + index = 60, label = "Cd/De2_Cd/Nd2", group = """ @@ -900,7 +901,7 @@ ) entry( - index = 62, + index = 61, label = "Cd/De2_Cd/Nd/De", group = """ @@ -915,7 +916,7 @@ ) entry( - index = 63, + index = 62, label = "Cd/De2_Cd/De2", group = """ @@ -930,18 +931,18 @@ ) entry( - index = 64, + index = 63, label = "Od_Cd", group = "OR{Od_Cds, Od_Cdd}", kinetics = None, ) entry( - index = 65, + index = 64, label = "Od_Cdd", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} 3 R!H u0 {2,D} """, @@ -949,37 +950,37 @@ ) entry( - index = 66, + index = 65, label = "Od_Cds", group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 67, + index = 66, label = "Od_Cd/unsub", group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 68, + index = 67, label = "Od_Cd/monosub", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 R!H u0 {2,S} @@ -988,11 +989,11 @@ ) entry( - index = 69, + index = 68, label = "Od_Cd/H/Nd", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1001,24 +1002,24 @@ ) entry( - index = 70, + index = 69, label = "Od_Cd/H/Os", group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 O u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 O u0 {2,S} """, kinetics = None, ) entry( - index = 71, + index = 70, label = "Od_Cd/H/De", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1032,9 +1033,9 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cd u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 Cd u0 {2,S} """, kinetics = None, ) @@ -1045,9 +1046,9 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cb u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) @@ -1057,7 +1058,7 @@ label = "Od_Cd/disub", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} @@ -1070,7 +1071,7 @@ label = "Od_Cd/Nd2", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1084,9 +1085,9 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -1097,19 +1098,19 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 O u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 O u0 {2,S} """, kinetics = None, ) entry( - index = 75, + index = 77, label = "Od_Cd/Nd/De", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1118,11 +1119,11 @@ ) entry( - index = 76, + index = 78, label = "Od_Cd/De2", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1131,14 +1132,14 @@ ) entry( - index = 77, + index = 79, label = "Sd_Cd", group = "OR{Sd_Cds, Sd_Cdd}", kinetics = None, ) entry( - index = 78, + index = 80, label = "Sd_Cdd", group = """ @@ -1150,7 +1151,7 @@ ) entry( - index = 79, + index = 81, label = "Sd_Cds", group = """ @@ -1163,7 +1164,7 @@ ) entry( - index = 80, + index = 82, label = "Sd_Cd/unsub", group = """ @@ -1176,7 +1177,7 @@ ) entry( - index = 81, + index = 83, label = "Sd_Cd/monosub", group = """ @@ -1189,7 +1190,7 @@ ) entry( - index = 82, + index = 84, label = "Sd_Cd/H/Nd", group = """ @@ -1202,7 +1203,7 @@ ) entry( - index = 83, + index = 85, label = "Sd_Cd/H/De", group = """ @@ -1215,7 +1216,7 @@ ) entry( - index = 84, + index = 86, label = "Sd_Cd/disub", group = """ @@ -1228,7 +1229,7 @@ ) entry( - index = 85, + index = 87, label = "Sd_Cd/Nd2", group = """ @@ -1241,7 +1242,7 @@ ) entry( - index = 86, + index = 88, label = "Sd_Cd/Nd/De", group = """ @@ -1254,7 +1255,7 @@ ) entry( - index = 87, + index = 89, label = "Sd_Cd/De2", group = """ @@ -1267,7 +1268,7 @@ ) entry( - index = 88, + index = 90, label = "H_SR", group = """ @@ -1279,7 +1280,7 @@ ) entry( - index = 89, + index = 91, label = "H_SH", group = """ @@ -1291,7 +1292,7 @@ ) entry( - index = 90, + index = 92, label = "H_SCs", group = """ @@ -1303,7 +1304,7 @@ ) entry( - index = 91, + index = 93, label = "H_SCs(HHH)", group = """ @@ -1318,7 +1319,7 @@ ) entry( - index = 92, + index = 94, label = "H_SCs(CsHH)", group = """ @@ -1333,7 +1334,7 @@ ) entry( - index = 93, + index = 95, label = "H_SCs(CsCsH)", group = """ @@ -1348,7 +1349,7 @@ ) entry( - index = 94, + index = 96, label = "H_SCs(CsCsCs)", group = """ @@ -1363,7 +1364,7 @@ ) entry( - index = 95, + index = 97, label = "H_SCd", group = """ @@ -1375,7 +1376,7 @@ ) entry( - index = 96, + index = 98, label = "R_SH", group = """ @@ -1387,7 +1388,7 @@ ) entry( - index = 97, + index = 99, label = "Cs_SH", group = """ @@ -1399,7 +1400,7 @@ ) entry( - index = 98, + index = 100, label = "Cd_SH", group = """ diff --git a/input/kinetics/families/1,3_Insertion_RSR/rules.py b/input/kinetics/families/1,3_Insertion_RSR/rules.py index c9c0541cef..3ca0a075f4 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/rules.py +++ b/input/kinetics/families/1,3_Insertion_RSR/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 by CAC""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -167,7 +167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -182,7 +182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -197,7 +197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 by CAC, 1dhr""", ) @@ -212,7 +212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", ) @@ -227,7 +227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", ) @@ -242,7 +242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", ) @@ -257,7 +257,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", ) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py index a155d4fdc6..1360932ff8 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py @@ -11,6 +11,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['LOSE_RADICAL', '*1', '1'], @@ -20,35 +21,50 @@ ]) entry( - index = 1, + index = 0, label = "RJJ", group = "OR{R5JJ, R6JJ, R7JJ}", kinetics = None, ) entry( - index = 2, + index = 1, label = "R5JJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} {5,S} +1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} {5,S} +4 *4 R!H u1 c0 {3,[S,D]} {5,S} 5 R!H u0 {1,S} {4,S} """, kinetics = None, ) +entry( + index = 2, + label = "R5JJ_Cd", + group = +""" +1 *1 R!H u1 c0 {2,[S,D]} {5,S} +2 *2 R!H u0 {1,[S,D]} {3,S} +3 *3 R!H u0 {2,S} {4,[S,D]} +4 *4 R!H u1 c0 {3,[S,D]} {5,S} +5 R!H u0 {1,S} {4,S} {6,S} +6 Cd u0 {5,S} +""", + kinetics = None, +) + entry( index = 3, label = "R6JJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} {5,S} +1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} {6,S} +4 *4 R!H u1 c0 {3,[S,D]} {6,S} 5 R!H u0 {1,S} {6,S} 6 R!H u0 {4,S} {5,S} """, @@ -60,10 +76,10 @@ label = "R7JJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} {5,S} +1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} {7,S} +4 *4 R!H u1 c0 {3,[S,D]} {7,S} 5 R!H u0 {1,S} {6,S} 6 R!H u0 {5,S} {7,S} 7 R!H u0 {4,S} {6,S} @@ -75,6 +91,7 @@ """ L1: RJJ L2: R5JJ + L3: R5JJ_Cd L2: R6JJ L2: R7JJ """ diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py b/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py index 6ed2695a76..27a386b7b4 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte estimate (should be fast)""", ) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt b/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt index e69de29bb2..618be299ce 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt @@ -0,0 +1,90 @@ +C10H10-4 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {10,D} +5 *4 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H10-2 +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *4 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-3 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {18,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py index b33537e32d..eaf7205aae 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py @@ -7,3 +7,29 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 0, + label = "C10H10 <=> C10H10-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.208e+11, 's^-1'), n=0.001, Ea=(25.838, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W4 <=> W8 +""", +) + +entry( + index = 1, + label = "C10H10-3 <=> C10H10-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.623e+09, 's^-1'), n=0.522, Ea=(43.633, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W2 <=> W14 +""", +) + diff --git a/input/kinetics/families/1,4_Linear_birad_scission/groups.py b/input/kinetics/families/1,4_Linear_birad_scission/groups.py index b5eeffa601..958510e44b 100644 --- a/input/kinetics/families/1,4_Linear_birad_scission/groups.py +++ b/input/kinetics/families/1,4_Linear_birad_scission/groups.py @@ -11,6 +11,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['LOSE_RADICAL', '*1', '1'], ['LOSE_RADICAL', '*4', '1'], @@ -20,14 +21,14 @@ ]) entry( - index = 1, + index = 0, label = "RJJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} -2 *2 R!H u0 px c0 {1,[S,D]} {3,S} -3 *3 R!H u0 px c0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} +1 *1 R!H u1 c0 {2,[S,D]} +2 *2 R!H u0 c0 {1,[S,D]} {3,S} +3 *3 R!H u0 c0 {2,S} {4,[S,D]} +4 *4 R!H u1 c0 {3,[S,D]} """, kinetics = None, ) @@ -37,3 +38,4 @@ L1: RJJ """ ) + diff --git a/input/kinetics/families/1,4_Linear_birad_scission/rules.py b/input/kinetics/families/1,4_Linear_birad_scission/rules.py index e9246755f9..c3f068fa80 100644 --- a/input/kinetics/families/1,4_Linear_birad_scission/rules.py +++ b/input/kinetics/families/1,4_Linear_birad_scission/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte estimate (should be fast)""", ) diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py index 1bb1aa5654..2d2ff673a9 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_CCO" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,54 +20,54 @@ ]) entry( - index = 1, + index = 0, label = "CCO", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_CCO, mb_COC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "CCO_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "CCO_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "CCO_HDe", group = """ @@ -74,27 +75,27 @@ 2 *2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "CCO_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "CCO_NdDe", group = """ @@ -102,13 +103,13 @@ 2 *2 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "CCO_De2", group = """ @@ -116,53 +117,53 @@ 2 *2 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "mb_CCO_HDe", group = """ @@ -170,27 +171,27 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 14, + index = 13, label = "mb_CCO_NdDe", group = """ @@ -198,13 +199,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "mb_CCO_De2", group = """ @@ -212,53 +213,53 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 16, + index = 15, label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 17, + index = 16, label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "mb_COC_HDe", group = """ @@ -266,27 +267,27 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 20, + index = 19, label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 21, + index = 20, label = "mb_COC_NdDe", group = """ @@ -294,13 +295,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "mb_COC_De2", group = """ @@ -308,7 +309,7 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) diff --git a/input/kinetics/families/2+2_cycloaddition_CO/groups.py b/input/kinetics/families/2+2_cycloaddition_CO/groups.py index 1ac9c5983d..a5d3e7db74 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_CO" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,43 +20,43 @@ ]) entry( - index = 1, + index = 0, label = "CO", group = """ -1 *1 CO u0 {2,D} +1 *1 CO u0 {2,D} 2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_CO, mb_OC, mb_CS, mb_SC, mb_CCO, mb_COC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "CO_2H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} +1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "CO_HNd", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -63,12 +64,12 @@ ) entry( - index = 5, + index = 4, label = "CO_HDe", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -76,12 +77,12 @@ ) entry( - index = 6, + index = 5, label = "CO_Nd2", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -89,12 +90,12 @@ ) entry( - index = 7, + index = 6, label = "CO_NdDe", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -102,12 +103,12 @@ ) entry( - index = 8, + index = 7, label = "CO_De2", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -115,51 +116,51 @@ ) entry( - index = 9, + index = 8, label = "CH2CHO", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} +1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 C u1 {1,S} {5,S} {6,S} -5 H u0 {4,S} -6 H u0 {4,S} +3 H u0 {1,S} +4 C u1 {1,S} {5,S} {6,S} +5 H u0 {4,S} +6 H u0 {4,S} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "mb_CO", group = """ -1 *3 CO u0 {2,D} +1 *3 CO u0 {2,D} 2 *4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "mb_CO_2H", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} +1 *3 CO u0 {2,D} {3,S} {4,S} 2 *4 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "mb_CO_HNd", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -167,12 +168,12 @@ ) entry( - index = 13, + index = 12, label = "mb_CO_HDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -180,12 +181,12 @@ ) entry( - index = 14, + index = 13, label = "mb_CO_Nd2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -193,12 +194,12 @@ ) entry( - index = 15, + index = 14, label = "mb_CO_NdDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -206,12 +207,12 @@ ) entry( - index = 16, + index = 15, label = "mb_CO_De2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -219,35 +220,35 @@ ) entry( - index = 17, + index = 16, label = "mb_OC", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} +2 *4 CO u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "mb_OC_2H", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -256,11 +257,11 @@ ) entry( - index = 20, + index = 19, label = "mb_OC_HDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -269,11 +270,11 @@ ) entry( - index = 21, + index = 20, label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -282,11 +283,11 @@ ) entry( - index = 22, + index = 21, label = "mb_OC_NdDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -295,11 +296,11 @@ ) entry( - index = 23, + index = 22, label = "mb_OC_De2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -308,47 +309,47 @@ ) entry( - index = 24, + index = 23, label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 25, + index = 24, label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 26, + index = 25, label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "mb_CCO_HDe", group = """ @@ -356,27 +357,27 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "mb_CCO_NdDe", group = """ @@ -384,13 +385,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "mb_CCO_De2", group = """ @@ -398,53 +399,53 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 31, + index = 30, label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 32, + index = 31, label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 33, + index = 32, label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 34, + index = 33, label = "mb_COC_HDe", group = """ @@ -452,27 +453,27 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 35, + index = 34, label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 36, + index = 35, label = "mb_COC_NdDe", group = """ @@ -480,13 +481,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 37, + index = 36, label = "mb_COC_De2", group = """ @@ -494,13 +495,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 38, + index = 37, label = "mb_CS", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 39, + index = 38, label = "mb_CS_2H", group = """ @@ -524,7 +525,7 @@ ) entry( - index = 40, + index = 39, label = "mb_CS_HNd", group = """ @@ -537,7 +538,7 @@ ) entry( - index = 41, + index = 40, label = "mb_CS_HDe", group = """ @@ -550,7 +551,7 @@ ) entry( - index = 42, + index = 41, label = "mb_CS_Nd2", group = """ @@ -563,7 +564,7 @@ ) entry( - index = 43, + index = 42, label = "mb_CS_NdDe", group = """ @@ -576,7 +577,7 @@ ) entry( - index = 44, + index = 43, label = "mb_CS_De2", group = """ @@ -589,7 +590,7 @@ ) entry( - index = 45, + index = 44, label = "mb_SC", group = """ @@ -600,7 +601,7 @@ ) entry( - index = 46, + index = 45, label = "mb_SC_2H", group = """ @@ -613,7 +614,7 @@ ) entry( - index = 47, + index = 46, label = "mb_SC_HNd", group = """ @@ -626,7 +627,7 @@ ) entry( - index = 48, + index = 47, label = "mb_SC_HDe", group = """ @@ -639,7 +640,7 @@ ) entry( - index = 49, + index = 48, label = "mb_SC_Nd2", group = """ @@ -652,7 +653,7 @@ ) entry( - index = 50, + index = 49, label = "mb_SC_NdDe", group = """ @@ -665,7 +666,7 @@ ) entry( - index = 51, + index = 50, label = "mb_SC_De2", group = """ diff --git a/input/kinetics/families/2+2_cycloaddition_CO/rules.py b/input/kinetics/families/2+2_cycloaddition_CO/rules.py index 5877050ba3..c0de210461 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/rules.py @@ -35,7 +35,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", longDesc = u""" diff --git a/input/kinetics/families/2+2_cycloaddition_CS/groups.py b/input/kinetics/families/2+2_cycloaddition_CS/groups.py index 2614ef522e..3f064aecf9 100644 --- a/input/kinetics/families/2+2_cycloaddition_CS/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CS/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_CS" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,7 +20,7 @@ ]) entry( - index = 1, + index = 0, label = "CS", group = """ @@ -30,14 +31,14 @@ ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_CO, mb_OC, mb_CS, mb_SC, mb_CCO, mb_COC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "CS_2H", group = """ @@ -50,7 +51,7 @@ ) entry( - index = 4, + index = 3, label = "CS_HNd", group = """ @@ -63,7 +64,7 @@ ) entry( - index = 5, + index = 4, label = "CS_HDe", group = """ @@ -76,7 +77,7 @@ ) entry( - index = 6, + index = 5, label = "CS_Nd2", group = """ @@ -89,7 +90,7 @@ ) entry( - index = 7, + index = 6, label = "CS_NdDe", group = """ @@ -102,7 +103,7 @@ ) entry( - index = 8, + index = 7, label = "CS_De2", group = """ @@ -115,7 +116,7 @@ ) entry( - index = 9, + index = 8, label = "CH2CHS", group = """ @@ -130,36 +131,36 @@ ) entry( - index = 10, + index = 9, label = "mb_CO", group = """ -1 *3 CO u0 {2,D} +1 *3 CO u0 {2,D} 2 *4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "mb_CO_2H", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} +1 *3 CO u0 {2,D} {3,S} {4,S} 2 *4 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "mb_CO_HNd", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -167,12 +168,12 @@ ) entry( - index = 13, + index = 12, label = "mb_CO_HDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -180,12 +181,12 @@ ) entry( - index = 14, + index = 13, label = "mb_CO_Nd2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -193,12 +194,12 @@ ) entry( - index = 15, + index = 14, label = "mb_CO_NdDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -206,12 +207,12 @@ ) entry( - index = 16, + index = 15, label = "mb_CO_De2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -219,35 +220,35 @@ ) entry( - index = 17, + index = 16, label = "mb_OC", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} +2 *4 CO u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "mb_OC_2H", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -256,11 +257,11 @@ ) entry( - index = 20, + index = 19, label = "mb_OC_HDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -269,11 +270,11 @@ ) entry( - index = 21, + index = 20, label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -282,11 +283,11 @@ ) entry( - index = 22, + index = 21, label = "mb_OC_NdDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -295,11 +296,11 @@ ) entry( - index = 23, + index = 22, label = "mb_OC_De2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -308,47 +309,47 @@ ) entry( - index = 24, + index = 23, label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 25, + index = 24, label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 26, + index = 25, label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "mb_CCO_HDe", group = """ @@ -356,27 +357,27 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "mb_CCO_NdDe", group = """ @@ -384,13 +385,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "mb_CCO_De2", group = """ @@ -398,53 +399,53 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 31, + index = 30, label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 32, + index = 31, label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 33, + index = 32, label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 34, + index = 33, label = "mb_COC_HDe", group = """ @@ -452,27 +453,27 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 35, + index = 34, label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 36, + index = 35, label = "mb_COC_NdDe", group = """ @@ -480,13 +481,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 37, + index = 36, label = "mb_COC_De2", group = """ @@ -494,13 +495,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 38, + index = 37, label = "mb_CS", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 39, + index = 38, label = "mb_CS_2H", group = """ @@ -524,7 +525,7 @@ ) entry( - index = 40, + index = 39, label = "mb_CS_HNd", group = """ @@ -537,7 +538,7 @@ ) entry( - index = 41, + index = 40, label = "mb_CS_HDe", group = """ @@ -550,7 +551,7 @@ ) entry( - index = 42, + index = 41, label = "mb_CS_Nd2", group = """ @@ -563,7 +564,7 @@ ) entry( - index = 43, + index = 42, label = "mb_CS_NdDe", group = """ @@ -576,7 +577,7 @@ ) entry( - index = 44, + index = 43, label = "mb_CS_De2", group = """ @@ -589,7 +590,7 @@ ) entry( - index = 45, + index = 44, label = "mb_SC", group = """ @@ -600,7 +601,7 @@ ) entry( - index = 46, + index = 45, label = "mb_SC_2H", group = """ @@ -613,7 +614,7 @@ ) entry( - index = 47, + index = 46, label = "mb_SC_HNd", group = """ @@ -626,7 +627,7 @@ ) entry( - index = 48, + index = 47, label = "mb_SC_HDe", group = """ @@ -639,7 +640,7 @@ ) entry( - index = 49, + index = 48, label = "mb_SC_Nd2", group = """ @@ -652,7 +653,7 @@ ) entry( - index = 50, + index = 49, label = "mb_SC_NdDe", group = """ @@ -665,7 +666,7 @@ ) entry( - index = 51, + index = 50, label = "mb_SC_De2", group = """ diff --git a/input/kinetics/families/2+2_cycloaddition_CS/rules.py b/input/kinetics/families/2+2_cycloaddition_CS/rules.py index 7c116740ff..80a2fbc2e7 100644 --- a/input/kinetics/families/2+2_cycloaddition_CS/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CS/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 1, label = "CS;doublebond", diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index c222f43484..8699642182 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_Cd" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,21 +20,21 @@ ]) entry( - index = 1, + index = 0, label = "db", group = "OR{db_2H, db_HNd, db_HDe, db_Nd2, db_NdDe, db_De2}", kinetics = None, ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_db, mb_CO, mb_OC, mb_CCO, mb_COC, mb_CS, mb_SC, mb_CCS, mb_CSC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "db_2H", group = """ @@ -46,7 +47,7 @@ ) entry( - index = 4, + index = 3, label = "db_2H_2H", group = """ @@ -61,7 +62,7 @@ ) entry( - index = 5, + index = 4, label = "db_2H_monosub", group = """ @@ -76,7 +77,7 @@ ) entry( - index = 6, + index = 5, label = "db_2H_HNd", group = """ @@ -91,7 +92,7 @@ ) entry( - index = 7, + index = 6, label = "db_2H_HDe", group = """ @@ -106,7 +107,7 @@ ) entry( - index = 8, + index = 7, label = "db_2H_disub", group = """ @@ -121,7 +122,7 @@ ) entry( - index = 9, + index = 8, label = "db_2H_Nd2", group = """ @@ -136,7 +137,7 @@ ) entry( - index = 10, + index = 9, label = "db_2H_NdDe", group = """ @@ -151,7 +152,7 @@ ) entry( - index = 11, + index = 10, label = "db_2H_De2", group = """ @@ -166,7 +167,7 @@ ) entry( - index = 12, + index = 11, label = "db_HNd", group = """ @@ -180,7 +181,7 @@ ) entry( - index = 13, + index = 12, label = "db_HNd_monosub", group = """ @@ -195,7 +196,7 @@ ) entry( - index = 14, + index = 13, label = "db_HNd_HNd", group = """ @@ -210,7 +211,7 @@ ) entry( - index = 15, + index = 14, label = "db_HNd_HDe", group = """ @@ -225,7 +226,7 @@ ) entry( - index = 16, + index = 15, label = "db_HNd_disub", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 17, + index = 16, label = "db_HNd_Nd2", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 18, + index = 17, label = "db_HNd_NdDe", group = """ @@ -270,7 +271,7 @@ ) entry( - index = 19, + index = 18, label = "db_HNd_De2", group = """ @@ -285,14 +286,14 @@ ) entry( - index = 20, + index = 19, label = "db_HDe", group = "OR{db_HDe_HDe, db_HDe_disub}", kinetics = None, ) entry( - index = 21, + index = 20, label = "db_HDe_HDe", group = """ @@ -307,7 +308,7 @@ ) entry( - index = 22, + index = 21, label = "db_HDe_disub", group = """ @@ -322,7 +323,7 @@ ) entry( - index = 23, + index = 22, label = "db_HDe_Nd2", group = """ @@ -337,7 +338,7 @@ ) entry( - index = 24, + index = 23, label = "db_HDe_NdDe", group = """ @@ -352,7 +353,7 @@ ) entry( - index = 25, + index = 24, label = "db_HDe_De2", group = """ @@ -367,7 +368,7 @@ ) entry( - index = 26, + index = 25, label = "db_Nd2", group = """ @@ -382,7 +383,7 @@ ) entry( - index = 27, + index = 26, label = "db_Nd2_Nd2", group = """ @@ -397,7 +398,7 @@ ) entry( - index = 28, + index = 27, label = "db_Nd2_NdDe", group = """ @@ -412,7 +413,7 @@ ) entry( - index = 29, + index = 28, label = "db_Nd2_De2", group = """ @@ -427,7 +428,7 @@ ) entry( - index = 30, + index = 29, label = "db_NdDe", group = """ @@ -442,7 +443,7 @@ ) entry( - index = 31, + index = 30, label = "db_NdDe_NdDe", group = """ @@ -457,7 +458,7 @@ ) entry( - index = 32, + index = 31, label = "db_NdDe_De2", group = """ @@ -472,12 +473,12 @@ ) entry( - index = 33, + index = 32, label = "db_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -487,7 +488,7 @@ ) entry( - index = 34, + index = 33, label = "mb_db", group = """ @@ -498,7 +499,7 @@ ) entry( - index = 35, + index = 34, label = "mb_db_2H", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 36, + index = 35, label = "mb_db_2H_2H", group = """ @@ -526,7 +527,7 @@ ) entry( - index = 37, + index = 36, label = "mb_db_2H_monosub", group = """ @@ -541,7 +542,7 @@ ) entry( - index = 38, + index = 37, label = "mb_db_2H_HNd", group = """ @@ -556,7 +557,7 @@ ) entry( - index = 39, + index = 38, label = "mb_db_2H_HDe", group = """ @@ -571,7 +572,7 @@ ) entry( - index = 40, + index = 39, label = "mb_db_2H_disub", group = """ @@ -586,7 +587,7 @@ ) entry( - index = 41, + index = 40, label = "mb_db_2H_Nd2", group = """ @@ -601,7 +602,7 @@ ) entry( - index = 42, + index = 41, label = "mb_db_2H_NdDe", group = """ @@ -616,7 +617,7 @@ ) entry( - index = 43, + index = 42, label = "mb_db_2H_De2", group = """ @@ -631,7 +632,7 @@ ) entry( - index = 44, + index = 43, label = "mb_db_HNd", group = """ @@ -644,7 +645,7 @@ ) entry( - index = 45, + index = 44, label = "mb_db_HNd_2H", group = """ @@ -659,7 +660,7 @@ ) entry( - index = 46, + index = 45, label = "mb_db_HNd_monosub", group = """ @@ -674,7 +675,7 @@ ) entry( - index = 47, + index = 46, label = "mb_db_HNd_HNd", group = """ @@ -689,7 +690,7 @@ ) entry( - index = 48, + index = 47, label = "mb_db_HNd_HDe", group = """ @@ -704,7 +705,7 @@ ) entry( - index = 49, + index = 48, label = "mb_db_HNd_disub", group = """ @@ -719,7 +720,7 @@ ) entry( - index = 50, + index = 49, label = "mb_db_HNd_Nd2", group = """ @@ -734,7 +735,7 @@ ) entry( - index = 51, + index = 50, label = "mb_db_HNd_NdDe", group = """ @@ -749,7 +750,7 @@ ) entry( - index = 52, + index = 51, label = "mb_db_HNd_De2", group = """ @@ -764,7 +765,7 @@ ) entry( - index = 53, + index = 52, label = "mb_db_HDe", group = """ @@ -777,7 +778,7 @@ ) entry( - index = 54, + index = 53, label = "mb_db_HDe_2H", group = """ @@ -792,7 +793,7 @@ ) entry( - index = 55, + index = 54, label = "mb_db_HDe_monosub", group = """ @@ -807,7 +808,7 @@ ) entry( - index = 56, + index = 55, label = "mb_db_HDe_HNd", group = """ @@ -822,7 +823,7 @@ ) entry( - index = 57, + index = 56, label = "mb_db_HDe_HDe", group = """ @@ -837,7 +838,7 @@ ) entry( - index = 58, + index = 57, label = "mb_db_HDe_disub", group = """ @@ -852,7 +853,7 @@ ) entry( - index = 59, + index = 58, label = "mb_db_HDe_Nd2", group = """ @@ -867,7 +868,7 @@ ) entry( - index = 60, + index = 59, label = "mb_db_HDe_NdDe", group = """ @@ -882,7 +883,7 @@ ) entry( - index = 61, + index = 60, label = "mb_db_HDe_De2", group = """ @@ -897,7 +898,7 @@ ) entry( - index = 62, + index = 61, label = "mb_db_Nd2", group = """ @@ -910,7 +911,7 @@ ) entry( - index = 63, + index = 62, label = "mb_db_Nd2_2H", group = """ @@ -925,7 +926,7 @@ ) entry( - index = 64, + index = 63, label = "mb_db_Nd2_monosub", group = """ @@ -940,7 +941,7 @@ ) entry( - index = 65, + index = 64, label = "mb_db_Nd2_HNd", group = """ @@ -955,7 +956,7 @@ ) entry( - index = 66, + index = 65, label = "mb_db_Nd2_HDe", group = """ @@ -970,7 +971,7 @@ ) entry( - index = 67, + index = 66, label = "mb_db_Nd2_disub", group = """ @@ -985,7 +986,7 @@ ) entry( - index = 68, + index = 67, label = "mb_db_Nd2_Nd2", group = """ @@ -1000,7 +1001,7 @@ ) entry( - index = 69, + index = 68, label = "mb_db_Nd2_NdDe", group = """ @@ -1015,7 +1016,7 @@ ) entry( - index = 70, + index = 69, label = "mb_db_Nd2_De2", group = """ @@ -1030,7 +1031,7 @@ ) entry( - index = 71, + index = 70, label = "mb_db_NdDe", group = """ @@ -1043,7 +1044,7 @@ ) entry( - index = 72, + index = 71, label = "mb_db_NdDe_2H", group = """ @@ -1058,7 +1059,7 @@ ) entry( - index = 73, + index = 72, label = "mb_db_NdDe_monosub", group = """ @@ -1073,7 +1074,7 @@ ) entry( - index = 74, + index = 73, label = "mb_db_NdDe_HNd", group = """ @@ -1088,7 +1089,7 @@ ) entry( - index = 75, + index = 74, label = "mb_db_NdDe_HDe", group = """ @@ -1103,7 +1104,7 @@ ) entry( - index = 76, + index = 75, label = "mb_db_NdDe_disub", group = """ @@ -1118,7 +1119,7 @@ ) entry( - index = 77, + index = 76, label = "mb_db_NdDe_Nd2", group = """ @@ -1133,7 +1134,7 @@ ) entry( - index = 78, + index = 77, label = "mb_db_NdDe_NdDe", group = """ @@ -1148,7 +1149,7 @@ ) entry( - index = 79, + index = 78, label = "mb_db_NdDe_De2", group = """ @@ -1163,7 +1164,7 @@ ) entry( - index = 80, + index = 79, label = "mb_db_De2", group = """ @@ -1176,7 +1177,7 @@ ) entry( - index = 81, + index = 80, label = "mb_db_De2_2H", group = """ @@ -1191,7 +1192,7 @@ ) entry( - index = 82, + index = 81, label = "mb_db_De2_monosub", group = """ @@ -1206,7 +1207,7 @@ ) entry( - index = 83, + index = 82, label = "mb_db_De2_HNd", group = """ @@ -1221,7 +1222,7 @@ ) entry( - index = 84, + index = 83, label = "mb_db_De2_HDe", group = """ @@ -1236,7 +1237,7 @@ ) entry( - index = 85, + index = 84, label = "mb_db_De2_disub", group = """ @@ -1251,7 +1252,7 @@ ) entry( - index = 86, + index = 85, label = "mb_db_De2_Nd2", group = """ @@ -1266,7 +1267,7 @@ ) entry( - index = 87, + index = 86, label = "mb_db_De2_NdDe", group = """ @@ -1281,7 +1282,7 @@ ) entry( - index = 88, + index = 87, label = "mb_db_De2_De2", group = """ @@ -1296,36 +1297,36 @@ ) entry( - index = 89, + index = 88, label = "mb_CO", group = """ -1 *3 CO u0 {2,D} +1 *3 CO u0 {2,D} 2 *4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 90, + index = 89, label = "mb_CO_2H", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} +1 *3 CO u0 {2,D} {3,S} {4,S} 2 *4 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 91, + index = 90, label = "mb_CO_HNd", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -1333,12 +1334,12 @@ ) entry( - index = 92, + index = 91, label = "mb_CO_HDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1346,12 +1347,12 @@ ) entry( - index = 93, + index = 92, label = "mb_CO_Nd2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -1359,12 +1360,12 @@ ) entry( - index = 94, + index = 93, label = "mb_CO_NdDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1372,12 +1373,12 @@ ) entry( - index = 95, + index = 94, label = "mb_CO_De2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1385,35 +1386,35 @@ ) entry( - index = 96, + index = 95, label = "mb_OC", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} +2 *4 CO u0 {1,D} """, kinetics = None, ) entry( - index = 97, + index = 96, label = "mb_OC_2H", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 98, + index = 97, label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1422,11 +1423,11 @@ ) entry( - index = 99, + index = 98, label = "mb_OC_HDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1435,11 +1436,11 @@ ) entry( - index = 100, + index = 99, label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1448,11 +1449,11 @@ ) entry( - index = 101, + index = 100, label = "mb_OC_NdDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1461,11 +1462,11 @@ ) entry( - index = 102, + index = 101, label = "mb_OC_De2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1474,19 +1475,19 @@ ) entry( - index = 103, + index = 102, label = "mb_CCO", group = """ 1 *3 Cd u0 {2,D} 2 *4 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 104, + index = 103, label = "mb_CCO_2H", group = """ @@ -1494,13 +1495,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 105, + index = 104, label = "mb_CCO_HNd", group = """ @@ -1508,13 +1509,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 106, + index = 105, label = "mb_CCO_HDe", group = """ @@ -1522,13 +1523,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 107, + index = 106, label = "mb_CCO_Nd2", group = """ @@ -1536,13 +1537,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 108, + index = 107, label = "mb_CCO_NdDe", group = """ @@ -1550,13 +1551,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 109, + index = 108, label = "mb_CCO_De2", group = """ @@ -1564,25 +1565,25 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 110, + index = 109, label = "mb_COC", group = """ 1 *3 Cdd u0 {2,D} {3,D} 2 *4 Cd u0 {1,D} -3 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 111, + index = 110, label = "mb_COC_2H", group = """ @@ -1590,13 +1591,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 112, + index = 111, label = "mb_COC_HNd", group = """ @@ -1604,13 +1605,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 113, + index = 112, label = "mb_COC_HDe", group = """ @@ -1618,13 +1619,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 114, + index = 113, label = "mb_COC_Nd2", group = """ @@ -1632,13 +1633,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 115, + index = 114, label = "mb_COC_NdDe", group = """ @@ -1646,13 +1647,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 116, + index = 115, label = "mb_COC_De2", group = """ @@ -1660,13 +1661,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 120, + index = 116, label = "mb_CS", group = """ @@ -1677,7 +1678,7 @@ ) entry( - index = 121, + index = 117, label = "mb_CS_2H", group = """ @@ -1690,7 +1691,7 @@ ) entry( - index = 122, + index = 118, label = "mb_CS_HNd", group = """ @@ -1703,7 +1704,7 @@ ) entry( - index = 123, + index = 119, label = "mb_CS_HDe", group = """ @@ -1716,7 +1717,7 @@ ) entry( - index = 124, + index = 120, label = "mb_CS_Nd2", group = """ @@ -1729,7 +1730,7 @@ ) entry( - index = 125, + index = 121, label = "mb_CS_NdDe", group = """ @@ -1742,7 +1743,7 @@ ) entry( - index = 126, + index = 122, label = "mb_CS_De2", group = """ @@ -1755,7 +1756,7 @@ ) entry( - index = 127, + index = 123, label = "mb_SC", group = """ @@ -1766,7 +1767,7 @@ ) entry( - index = 128, + index = 124, label = "mb_SC_2H", group = """ @@ -1779,7 +1780,7 @@ ) entry( - index = 129, + index = 125, label = "mb_SC_HNd", group = """ @@ -1792,7 +1793,7 @@ ) entry( - index = 130, + index = 126, label = "mb_SC_HDe", group = """ @@ -1805,7 +1806,7 @@ ) entry( - index = 131, + index = 127, label = "mb_SC_Nd2", group = """ @@ -1818,7 +1819,7 @@ ) entry( - index = 132, + index = 128, label = "mb_SC_NdDe", group = """ @@ -1831,7 +1832,7 @@ ) entry( - index = 133, + index = 129, label = "mb_SC_De2", group = """ @@ -1844,7 +1845,7 @@ ) entry( - index = 134, + index = 130, label = "mb_CCS", group = """ @@ -1856,7 +1857,7 @@ ) entry( - index = 135, + index = 131, label = "mb_CCS_2H", group = """ @@ -1870,7 +1871,7 @@ ) entry( - index = 136, + index = 132, label = "mb_CCS_HNd", group = """ @@ -1884,7 +1885,7 @@ ) entry( - index = 137, + index = 133, label = "mb_CCS_HDe", group = """ @@ -1898,7 +1899,7 @@ ) entry( - index = 138, + index = 134, label = "mb_CCS_Nd2", group = """ @@ -1912,7 +1913,7 @@ ) entry( - index = 139, + index = 135, label = "mb_CCS_NdDe", group = """ @@ -1926,7 +1927,7 @@ ) entry( - index = 140, + index = 136, label = "mb_CCS_De2", group = """ @@ -1940,7 +1941,7 @@ ) entry( - index = 141, + index = 137, label = "mb_CSC", group = """ @@ -1952,7 +1953,7 @@ ) entry( - index = 142, + index = 138, label = "mb_CSC_2H", group = """ @@ -1966,7 +1967,7 @@ ) entry( - index = 143, + index = 139, label = "mb_CSC_HNd", group = """ @@ -1980,7 +1981,7 @@ ) entry( - index = 144, + index = 140, label = "mb_CSC_HDe", group = """ @@ -1994,7 +1995,7 @@ ) entry( - index = 145, + index = 141, label = "mb_CSC_Nd2", group = """ @@ -2008,7 +2009,7 @@ ) entry( - index = 146, + index = 142, label = "mb_CSC_NdDe", group = """ @@ -2022,7 +2023,7 @@ ) entry( - index = 147, + index = 143, label = "mb_CSC_De2", group = """ @@ -2184,17 +2185,16 @@ """ ) - forbidden( label = "benzene_db", group = """ -1 *1 Cd u0 {2,D} {6,S} +1 *1 Cd u0 {2,D} {6,S} 2 *2 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""Benzene doublebond *1 *2""", longDesc = @@ -2207,16 +2207,17 @@ label = "benzene_doublebond", group = """ -1 *3 Cd u0 {2,D} {6,S} +1 *3 Cd u0 {2,D} {6,S} 2 *4 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""Benzene doublebond *3 *4""", longDesc = u""" Banning the doublebond within Benzene from reacting in 2+2 cycloaddition. """, -) \ No newline at end of file +) + diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py index 78bfb221f1..990154acfb 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py @@ -17,7 +17,7 @@ Tmin = (723, 'K'), Tmax = (786, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Quick et al. [107]""", longDesc = u""" diff --git a/input/kinetics/families/6_membered_central_C-C_shift/groups.py b/input/kinetics/families/6_membered_central_C-C_shift/groups.py index 5fc935fbab..734a937c3b 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/groups.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -12,6 +12,7 @@ template(reactants=["1_5_unsaturated_hexane"], products=["1_5_unsaturated_hexane"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -24,27 +25,27 @@ boundaryAtoms = ["*1", "*6"] entry( - index = 1, + index = 0, label = "1_5_unsaturated_hexane", - group= - """ - 1 *3 C u0 {2,S} {3,[S,D]} - 2 *4 C u0 {1,S} {4,[S,D]} - 3 *2 C u0 {1,[S,D]} {5,[D,T]} - 4 *5 C u0 {2,[S,D]} {6,[D,T]} - 5 *1 C u0 {3,[D,T]} - 6 *6 C u0 {4,[D,T]} - """, + group = +""" +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T]} +4 *5 C u0 {2,[S,D]} {6,[D,T]} +5 *1 C u0 {3,[D,T]} +6 *6 C u0 {4,[D,T]} +""", kinetics = None, ) entry( - index = 2, + index = 1, label = "1_5_hexadiyne", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} 3 *2 Ct u0 {1,S} {5,T} 4 *5 Ct u0 {2,S} {6,T} 5 *1 Ct u0 {3,T} @@ -56,29 +57,89 @@ entry( index = 2, label = "1_2_4_5_hexatetraene", - group= + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *4 Cd u0 {1,S} {4,D} +1 *3 Cd u0 {2,S} {3,D} +2 *4 Cd u0 {1,S} {4,D} 3 *2 Cdd u0 {1,D} {5,D} 4 *5 Cdd u0 {2,D} {6,D} -5 *1 C u0 {3,D} -6 *6 C u0 {4,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} """, kinetics = None, ) entry( - index = 2, + index = 3, label = "1_5_hexadiene", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} 3 *2 Cd u0 {1,S} {5,D} 4 *5 Cd u0 {2,S} {6,D} -5 *1 C u0 {3,D} -6 *6 C u0 {4,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 4, + label = "hex_1_yne_5_ene", + group = +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Ct u0 {1,S} {5,T} +4 *5 Cd u0 {2,S} {6,D} +5 *1 Ct u0 {3,T} +6 *6 Cd u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 5, + label = "1_2_5_hexatriene", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *4 C u0 {1,S} {4,S} +3 *2 Cdd u0 {1,D} {5,D} +4 *5 C u0 {2,S} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "hex_1_ene_5_yne", + group = +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *5 Ct u0 {2,S} {6,T} +5 *1 Cd u0 {3,D} +6 *6 Ct u0 {4,T} +""", + kinetics = None, +) + +entry( + index = 7, + label = "1_4_5_hexatriene", + group = +""" +1 *3 C u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cd u0 {1,S} {5,D} +4 *5 Cdd u0 {2,D} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} """, kinetics = None, ) @@ -89,6 +150,10 @@ L2: 1_5_hexadiyne L2: 1_2_4_5_hexatetraene L2: 1_5_hexadiene + L2: hex_1_yne_5_ene + L2: 1_2_5_hexatriene + L2: hex_1_ene_5_yne + L2: 1_4_5_hexatriene """ ) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/rules.py b/input/kinetics/families/6_membered_central_C-C_shift/rules.py index e4c3811d12..393186e246 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/rules.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/rules.py @@ -9,4 +9,3 @@ Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799. """ - diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt index 8abfdd0d64..5b2c3b55c5 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt @@ -1,10 +1,76 @@ -C6H6-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +C10H10-4 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *1 C u0 p0 c0 {3,D} {18,S} {19,S} +9 *5 C u0 p0 c0 {2,S} {10,T} +10 *6 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +C10H10 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {15,S} +5 *1 C u0 p0 c0 {3,D} {8,S} {19,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {5,S} {7,D} {18,S} +9 *5 C u0 p0 c0 {2,S} {10,T} +10 *6 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} + +C10H10-3 +1 *3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {6,S} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {18,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *6 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *5 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} 3 *2 C u0 p0 c0 {1,S} {5,T} 4 *5 C u0 p0 c0 {2,S} {6,T} -5 *3 C u0 p0 c0 {3,T} {11,S} -6 *4 C u0 p0 c0 {4,T} {12,S} +5 *1 C u0 p0 c0 {3,T} {11,S} +6 *6 C u0 p0 c0 {4,T} {12,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -12,13 +78,13 @@ C6H6-4 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -C6H6 -1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +C6H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} 3 *2 C u0 p0 c0 {1,S} {5,T} 4 *5 C u0 p0 c0 {2,S} {6,T} -5 *1 C u0 p0 c0 {3,T} {11,S} -6 *6 C u0 p0 c0 {4,T} {12,S} +5 *3 C u0 p0 c0 {3,T} {11,S} +6 *4 C u0 p0 c0 {4,T} {12,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -26,11 +92,33 @@ C6H6 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -C6H6-2 -1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} -2 *6 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *3 C u0 p0 c0 {5,D} {9,S} {10,S} -4 *4 C u0 p0 c0 {6,D} {11,S} {12,S} +C10H10-2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 *1 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *6 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *5 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C6H6-3 +1 *3 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *6 C u0 p0 c0 {6,D} {11,S} {12,S} 5 *2 C u0 p0 c0 {1,D} {3,D} 6 *5 C u0 p0 c0 {2,D} {4,D} 7 H u0 p0 c0 {1,S} @@ -40,11 +128,11 @@ C6H6-2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -C6H6-3 -1 *3 C u0 p0 c0 {2,S} {5,D} {7,S} -2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} -4 *6 C u0 p0 c0 {6,D} {11,S} {12,S} +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *6 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *4 C u0 p0 c0 {6,D} {11,S} {12,S} 5 *2 C u0 p0 c0 {1,D} {3,D} 6 *5 C u0 p0 c0 {2,D} {4,D} 7 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index f43d0cbcc3..630e4f2ca0 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -7,13 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.30946e+10, 's^-1'), n=0.360276, Ea=(144.706, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.30946e+10, 's^-1'), + n = 0.360276, + Ea = (144.706, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -21,14 +25,17 @@ """, ) - - entry( - index = 2, + index = 1, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, - kinetics = Arrhenius(A=(9.06322e+11, 's^-1'), n=-0.0265989, Ea=(166.561, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.06322e+11, 's^-1'), + n = -0.0265989, + Ea = (166.561, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", longDesc = u""" @@ -36,3 +43,59 @@ """, ) +entry( + index = 2, + label = "C10H10 <=> C10H10-2", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(2.214e+09, 's^-1'), n=0.749, Ea=(47.859, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W4 +""", +) + +entry( + index = 3, + label = "C10H10-2 <=> C10H10", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(3.213e+11, 's^-1'), n=0.07, Ea=(18.329, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W4 <=> W1 +""", +) + +entry( + index = 4, + label = "C10H10-3 <=> C10H10-4", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(4.484e+11, 's^-1'), n=0.032, Ea=(50.631, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W2 <=> W3 +""", +) + +entry( + index = 5, + label = "C10H10-4 <=> C10H10-3", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(3.626e+11, 's^-1'), n=0.119, Ea=(18.066, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W3 <=> W2 +""", +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py b/input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py new file mode 100644 index 0000000000..f78560b8ac --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py @@ -0,0 +1,105 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ketone", "hydroperoxide", "acid"], products=["criegee", "acid2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*7', 1, '*8'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*5', 1, '*7'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*8'], + ['FORM_BOND', '*4', 1, '*6'] +]) + +entry( + index = 1, + label = "ketone", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [C,H] u0 {1,S} +4 [C,H] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "hydroperoxide", + group = +""" +1 R u0 {2,S} +2 O u0 {1,S} {3,S} +3 *3 O u0 {2,S} {4,S} +4 *4 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "acid", + group = +""" +1 R u0 {2,S} +2 *5 C u0 {1,S} {3,D} {4,S} +3 *6 O u0 {2,D} +4 *7 O u0 {2,S} {5,S} +5 *8 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,D} {4,S} {8,S} +2 *2 O u0 {1,D} +4 C u0 {1,S} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {1,S} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "peracid", + group = +""" +1 R u0 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 O u0 {2,D} +4 O u0 {2,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 *4 H u0 {5,S} +""", + kinetics = None, +) + +tree( +""" +L1: ketone + L2: 6_membered_ring +L1: hydroperoxide + L2: peracid +L1: acid +""" +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py b/input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py new file mode 100644 index 0000000000..1c13551784 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt new file mode 100644 index 0000000000..c83f3df4ee --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt @@ -0,0 +1,164 @@ +acetone +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +cyclohexanone +1 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 O u0 p2 c0 {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +peracetic_acid +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *3 O u0 p2 c0 {4,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *4 H u0 p0 c0 {5,S} + +methylhydroperoxide +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {3,S} + +acetic_acid1 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *6 O u0 p2 c0 {2,D} +4 *7 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *8 H u0 p0 c0 {4,S} + +acetic_acid2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *7 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} + +acetone_peracetic_criegee +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *2 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {13,S} +8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *8 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +cyclohexanone_peracetic_criegee +1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *3 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +7 *2 O u0 p2 c0 {6,S} {16,S} +8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u0 p0 c0 {9,S} {11,S} {21,S} {22,S} +11 C u0 p0 c0 {10,S} {12,S} {23,S} {24,S} +12 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 *8 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +acetone_methyl_criegee +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *2 O u0 p2 c0 {4,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *8 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +cyclohexanone_methyl_criegee +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +5 *2 O u0 p2 c0 {4,S} {14,S} +6 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 C u0 p0 c0 {8,S} {10,S} {21,S} {22,S} +10 C u0 p0 c0 {4,S} {9,S} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *8 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py new file mode 100644 index 0000000000..9dc414a637 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone + peracetic_acid + acetic_acid1 <=> acetone_peracetic_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07543e-11, 'cm^6/(mol^2*s)'), n=5.47295, Ea=(-38.5379, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 2, + label = "cyclohexanone + peracetic_acid + acetic_acid1 <=> cyclohexanone_peracetic_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32822e-11, 'cm^6/(mol^2*s)'), n=5.49341, Ea=(-44.5298, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 3, + label = "acetone + methylhydroperoxide + acetic_acid1 <=> acetone_methyl_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6104e-09, 'cm^6/(mol^2*s)'), n=4.30497, Ea=(-30.1492, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 4, + label = "cyclohexanone + methylhydroperoxide + acetic_acid1 <=> cyclohexanone_methyl_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.58493e-09, 'cm^6/(mol^2*s)'), n=4.34471, Ea=(-35.857, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) diff --git a/input/kinetics/families/Baeyer-Villiger_step2/groups.py b/input/kinetics/families/Baeyer-Villiger_step2/groups.py new file mode 100755 index 0000000000..739d360fbb --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/groups.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["criegee"], products=["ester", "acid"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*6', 1, '*7'], + ['CHANGE_BOND', '*7', -1, '*8'], + ['FORM_BOND', '*2', 1, '*5'], + ['FORM_BOND', '*4', 1, '*8'], +]) + +entry( + index = 1, + label = "criegee", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 [C,H] u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 O u0 {1,S} {10,S} +5 *5 O u0 {1,S} {6,S} +6 *6 O u0 {5,S} {7,S} +7 *7 C u0 {6,S} {8,D} {9,S} +8 *8 O u0 {7,D} +9 R u0 {7,S} +10 *4 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {7,S} {8,S} +2 *2 [C,H] u0 {1,S} {4,[S,D,T,B]} +3 [C,H] u0 {1,S} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 *3 O u0 {1,S} {13,S} +8 *5 O u0 {1,S} {9,S} +9 *6 O u0 {8,S} {10,S} +10 *7 C u0 {9,S} {11,D} {12,S} +11 *8 O u0 {10,D} +12 R u0 {10,S} +13 *4 H u0 {7,S} +""", + kinetics = None, +) + +tree( +""" +L1: criegee + L2: 6_membered_ring +""" +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step2/rules.py b/input/kinetics/families/Baeyer-Villiger_step2/rules.py new file mode 100755 index 0000000000..7b4b413e83 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt b/input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt new file mode 100755 index 0000000000..227b5081d4 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt @@ -0,0 +1,91 @@ +acetone_peracetic_criegee +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *8 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {5,S} +5 *5 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {13,S} +8 *2 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *4 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +cyclohexanone_peracetic_criegee +1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *8 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {5,S} +5 *5 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +7 *3 O u0 p2 c0 {6,S} {16,S} +8 *2 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u0 p0 c0 {9,S} {11,S} {21,S} {22,S} +11 C u0 p0 c0 {10,S} {12,S} {23,S} {24,S} +12 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 *4 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +methyl_acetate +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 O u0 p2 c0 {1,S} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *3 O u0 p2 c0 {3,D} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +caprolactone +1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *3 O u0 p2 c0 {1,D} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +acetic_acid +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *6 O u0 p2 c0 {2,D} +4 *8 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py b/input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py new file mode 100755 index 0000000000..a6ea640f72 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py @@ -0,0 +1,35 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone_peracetic_criegee <=> methyl_acetate + acetic_acid", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.69425e11, 's^-1'), n=0.82328, Ea=(126.358, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) + +entry( + index = 2, + label = "cyclohexanone_peracetic_criegee <=> caprolactone + acetic_acid", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.52064e+11, 's^-1'), n=0.572241, Ea=(93.6294, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py b/input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py new file mode 100644 index 0000000000..f6ac8af4c2 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py @@ -0,0 +1,107 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["criegee", "acid"], products=["ester", "alcohol", "acid2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*5', 1, '*6'], + ['BREAK_BOND', '*9', 1, '*10'], + ['CHANGE_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*7', -1, '*8'], + ['CHANGE_BOND', '*7', 1, '*9'], + ['FORM_BOND', '*2', 1, '*5'], + ['FORM_BOND', '*4', 1, '*8'], + ['FORM_BOND', '*6', 1, '*10'], +]) + +entry( + index = 1, + label = "criegee", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 [C,H] u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 O u0 {1,S} {8,S} +5 *5 O u0 {1,S} {6,S} +6 *6 O u0 {5,S} {7,S} +7 R u0 {6,S} +8 *4 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "acid", + group = +""" +1 R u0 {2,S} +2 *7 C u0 {1,S} {3,D} {4,S} +3 *8 O u0 {2,D} +4 *9 O u0 {2,S} {5,S} +5 *10 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {7,S} {8,S} +2 *2 [C,H] u0 {1,S} {4,[S,D,T,B]} +3 [C,H] u0 {1,S} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 *3 O u0 {1,S} {11,S} +8 *5 O u0 {1,S} {9,S} +9 *6 O u0 {8,S} {10,S} +10 R u0 {9,S} +11 *4 H u0 {7,S} +""", + kinetics = None, +) + +tree( +""" +L1: criegee + L2: 6_membered_ring +L1: acid +""" +) + +forbidden( + label = "peracid_criegee", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 [C,H] u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 O u0 {1,S} {10,S} +5 *5 O u0 {1,S} {6,S} +6 *6 O u0 {5,S} {7,S} +7 C u0 {6,S} {8,D} {9,S} +8 O u0 {7,D} +9 R u0 {7,S} +10 *4 H u0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This structure should react via Baeyer-Villiger_step2 +""", +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py b/input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py new file mode 100644 index 0000000000..10fa66ecb9 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt new file mode 100644 index 0000000000..fc85f0aca2 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt @@ -0,0 +1,105 @@ +acetone_methyl_criegee +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *6 O u0 p2 c0 {1,S} {3,S} +3 *5 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *3 O u0 p2 c0 {4,S} {11,S} +6 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *4 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +cyclohexanone_methyl_criegee +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *6 O u0 p2 c0 {1,S} {3,S} +3 *5 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +5 *3 O u0 p2 c0 {4,S} {14,S} +6 *2 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 C u0 p0 c0 {8,S} {10,S} {21,S} {22,S} +10 C u0 p0 c0 {4,S} {9,S} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *4 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +acetic_acid1 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *8 O u0 p2 c0 {2,D} +4 *9 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *10 H u0 p0 c0 {4,S} + +acetic_acid2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *9 O u0 p2 c0 {2,D} +4 *8 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} + +methyl_acetate +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 O u0 p2 c0 {1,S} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *3 O u0 p2 c0 {3,D} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +caprolactone +1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *3 O u0 p2 c0 {1,D} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +methanol +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *6 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py new file mode 100644 index 0000000000..4ed8fbd4c2 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py @@ -0,0 +1,35 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone_methyl_criegee + acetic_acid1 <=> methyl_acetate + methanol + acetic_acid2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.40212, 'cm^3/(mol*s)'), n=3.34273, Ea=(99.7987, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) + +entry( + index = 2, + label = "cyclohexanone_methyl_criegee + acetic_acid1 <=> caprolactone + methanol + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00474858, 'cm^3/(mol*s)'), n=4.24247, Ea=(83.3223, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py new file mode 100644 index 0000000000..09a32222da --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py @@ -0,0 +1,131 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Bimolec_Hydroperoxide_Decomposition/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ROOH", "ROOH"], products=["ROOrad", "ROrad", "H2O"], ownReverse=False) + +reverse = "Peroxyl_alkoxy_association" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*4', '1'], +]) + +entry( + index = 1, + label = "ROOH", + group = +""" +1 R u0 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "C_sec_OOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +7 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "ringOOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {10,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 H u0 {1,S} +6 R!H u0 {1,S} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H u0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H u0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H u0 {1,S} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_ter_OOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +7 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R/ringOOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {10,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H u0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H u0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H u0 {1,S} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R2/R/R_OOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +7 R!H u0 {1,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +tree( +""" +L1: ROOH + L2: C_sec_OOH + L3: ringOOH + L2: C_ter_OOH + L3: R/ringOOH + L3: R2/R/R_OOH +""" +) diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py new file mode 100644 index 0000000000..7ff8a8a822 --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Bimolec_Hydroperoxide_Decomposition/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "ROOH;ROOH", + kinetics = ArrheniusEP( + A = (1.096e5, 'm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (96.1, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..37399d42cc --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt @@ -0,0 +1,219 @@ +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOOH +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} + +HOOrad +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOrad +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +Me3COOH +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *1 O u0 p2 c0 {2,S} {6,S} +6 *2 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {6,S} + +Me3COOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} + +Me3COrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +EtMe2COOH +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 *1 O u0 p2 c0 {3,S} {7,S} +7 *2 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 *3 H u0 p0 c0 {7,S} + +EtMe2COOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u1 p2 c0 {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +EtMe2COrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +Me/MecychexOOH +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +7 *1 O u0 p2 c0 {5,S} {8,S} +8 *2 O u0 p2 c0 {7,S} {22,S} +9 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} +10 C u0 p0 c0 {2,S} {9,S} {25,S} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 *3 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +Me/MecychexOOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u1 p2 c0 {7,S} +9 C u0 p0 c0 {5,S} {10,S} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {9,S} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +Me/MecychexOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 O u1 p2 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {8,S} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py new file mode 100644 index 0000000000..447343ec8a --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py @@ -0,0 +1,90 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Bimolec_Hydroperoxide_Decomposition/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "HOOH + HOOH <=> HOOrad + HOrad + H2O", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.918e6, 'm^3/(mol*s)'), n=0.0, Ea=(121.7, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 393-413 K in cyclohexanol solvent""", + longDesc = +u""" +Experimental rate at 393-413 K in cyclohexanol solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +ET Denisov, VV Kharitonov. Kinet Katal 5:781-786, 1964 +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) + +entry( + index = 2, + label = "Me3COOH + Me3COOH <=> Me3COOrad + Me3COrad + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.096e5, 'm^3/(mol*s)'), n=0.0, Ea=(96.1, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 333-363 K in heptane solvent""", + longDesc = +u""" +Experimental rate at 333-363 K in heptane solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +ET Denisov, TG Denisova. Kinet Catal 34:173-179, 1993 +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) + +entry( + index = 3, + label = "EtMe2COOH + EtMe2COOH <=> EtMe2COOrad + EtMe2COrad + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.31e4, 'm^3/(mol*s)'), n=0.0, Ea=(100.0, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 333-363 K in 2-methylbutane solvent""", + longDesc = +u""" +Experimental rate at 333-363 K in 2-methylbutane solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +TG Degtyareva, VM Solyanikov, ET Denisov. Neftekhimiya 12:854-861, 1972 +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) + +entry( + index = 4, + label = "Me/MecychexOOH + Me/MecychexOOH <=> Me/MecychexOOrad + Me/MecychexOrad + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.512e8, 'm^3/(mol*s)'), n=0.0, Ea=(120, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 333-353 K in benzene solvent""", + longDesc = +u""" +Experimental rate at 333-353 K in benzene solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +AV Tobolsky, RE Mesrobian, Organic Peroxides: Their Chemistry, Decomposition and Role in Polymerization. +New York: Interscience, 1954. +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 0d6db1677a..6da6180960 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -12,6 +12,7 @@ reverse = "ROS_Bond_Dissociation" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -19,7 +20,7 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad", group = """ @@ -29,7 +30,7 @@ ) entry( - index = 2, + index = 1, label = "Birad", group = """ @@ -39,92 +40,7 @@ ) entry( - index = 50, - label = "O_birad", - group = -""" -1 *2 O u2 p2 -""", - kinetics = None, -) - -entry( - index = 51, - label = "S_birad", - group = -""" -1 *2 S u2 p2 -""", - kinetics = None, -) - -entry( - index = 52, - label = "N_R_birad", - group = -""" -1 *2 N u2 p1 -""", - kinetics = None, -) - -entry( - index = 53, - label = "N_birad/H", - group = -""" -1 *2 N u2 p1 {2,S} -2 H u0 p0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "N_birad/C", - group = -""" -1 *2 N u2 p1 {2,S} -2 C ux {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "N_birad/O", - group = -""" -1 *2 N u2 p1 {2,S} -2 O ux {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "N_birad/N", - group = -""" -1 *2 N u2 p1 {2,S} -2 N ux {1,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "N_birad/S", - group = -""" -1 *2 N u2 p1 {2,S} -2 S ux {1,S} -""", - kinetics = None, -) - -entry( - index = 3, + index = 2, label = "H_rad", group = """ @@ -134,7 +50,7 @@ ) entry( - index = 4, + index = 3, label = "Ct_rad", group = """ @@ -145,7 +61,7 @@ ) entry( - index = 5, + index = 4, label = "O_rad", group = """ @@ -156,7 +72,7 @@ ) entry( - index = 6, + index = 5, label = "O_pri_rad", group = """ @@ -167,7 +83,7 @@ ) entry( - index = 7, + index = 6, label = "O_sec_rad", group = """ @@ -178,7 +94,7 @@ ) entry( - index = 8, + index = 7, label = "O_rad/NonDe", group = """ @@ -189,7 +105,7 @@ ) entry( - index = 9, + index = 8, label = "O_rad/OneDe", group = """ @@ -200,7 +116,7 @@ ) entry( - index = 60, + index = 9, label = "S_rad", group = """ @@ -211,7 +127,7 @@ ) entry( - index = 61, + index = 10, label = "S_pri_rad", group = """ @@ -222,7 +138,7 @@ ) entry( - index = 62, + index = 11, label = "S_sec_rad", group = """ @@ -233,7 +149,7 @@ ) entry( - index = 63, + index = 12, label = "S_rad/NonDe", group = """ @@ -244,7 +160,7 @@ ) entry( - index = 64, + index = 13, label = "S_rad/OneDe", group = """ @@ -255,7 +171,7 @@ ) entry( - index = 10, + index = 14, label = "Cd_rad", group = """ @@ -267,7 +183,7 @@ ) entry( - index = 11, + index = 15, label = "Cd_pri_rad", group = """ @@ -279,7 +195,7 @@ ) entry( - index = 12, + index = 16, label = "Cd_sec_rad", group = """ @@ -291,7 +207,7 @@ ) entry( - index = 13, + index = 17, label = "Cd_rad/NonDe", group = """ @@ -303,7 +219,7 @@ ) entry( - index = 14, + index = 18, label = "Cd_rad/OneDe", group = """ @@ -315,7 +231,7 @@ ) entry( - index = 15, + index = 19, label = "Cb_rad", group = """ @@ -327,7 +243,7 @@ ) entry( - index = 16, + index = 20, label = "CO_rad", group = """ @@ -339,7 +255,7 @@ ) entry( - index = 17, + index = 21, label = "CO_pri_rad", group = """ @@ -351,7 +267,7 @@ ) entry( - index = 18, + index = 22, label = "CO_sec_rad", group = """ @@ -363,7 +279,7 @@ ) entry( - index = 19, + index = 23, label = "CO_rad/NonDe", group = """ @@ -375,7 +291,7 @@ ) entry( - index = 20, + index = 24, label = "CO_rad/OneDe", group = """ @@ -387,7 +303,7 @@ ) entry( - index = 16, + index = 25, label = "CS_rad", group = """ @@ -399,7 +315,7 @@ ) entry( - index = 17, + index = 26, label = "CS_pri_rad", group = """ @@ -411,7 +327,7 @@ ) entry( - index = 18, + index = 27, label = "CS_sec_rad", group = """ @@ -423,7 +339,7 @@ ) entry( - index = 19, + index = 28, label = "CS_rad/NonDe", group = """ @@ -435,7 +351,7 @@ ) entry( - index = 20, + index = 29, label = "CS_rad/OneDe", group = """ @@ -447,7 +363,7 @@ ) entry( - index = 21, + index = 30, label = "Cs_rad", group = """ @@ -460,7 +376,7 @@ ) entry( - index = 22, + index = 31, label = "C_methyl", group = """ @@ -473,7 +389,7 @@ ) entry( - index = 23, + index = 32, label = "C_pri_rad", group = """ @@ -486,7 +402,7 @@ ) entry( - index = 24, + index = 33, label = "C_rad/H2/Cs", group = """ @@ -499,7 +415,7 @@ ) entry( - index = 25, + index = 34, label = "C_rad/H2/Cd", group = """ @@ -512,7 +428,7 @@ ) entry( - index = 26, + index = 35, label = "C_rad/H2/Ct", group = """ @@ -525,7 +441,7 @@ ) entry( - index = 27, + index = 36, label = "C_rad/H2/Cb", group = """ @@ -538,7 +454,7 @@ ) entry( - index = 28, + index = 37, label = "C_rad/H2/CO", group = """ @@ -551,7 +467,7 @@ ) entry( - index = 28, + index = 38, label = "C_rad/H2/CS", group = """ @@ -564,7 +480,7 @@ ) entry( - index = 29, + index = 39, label = "C_rad/H2/O", group = """ @@ -577,7 +493,7 @@ ) entry( - index = 29, + index = 40, label = "C_rad/H2/S", group = """ @@ -590,7 +506,7 @@ ) entry( - index = 30, + index = 41, label = "C_sec_rad", group = """ @@ -603,7 +519,7 @@ ) entry( - index = 31, + index = 42, label = "C_rad/H/NonDeC", group = """ @@ -616,7 +532,7 @@ ) entry( - index = 32, + index = 43, label = "C_rad/H/NonDeO", group = """ @@ -629,7 +545,7 @@ ) entry( - index = 33, + index = 44, label = "C_rad/H/CsO", group = """ @@ -642,7 +558,7 @@ ) entry( - index = 34, + index = 45, label = "C_rad/H/O2", group = """ @@ -655,7 +571,7 @@ ) entry( - index = 32, + index = 46, label = "C_rad/H/NonDeS", group = """ @@ -668,7 +584,7 @@ ) entry( - index = 35, + index = 47, label = "C_rad/H/OneDe", group = """ @@ -681,7 +597,7 @@ ) entry( - index = 36, + index = 48, label = "C_rad/H/OneDeC", group = """ @@ -694,7 +610,7 @@ ) entry( - index = 37, + index = 49, label = "C_rad/H/OneDeO", group = """ @@ -707,7 +623,7 @@ ) entry( - index = 37, + index = 50, label = "C_rad/H/OneDeS", group = """ @@ -720,7 +636,7 @@ ) entry( - index = 38, + index = 51, label = "C_rad/H/TwoDe", group = """ @@ -733,7 +649,7 @@ ) entry( - index = 39, + index = 52, label = "C_ter_rad", group = """ @@ -746,7 +662,7 @@ ) entry( - index = 40, + index = 53, label = "C_rad/NonDeC", group = """ @@ -759,7 +675,7 @@ ) entry( - index = 41, + index = 54, label = "C_rad/Cs3", group = """ @@ -772,7 +688,7 @@ ) entry( - index = 42, + index = 55, label = "C_rad/NDMustO", group = """ @@ -785,7 +701,7 @@ ) entry( - index = 43, + index = 56, label = "C_rad/OneDe", group = """ @@ -798,7 +714,7 @@ ) entry( - index = 44, + index = 57, label = "C_rad/Cs2", group = """ @@ -811,7 +727,7 @@ ) entry( - index = 45, + index = 58, label = "C_rad/ODMustO", group = """ @@ -824,7 +740,7 @@ ) entry( - index = 46, + index = 59, label = "C_rad/TwoDe", group = """ @@ -837,7 +753,7 @@ ) entry( - index = 47, + index = 60, label = "C_rad/Cs", group = """ @@ -850,7 +766,7 @@ ) entry( - index = 48, + index = 61, label = "C_rad/TDMustO", group = """ @@ -863,7 +779,7 @@ ) entry( - index = 49, + index = 62, label = "C_rad/ThreeDe", group = """ @@ -875,6 +791,91 @@ kinetics = None, ) +entry( + index = 63, + label = "O_birad", + group = +""" +1 *2 O u2 p2 +""", + kinetics = None, +) + +entry( + index = 64, + label = "S_birad", + group = +""" +1 *2 S u2 p2 +""", + kinetics = None, +) + +entry( + index = 65, + label = "N_R_birad", + group = +""" +1 *2 N u2 p1 +""", + kinetics = None, +) + +entry( + index = 66, + label = "N_birad/H", + group = +""" +1 *2 N u2 p1 {2,S} +2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "N_birad/C", + group = +""" +1 *2 N u2 p1 {2,S} +2 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "N_birad/O", + group = +""" +1 *2 N u2 p1 {2,S} +2 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 69, + label = "N_birad/N", + group = +""" +1 *2 N u2 p1 {2,S} +2 N ux {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "N_birad/S", + group = +""" +1 *2 N u2 p1 {2,S} +2 S ux {1,S} +""", + kinetics = None, +) + tree( """ L1: Y_rad @@ -967,24 +968,23 @@ instances with a different number of lone pairs are forbidden """, ) - + forbidden( - label = "S2_p1", + label = "OS_chain", group = """ -1 *2 S u2 p1 +1 *1 [O,S] u1 p2 {2,S} +2 [O,S] u0 p2 {1,S} {3,S} +3 [O,S] u0 p2 {2,S} {4,S} +4 [O,S] u1 p2 {3,S} """, shortDesc = u"""""", longDesc = u""" -This family is intended to handle -[O] u2 p2, or -[S] u2 p2, or -[NH] u2 p1, -instances with a different number of lone pairs are forbidden +Group added to forbid this family from forming S-O chains """, ) - + forbidden( label = "S2_p0", group = @@ -1003,18 +1003,19 @@ ) forbidden( - label = "OS_chain", + label = "S2_p1", group = """ -1 *1 [O,S] u1 p2 {2,S} -2 [O,S] u0 p2 {1,S} {3,S} -3 [O,S] u0 p2 {2,S} {4,S} -4 [O,S] u1 p2 {3,S} +1 *2 S u2 p1 """, shortDesc = u"""""", longDesc = u""" -Group added to forbid this family from forming S-O chains +This family is intended to handle +[O] u2 p2, or +[S] u2 p2, or +[NH] u2 p1, +instances with a different number of lone pairs are forbidden """, ) diff --git a/input/kinetics/families/Birad_R_Recombination/rules.py b/input/kinetics/families/Birad_R_Recombination/rules.py index 683bca0c2f..ae7e1ade60 100644 --- a/input/kinetics/families/Birad_R_Recombination/rules.py +++ b/input/kinetics/families/Birad_R_Recombination/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -45,6 +45,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) diff --git a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt index bbe44246db..8ccc05e17f 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt @@ -1,46 +1,62 @@ -O -multiplicity 3 -1 *2 O u2 p2 c0 - -S -multiplicity 3 -1 *2 S u2 p2 c0 - NH multiplicity 3 1 *2 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} -HSO -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HSOO +CH3CH2OO multiplicity 2 -1 S u0 p2 c0 {2,S} {4,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *2 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 O u0 p2 c0 {2,S} {4,S} +4 *2 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} NO multiplicity 2 1 *1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} +SNO +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +CH3CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + NO2_p multiplicity 2 1 *1 N u0 p1 c0 {2,D} {3,S} 2 O u0 p2 c0 {1,D} 3 *2 O u1 p2 c0 {1,S} +O +multiplicity 3 +1 *2 O u2 p2 c0 + NO2_r multiplicity 2 1 O u0 p2 c0 {2,D} 2 *1 N u1 p0 c+1 {1,D} {3,S} 3 O u0 p3 c-1 {2,S} +S +multiplicity 3 +1 *2 S u2 p2 c0 + HNNO2 multiplicity 2 1 *2 N u1 p1 c0 {2,S} {3,S} @@ -49,33 +65,3 @@ multiplicity 2 4 O u0 p3 c-1 {3,S} 5 O u0 p2 c0 {3,D} -SNO -multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 *1 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} - -CH3CH2OO -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *1 O u0 p2 c0 {2,S} {4,S} -4 *2 O u1 p2 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -CH3CH2O -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 *1 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - - diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index 627c96e23e..4c7954a172 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -7,13 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "NH + NO2_r <=> HNNO2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+16, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (1226, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -26,10 +30,17 @@ ) entry( - index = 2, + index = 1, label = "S + NO <=> SNO", - degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (800, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+14, 'cm^3/(mol*s)'), + n = 0.24, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (800, 'K'), + ), rank = 1, shortDesc = u"""Training reaction from kinetics library: N-S_interactions""", longDesc = @@ -44,34 +55,21 @@ """, ) -#This is commented out because currently GAV can't estimate the reverse rate -#which results in rates that are many orders of magnitude faster than they should -#be, when this is no longer a problem for these species, this can be uncommented -#entry( -# index = 3, -# label = "HSOO <=> HSO + O", -# degeneracy = 1, -# kinetics = Arrhenius(A=(2.01e+19, 's^-1'), n=-1.07, Ea=(28377, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), -# rank = 2, -# shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", -# longDesc = -#u""" -#T range: 200-2000 K -#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070 -#Table 7 on p. 11333 -#calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory -#Originally a Troe expression was given, only k_inf is taken here -#""", -#) - entry( - index = 4, - label = "NO2_p <=> NO + O", - degeneracy = 1, - kinetics = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin = (1350, 'K'), Tmax = (2100, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + index = 2, + label = "NO2_p <=> NO + O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.98e+14, 's^-1'), + n = 0, + Ea = (71700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (1350, 'K'), + Tmax = (2100, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = u""" T range: 1350-2100 K M. Rohrig, E.L. Petersen, D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1997, 29(7), 483-493, doi: 10.1002/(SICI)1097-4601(1997)29:7<483::AID-KIN2>3.0.CO;2-Q @@ -81,13 +79,20 @@ ) entry( - index = 5, - label = "CH3CH2OO = CH3CH2O + O", - degeneracy = 1, - kinetics = Arrhenius(A=(2.98e15, 's^-1'), n=-0.09, Ea=(61600, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-Q//B3LYP/6-31G(d,p) calculation""", - longDesc = + index = 3, + label = "CH3CH2OO = CH3CH2O + O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.98e+15, 's^-1'), + n = -0.09, + Ea = (61600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-Q//B3LYP/6-31G(d,p) calculation""", + longDesc = u""" From Detailed Kinetics and Thermochemistry of C2H5+O2: Reaction Kinetics of the Chemically-Activated and Stabilized CH3CH2OO Adduct @@ -99,3 +104,4 @@ 6-31G(d,p) level of theory' """, ) + diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index b84e5e7564..76674a9d14 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -11,23 +11,24 @@ reverse = "Ring_Open" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], ['LOSE_RADICAL', '*2', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( - index = 1, + index = 0, label = "Rn", group = "OR{R3, R4, R5, R6, R7, R8}", kinetics = None, ) -boundaryAtoms = ["*1", "*2"] - entry( - index = 2, + index = 1, label = "Y_rad_out", group = """ @@ -37,7 +38,7 @@ ) entry( - index = 3, + index = 2, label = "Ypri_rad_out", group = """ @@ -47,392 +48,392 @@ ) entry( - index = 4, + index = 3, label = "R3", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} 3 *2 R!H u1 {2,[S,D]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R3_SS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} 3 *2 R!H u1 {2,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "R3_SD", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} +2 *3 Cd u0 c0 {1,S} {3,D} 3 *2 R!H u1 {2,D} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "R4", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} 4 *2 R!H u1 {3,[S,D]} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "R4_SSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} 4 *2 R!H u1 {3,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "R4_SSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *4 Cd u0 px c0 {2,S} {4,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *4 Cd u0 c0 {2,S} {4,D} 4 *2 R!H u1 {3,D} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "R4_SDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *4 Cd u0 px c0 {2,D} {4,S} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *4 Cd u0 c0 {2,D} {4,S} 4 *2 R!H u1 {3,S} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "R4_DSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *4 Cd u0 px c0 {2,S} {4,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *4 Cd u0 c0 {2,S} {4,D} 4 *2 R!H u1 {3,D} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "R5", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} 5 *2 R!H u1 {4,[S,D]} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "R5_SSSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} 5 *2 R!H u1 {4,S} """, kinetics = None, ) entry( - index = 14, + index = 13, label = "R5_SSSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *4 Cd u0 px c0 {3,S} {5,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *4 Cd u0 c0 {3,S} {5,D} 5 *2 R!H u1 {4,D} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "R5_SSDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *4 Cd u0 px c0 {3,D} {5,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *4 Cd u0 c0 {3,D} {5,S} 5 *2 R!H u1 {4,S} """, kinetics = None, ) entry( - index = 16, + index = 15, label = "R5_SDSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *5 Cd u0 px c0 {2,D} {4,S} -4 *4 Cd u0 px c0 {3,S} {5,D} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *5 Cd u0 c0 {2,D} {4,S} +4 *4 Cd u0 c0 {3,S} {5,D} 5 *2 R!H u1 {4,D} """, kinetics = None, ) entry( - index = 17, + index = 16, label = "R5_DSSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *4 Cd u0 px c0 {3,S} {5,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *4 Cd u0 c0 {3,S} {5,D} 5 *2 R!H u1 {4,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "R6", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} -5 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {4,[S,D]} {6,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} +5 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} 6 *2 R!H u1 {5,[S,D]} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "R6_SSSSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {4,S} {6,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 20, + index = 19, label = "R6_SSSSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 21, + index = 20, label = "R6_SSSDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 Cd u0 px c0 {3,S} {5,D} -5 *4 Cd u0 px c0 {4,D} {6,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 Cd u0 c0 {3,S} {5,D} +5 *4 Cd u0 c0 {4,D} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "R6_SSDSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *6 Cd u0 px c0 {3,D} {5,S} -5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {4,S} {6,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *6 Cd u0 c0 {3,D} {5,S} +5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 23, + index = 22, label = "R6_SSDSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *6 Cd u0 px c0 {3,D} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *6 Cd u0 c0 {3,D} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 24, + index = 23, label = "R6_SDSDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *5 Cd u0 px c0 {2,D} {4,S} -4 *6 Cd u0 px c0 {3,S} {5,D} -5 *4 Cd u0 px c0 {4,D} {6,S} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *5 Cd u0 c0 {2,D} {4,S} +4 *6 Cd u0 c0 {3,S} {5,D} +5 *4 Cd u0 c0 {4,D} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 25, + index = 24, label = "R6_SDSSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *5 Cd u0 px c0 {2,D} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *5 Cd u0 c0 {2,D} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 26, + index = 25, label = "R6_DSSSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "R6_DSDSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *6 Cd u0 px c0 {3,D} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *6 Cd u0 c0 {3,D} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "R7", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} -5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {4,[S,D]} {6,[S,D]} -6 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {5,[S,D]} {7,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} +6 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {5,[S,D]} {7,[S,D]} 7 *2 R!H u1 {6,[S,D]} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "R8", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} -5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {4,[S,D]} {6,[S,D]} -6 *8 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {5,[S,D]} {7,[S,D]} -7 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {6,[S,D]} {8,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} +6 *8 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {5,[S,D]} {7,[S,D]} +7 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {6,[S,D]} {8,[S,D]} 8 *2 R!H u1 {7,[S,D]} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "R8_SSSSSSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *7 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {4,S} {6,S} -6 *8 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {5,S} {7,S} -7 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {6,S} {8,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *7 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} +6 *8 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {5,S} {7,S} +7 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {6,S} {8,S} 8 *2 R!H u1 {7,S} """, kinetics = None, ) entry( - index = 82, + index = 30, label = "O_rad", group = """ @@ -442,7 +443,7 @@ ) entry( - index = 83, + index = 31, label = "S_rad", group = """ @@ -452,7 +453,7 @@ ) entry( - index = 34, + index = 32, label = "Cdsingle_rad_out", group = """ @@ -463,40 +464,40 @@ ) entry( - index = 35, - label = "CdsingleH_rad_out", + index = 33, + label = "CdsingleDe_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 H u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 34, label = "CdsingleND_rad_out", group = """ -1 *1 Cd u1 {2,S} +1 *1 Cd u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "CdsingleDe_rad_out", + index = 35, + label = "CdsingleH_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cd u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 36, label = "C_rad_out_single", group = """ @@ -508,79 +509,7 @@ ) entry( - index = 39, - label = "C_rad_out_2H", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "C_rad_out_1H", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "C_rad_out_H/NonDeC", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "C_rad_out_H/NonDeO", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "C_rad_out_H/NonDeS", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 S u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "C_rad_out_H/OneDe", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 45, + index = 37, label = "C_rad_out_noH", group = """ @@ -592,11 +521,11 @@ ) entry( - index = 46, + index = 38, label = "C_rad_out_NonDe", group = """ -1 *1 C u1 {2,S} {3,S} +1 *1 C u1 {2,S} {3,S} 2 [Cs,O2s,S2s] u0 {1,S} 3 [Cs,O2s,S2s] u0 {1,S} """, @@ -604,7 +533,7 @@ ) entry( - index = 47, + index = 39, label = "C_rad_out_Cs2", group = """ @@ -616,11 +545,11 @@ ) entry( - index = 48, + index = 40, label = "C_rad_out_NDMustO", group = """ -1 *1 C u1 {2,S} {3,S} +1 *1 C u1 {2,S} {3,S} 2 O2s u0 {1,S} 3 [Cs,O2s] u0 {1,S} """, @@ -628,7 +557,7 @@ ) entry( - index = 49, + index = 41, label = "C_rad_out_NDMustS", group = """ @@ -640,19 +569,19 @@ ) entry( - index = 50, + index = 42, label = "C_rad_out_OneDe", group = """ 1 *1 C u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O2s,S2s] u0 {1,S} +3 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 51, + index = 43, label = "C_rad_out_OneDe/Cs", group = """ @@ -664,7 +593,7 @@ ) entry( - index = 52, + index = 44, label = "C_rad_out_OneDe/O", group = """ @@ -676,7 +605,7 @@ ) entry( - index = 53, + index = 45, label = "C_rad_out_OneDe/S", group = """ @@ -688,7 +617,7 @@ ) entry( - index = 54, + index = 46, label = "C_rad_out_TwoDe", group = """ @@ -700,155 +629,155 @@ ) entry( - index = 55, - label = "Opri_rad", + index = 47, + label = "C_rad_out_1H", group = """ -1 *2 O2s u1 +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 56, - label = "Spri_rad", + index = 48, + label = "C_rad_out_H/NonDeC", group = """ -1 *2 S2s u1 +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 61, - label = "Cdsinglepri_rad_out", + index = 49, + label = "C_rad_out_H/NonDeO", group = """ -1 *2 Cd u1 {2,S} -2 R u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 62, - label = "CdsinglepriH_rad_out", + index = 50, + label = "C_rad_out_H/NonDeS", group = """ -1 *2 Cd u1 {2,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 S u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "CdsinglepriND_rad_out", + index = 51, + label = "C_rad_out_H/OneDe", group = """ -1 *2 Cd u1 {2,S} -2 [Cs,O2s,S2s] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "CdsinglepriDe_rad_out", + index = 52, + label = "C_rad_out_2H", group = """ -1 *2 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "Cpri_rad_out_single", + index = 53, + label = "Opri_rad", group = """ -1 *2 C u1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} +1 *2 O2s u1 """, kinetics = None, ) entry( - index = 66, - label = "Cpri_rad_out_2H", + index = 54, + label = "Spri_rad", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *2 S2s u1 """, kinetics = None, ) entry( - index = 67, - label = "Cpri_rad_out_1H", + index = 55, + label = "Cdsinglepri_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} +1 *2 Cd u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "Cpri_rad_out_H/NonDeC", + index = 56, + label = "CdsinglepriH_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} +1 *2 Cd u1 {2,S} 2 H u0 {1,S} -3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "Cpri_rad_out_H/NonDeO", + index = 57, + label = "CdsinglepriND_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +1 *2 Cd u1 {2,S} +2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "Cpri_rad_out_H/NonDeS", + index = 58, + label = "CdsinglepriDe_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 S2s u0 {1,S} +1 *2 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "Cpri_rad_out_H/OneDe", + index = 59, + label = "Cpri_rad_out_single", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 72, + index = 60, label = "Cpri_rad_out_noH", group = """ @@ -860,7 +789,7 @@ ) entry( - index = 73, + index = 61, label = "Cpri_rad_out_NonDe", group = """ @@ -872,7 +801,7 @@ ) entry( - index = 74, + index = 62, label = "Cpri_rad_out_Cs2", group = """ @@ -884,11 +813,11 @@ ) entry( - index = 75, + index = 63, label = "Cpri_rad_out_NDMustO", group = """ -1 *2 C u1 {2,S} {3,S} +1 *2 C u1 {2,S} {3,S} 2 O2s u0 {1,S} 3 [Cs,O2s] u0 {1,S} """, @@ -896,7 +825,7 @@ ) entry( - index = 76, + index = 64, label = "Cpri_rad_out_NDMustS", group = """ @@ -908,19 +837,19 @@ ) entry( - index = 77, + index = 65, label = "Cpri_rad_out_OneDe", group = """ 1 *2 C u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O2s,S2s] u0 {1,S} +3 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 78, + index = 66, label = "Cpri_rad_out_OneDe/Cs", group = """ @@ -932,19 +861,19 @@ ) entry( - index = 79, + index = 67, label = "Cpri_rad_out_OneDe/O", group = """ 1 *2 C u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 80, + index = 68, label = "Cpri_rad_out_OneDe/S", group = """ @@ -956,7 +885,7 @@ ) entry( - index = 81, + index = 69, label = "Cpri_rad_out_TwoDe", group = """ @@ -967,6 +896,78 @@ kinetics = None, ) +entry( + index = 70, + label = "Cpri_rad_out_1H", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 71, + label = "Cpri_rad_out_H/NonDeC", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "Cpri_rad_out_H/NonDeO", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Cpri_rad_out_H/NonDeS", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 S2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Cpri_rad_out_H/OneDe", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Cpri_rad_out_2H", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: Rn diff --git a/input/kinetics/families/Birad_recombination/rules.py b/input/kinetics/families/Birad_recombination/rules.py index 9d97da0bde..696a1f877c 100644 --- a/input/kinetics/families/Birad_recombination/rules.py +++ b/input/kinetics/families/Birad_recombination/rules.py @@ -32,7 +32,7 @@ Tmin = (550, 'K'), Tmax = (650, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""[186] Benson et al.""", longDesc = u""" @@ -60,7 +60,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[x] Sirjean et al.""", longDesc = u""" @@ -85,7 +85,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[x] Sirjean et al.""", longDesc = u""" @@ -112,7 +112,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[x] Sirjean et al.""", ) @@ -127,7 +127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A.G. Vandeputte""", ) diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py index 77955faaba..3e85633cdb 100644 --- a/input/kinetics/families/CO_Disproportionation/groups.py +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -18,6 +18,7 @@ reverse = "CO_Addition" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*3', 1, '*4'], @@ -29,23 +30,35 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad_birad_trirad_quadrad", - group ="OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + kinetics = None, +) + +entry( + index = 1, + label = "HCO_HCS", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 [O,S2d] u0 p2 c0 {1,D} +""", kinetics = None, ) entry( index = 2, label = "Y_1centerquadrad", - group ="OR{C_quintet, C_triplet}", + group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( index = 3, label = "C_quintet", - group = + group = """ 1 *1 C u4 p0 """, @@ -55,7 +68,7 @@ entry( index = 4, label = "C_triplet", - group = + group = """ 1 *1 C u2 p1 """, @@ -65,14 +78,14 @@ entry( index = 5, label = "Y_1centertrirad", - group ="OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, ) entry( index = 6, label = "N_atom_quartet", - group = + group = """ 1 *1 N u3 p1 """, @@ -82,7 +95,7 @@ entry( index = 7, label = "N_atom_doublet", - group = + group = """ 1 *1 N u1 p2 """, @@ -92,7 +105,7 @@ entry( index = 8, label = "CH_quartet", - group = + group = """ 1 *1 C u3 p0 {2,S} 2 H u0 p0 {1,S} @@ -103,7 +116,7 @@ entry( index = 9, label = "CH_doublet", - group = + group = """ 1 *1 C u1 p1 {2,S} 2 H u0 {1,S} @@ -114,14 +127,14 @@ entry( index = 10, label = "Y_2centerbirad", - group ="OR{O2b, C2b, S2b}", + group = "OR{O2b, C2b, S2b}", kinetics = None, ) entry( index = 11, label = "O2b", - group = + group = """ 1 *1 O u1 {2,S} 2 O u1 {1,S} @@ -132,7 +145,7 @@ entry( index = 12, label = "C2b", - group = + group = """ 1 *1 C u1 {2,T} 2 C u1 {1,T} @@ -143,7 +156,7 @@ entry( index = 13, label = "S2b", - group = + group = """ 1 *1 S u1 {2,S} 2 S u1 {1,S} @@ -154,7 +167,7 @@ entry( index = 14, label = "Y_1centerbirad", - group = + group = """ 1 *1 R!H u2 """, @@ -164,9 +177,9 @@ entry( index = 15, label = "CO_birad_triplet", - group = + group = """ -1 *1 C u2 {2,D} +1 *1 C u2 {2,D} 2 O2d u0 {1,D} """, kinetics = None, @@ -175,7 +188,7 @@ entry( index = 16, label = "O_atom_triplet", - group = + group = """ 1 *1 O u2 """, @@ -183,9 +196,9 @@ ) entry( - index = 505, + index = 17, label = "CS_birad_triplet", - group = + group = """ 1 *1 C u2 {2,D} 2 S2d u0 {1,D} @@ -194,9 +207,9 @@ ) entry( - index = 506, + index = 18, label = "S_atom_triplet", - group = + group = """ 1 *1 S2s u2 p2 """, @@ -204,9 +217,9 @@ ) entry( - index = 17, + index = 19, label = "CH2_triplet", - group = + group = """ 1 *1 C u2 {2,S} {3,S} 2 H u0 {1,S} @@ -216,9 +229,9 @@ ) entry( - index = 18, + index = 20, label = "NH_triplet", - group = + group = """ 1 *1 N3s u2 {2,S} 2 H u0 {1,S} @@ -227,9 +240,9 @@ ) entry( - index = 19, + index = 21, label = "Y_rad", - group = + group = """ 1 *1 R u1 """, @@ -237,9 +250,9 @@ ) entry( - index = 20, + index = 22, label = "H_rad", - group = + group = """ 1 *1 H u1 """, @@ -247,9 +260,9 @@ ) entry( - index = 21, + index = 23, label = "Ct_rad", - group = + group = """ 1 *1 Ct u1 {2,T} 2 R!H u0 {1,T} @@ -258,9 +271,9 @@ ) entry( - index = 22, + index = 24, label = "Ct_rad/Ct", - group = + group = """ 1 *1 Ct u1 {2,T} 2 Ct u0 {1,T} @@ -269,20 +282,20 @@ ) entry( - index = 23, + index = 25, label = "Ct_rad/Nt", - group = + group = """ -1 *1 Ct u1 {2,T} +1 *1 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 24, + index = 26, label = "O_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 R u0 {1,S} @@ -291,9 +304,9 @@ ) entry( - index = 25, + index = 27, label = "O_pri_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 H u0 {1,S} @@ -302,9 +315,9 @@ ) entry( - index = 26, + index = 28, label = "O_sec_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 R!H u0 {1,S} @@ -313,9 +326,9 @@ ) entry( - index = 27, + index = 29, label = "O_rad/NonDeC", - group = + group = """ 1 *1 O u1 {2,S} 2 Cs u0 {1,S} @@ -324,9 +337,9 @@ ) entry( - index = 28, + index = 30, label = "O_rad/NonDeO", - group = + group = """ 1 *1 O u1 {2,S} 2 O u0 {1,S} @@ -335,9 +348,9 @@ ) entry( - index = 29, + index = 31, label = "O_rad/NonDeN", - group = + group = """ 1 *1 O u1 {2,S} 2 N3s u0 {1,S} @@ -346,20 +359,20 @@ ) entry( - index = 30, + index = 32, label = "O_rad/OneDe", - group = + group = """ -1 *1 O u1 {2,S} +1 *1 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 31, + index = 33, label = "S_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 R u0 {1,S} @@ -368,9 +381,9 @@ ) entry( - index = 32, + index = 34, label = "S_pri_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 H u0 {1,S} @@ -379,9 +392,9 @@ ) entry( - index = 33, + index = 35, label = "S_sec_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 R!H u0 {1,S} @@ -390,9 +403,9 @@ ) entry( - index = 34, + index = 36, label = "S_rad/NonDeC", - group = + group = """ 1 *1 S u1 {2,S} 2 Cs u0 {1,S} @@ -401,9 +414,9 @@ ) entry( - index = 35, + index = 37, label = "S_rad/NonDeS", - group = + group = """ 1 *1 S u1 {2,S} 2 S u0 {1,S} @@ -412,20 +425,20 @@ ) entry( - index = 36, + index = 38, label = "S_rad/OneDe", - group = + group = """ -1 *1 S u1 {2,S} +1 *1 S u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 37, + index = 39, label = "Cd_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -435,9 +448,9 @@ ) entry( - index = 38, + index = 40, label = "Cd_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -447,9 +460,9 @@ ) entry( - index = 39, + index = 41, label = "Cd_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -459,9 +472,9 @@ ) entry( - index = 40, + index = 42, label = "Cd_rad/NonDeC", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -471,9 +484,9 @@ ) entry( - index = 41, + index = 43, label = "Cd_rad/NonDeN", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -483,9 +496,9 @@ ) entry( - index = 42, + index = 44, label = "Cd_rad/NonDeO", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -495,9 +508,9 @@ ) entry( - index = 42, + index = 45, label = "Cd_rad/NonDeS", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -507,9 +520,9 @@ ) entry( - index = 43, + index = 46, label = "Cd_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -519,9 +532,9 @@ ) entry( - index = 44, + index = 47, label = "Cb_rad", - group = + group = """ 1 *1 Cb u1 {2,B} {3,B} 2 [Cb,Cbf] u0 {1,B} @@ -531,9 +544,9 @@ ) entry( - index = 45, + index = 48, label = "CO_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -543,9 +556,9 @@ ) entry( - index = 46, + index = 49, label = "CO_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -555,9 +568,9 @@ ) entry( - index = 47, + index = 50, label = "CO_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -567,9 +580,9 @@ ) entry( - index = 48, + index = 51, label = "CO_rad/NonDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -579,9 +592,9 @@ ) entry( - index = 49, + index = 52, label = "CO_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -591,9 +604,9 @@ ) entry( - index = 510, + index = 53, label = "CS_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -603,9 +616,9 @@ ) entry( - index = 511, + index = 54, label = "CS_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -615,9 +628,9 @@ ) entry( - index = 512, + index = 55, label = "CS_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -627,9 +640,9 @@ ) entry( - index = 513, + index = 56, label = "CS_rad/NonDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -639,9 +652,9 @@ ) entry( - index = 514, + index = 57, label = "CS_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -651,9 +664,9 @@ ) entry( - index = 50, + index = 58, label = "Cs_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 R u0 {1,S} @@ -664,9 +677,9 @@ ) entry( - index = 51, + index = 59, label = "C_methyl", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -677,9 +690,9 @@ ) entry( - index = 52, + index = 60, label = "C_pri_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -690,9 +703,9 @@ ) entry( - index = 53, + index = 61, label = "C_rad/H2/Cs", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -703,9 +716,9 @@ ) entry( - index = 54, + index = 62, label = "C_rad/H2/Cd", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -716,9 +729,9 @@ ) entry( - index = 55, + index = 63, label = "C_rad/H2/Ct", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -729,9 +742,9 @@ ) entry( - index = 56, + index = 64, label = "C_rad/H2/Cb", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -742,9 +755,9 @@ ) entry( - index = 57, + index = 65, label = "C_rad/H2/CO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -755,9 +768,9 @@ ) entry( - index = 58, + index = 66, label = "C_rad/H2/O", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -768,9 +781,9 @@ ) entry( - index = 520, + index = 67, label = "C_rad/H2/CS", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -781,9 +794,9 @@ ) entry( - index = 521, + index = 68, label = "C_rad/H2/S", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -794,9 +807,9 @@ ) entry( - index = 59, + index = 69, label = "C_rad/H2/N", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -807,9 +820,9 @@ ) entry( - index = 60, + index = 70, label = "C_sec_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -820,9 +833,9 @@ ) entry( - index = 61, + index = 71, label = "C_rad/H/NonDeC", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -833,22 +846,22 @@ ) entry( - index = 62, + index = 72, label = "C_rad/H/NonDeO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} 4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 63, + index = 73, label = "C_rad/H/CsO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -859,9 +872,9 @@ ) entry( - index = 64, + index = 74, label = "C_rad/H/O2", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -872,9 +885,9 @@ ) entry( - index = 65, + index = 75, label = "C_rad/H/NonDeN", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -885,9 +898,9 @@ ) entry( - index = 66, + index = 76, label = "C_rad/H/NonDeS", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -898,9 +911,9 @@ ) entry( - index = 67, + index = 77, label = "C_rad/H/CsS", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -911,9 +924,9 @@ ) entry( - index = 68, + index = 78, label = "C_rad/H/S2", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -924,9 +937,9 @@ ) entry( - index = 530, + index = 79, label = "C_rad/H/SO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -937,64 +950,64 @@ ) entry( - index = 69, + index = 80, label = "C_rad/H/OneDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) entry( - index = 70, + index = 81, label = "C_rad/H/OneDeC", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 71, + index = 82, label = "C_rad/H/OneDeO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 72, + index = 83, label = "C_rad/H/OneDeN", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 N u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 73, + index = 84, label = "C_rad/H/TwoDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1002,9 +1015,9 @@ ) entry( - index = 74, + index = 85, label = "C_ter_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} @@ -1015,9 +1028,9 @@ ) entry( - index = 75, + index = 86, label = "C_rad/NonDeC", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cs,O,S] u0 {1,S} @@ -1028,9 +1041,9 @@ ) entry( - index = 76, + index = 87, label = "C_rad/Cs3", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -1041,9 +1054,9 @@ ) entry( - index = 77, + index = 88, label = "C_rad/NDMustO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -1054,89 +1067,89 @@ ) entry( - index = 78, + index = 89, label = "C_rad/OneDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 79, + index = 90, label = "C_rad/Cs2", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 80, + index = 91, label = "C_rad/ODMustO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 81, + index = 92, label = "C_rad/TwoDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 82, + index = 93, label = "C_rad/Cs", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 83, + index = 94, label = "C_rad/TDMustO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 84, + index = 95, label = "C_rad/ThreeDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -1145,9 +1158,9 @@ ) entry( - index = 85, + index = 96, label = "N3_rad", - group = + group = """ 1 *1 [N3s,N3d] u1 """, @@ -1155,9 +1168,9 @@ ) entry( - index = 86, + index = 97, label = "N3s_rad", - group = + group = """ 1 *1 N3s u1 """, @@ -1165,9 +1178,9 @@ ) entry( - index = 87, + index = 98, label = "NH2_rad", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -1177,9 +1190,9 @@ ) entry( - index = 88, + index = 99, label = "N3s_rad_pri", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 R!H u0 {1,S} @@ -1189,21 +1202,21 @@ ) entry( - index = 89, + index = 100, label = "N3s_rad/H/NonDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 90, + index = 101, label = "N3s_rad/H/NonDeC", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} @@ -1213,21 +1226,21 @@ ) entry( - index = 91, + index = 102, label = "N3s_rad/H/NonDeO", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 92, + index = 103, label = "N3s_rad/H/NonDeN", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 N3s u0 {1,S} @@ -1237,21 +1250,21 @@ ) entry( - index = 93, + index = 104, label = "N3s_rad/H/OneDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 94, + index = 105, label = "N3s_rad_sec", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 R!H u0 {1,S} @@ -1261,11 +1274,11 @@ ) entry( - index = 95, + index = 106, label = "N3s_rad/NonDe2", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s] u0 {1,S} 3 [Cs,N3s,O2s] u0 {1,S} """, @@ -1273,23 +1286,23 @@ ) entry( - index = 96, + index = 107, label = "N3s_rad/OneDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 [Cs,N3s,O2s] u0 {1,S} +3 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 97, + index = 108, label = "N3s_rad/TwoDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} """, @@ -1297,9 +1310,9 @@ ) entry( - index = 98, + index = 109, label = "N3d_rad", - group = + group = """ 1 *1 N3d u1 """, @@ -1307,9 +1320,9 @@ ) entry( - index = 99, + index = 110, label = "N3d_rad/C", - group = + group = """ 1 *1 N3d u1 {2,D} 2 C u0 {1,D} @@ -1318,20 +1331,20 @@ ) entry( - index = 100, + index = 111, label = "N3d_rad/O", - group = + group = """ 1 *1 N3d u1 {2,D} -2 O2d u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 101, + index = 112, label = "N3d_rad/N", - group = + group = """ 1 *1 N3d u1 {2,D} 2 N u0 {1,D} @@ -1340,9 +1353,9 @@ ) entry( - index = 540, + index = 113, label = "N3d_rad/S", - group = + group = """ 1 *1 N3d u1 {2,D} 2 S2d u0 {1,D} @@ -1351,9 +1364,9 @@ ) entry( - index = 102, + index = 114, label = "N5_rad", - group = + group = """ 1 *1 [N5sc,N5dc,N5t,N5tc,N5b] u1 """, @@ -1361,9 +1374,9 @@ ) entry( - index = 103, + index = 115, label = "N5s_rad", - group = + group = """ 1 *1 N5sc u1 p0 """, @@ -1371,44 +1384,32 @@ ) entry( - index = 104, + index = 116, label = "N5dc_rad", - group = + group = """ -1 *1 N5dc u1 p0 c+1 {2,D} {3,S} -2 R!H u0 px c0 {1,D} -3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 px c-1 {1,S} +1 *1 N5dc u1 p0 c+1 {2,D} {3,S} +2 R!H u0 c0 {1,D} +3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} """, kinetics = None, ) entry( - index = 105, + index = 117, label = "N5t_rad", - group = -""" -1 *1 N5tc u1 p0 cx {2,T} -2 R!H ux px cx {1,T} -""", - kinetics = None, -) - -entry( - index = 501, - label = "HCO_HCS", - group = + group = """ -1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 [O,S2d] u0 p2 c0 {1,D} +1 *1 N5tc u1 p0 {2,T} +2 R!H ux {1,T} """, kinetics = None, ) entry( - index = 502, + index = 118, label = "HCO", - group = + group = """ 1 *3 C u1 p0 c0 {2,S} {3,D} 2 *4 H u0 p0 c0 {1,S} @@ -1418,9 +1419,9 @@ ) entry( - index = 503, + index = 119, label = "HCS", - group = + group = """ 1 *3 C u1 p0 c0 {2,S} {3,D} 2 *4 H u0 p0 c0 {1,S} @@ -1505,9 +1506,6 @@ L5: C_rad/H/NonDeO L6: C_rad/H/CsO L6: C_rad/H/O2 - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 L5: C_rad/H/NonDeN L5: C_rad/H/NonDeS L6: C_rad/H/CsS @@ -1559,7 +1557,7 @@ forbidden( label = "O2d", - group = + group = """ 1 *2 O u0 {2,D} 2 *3 O u0 {1,D} @@ -1573,7 +1571,7 @@ forbidden( label = "OS_XH_birad_singlet", - group = + group = """ 1 *3 [O,S] u0 p3 {2,[S,D,T]} 2 *2 R!H ux {1,[S,D,T]} {3,S} @@ -1588,7 +1586,7 @@ forbidden( label = "O_Orad", - group = + group = """ 1 *2 O u0 {2,S} {3,S} 2 *3 O u1 {1,S} @@ -1602,12 +1600,12 @@ ) forbidden( - label = "XH_birad_singlet", - group = + label = "XH_N_birad_singlet", + group = """ -1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H ux {1,[S,D]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -1617,12 +1615,12 @@ ) forbidden( - label = "XH_quadrad_singlet", - group = + label = "XH_birad_singlet", + group = """ -1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -1632,12 +1630,12 @@ ) forbidden( - label = "XH_N_birad_singlet", - group = + label = "XH_quadrad_singlet", + group = """ -1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/CO_Disproportionation/rules.py b/input/kinetics/families/CO_Disproportionation/rules.py index 14bf5936e7..6852fc3342 100644 --- a/input/kinetics/families/CO_Disproportionation/rules.py +++ b/input/kinetics/families/CO_Disproportionation/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 485, label = "Y_rad_birad_trirad_quadrad;HCO_HCS", diff --git a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt index eb1c8df13e..f62aa01965 100644 --- a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt @@ -1,31 +1,54 @@ -HCO +HNO +1 *1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} + +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OH multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 O u0 p2 c0 {1,D} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -CO -1 *3 C u0 p1 c-1 {2,T} -2 *2 O u0 p1 c+1 {1,T} +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} -H +NO2 multiplicity 2 -1 *1 H u1 p0 c0 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 *1 O u1 p2 c0 {2,S} -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} NO multiplicity 2 1 *1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -HNO -1 *1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *4 H u0 p0 c0 {1,S} - CH3 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -33,6 +56,12 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + CH4 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} @@ -40,35 +69,43 @@ CH4 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -NO2 -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 *1 O u1 p2 c0 {2,S} - +CO +1 *3 C u0 p1 c-1 {2,T} +2 *2 O u0 p1 c+1 {1,T} -HONO -1 O u0 p2 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 *1 O u0 p2 c0 {2,S} {4,S} -4 *4 H u0 p0 c0 {3,S} +H +multiplicity 2 +1 *1 H u1 p0 c0 O multiplicity 3 1 *1 O u2 p2 c0 -OH +HCO_Y multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *4 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} -C2H3 +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C2H4 1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} @@ -78,6 +115,20 @@ C2H4 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HCO +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} + nC3H7 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -91,6 +142,21 @@ multiplicity 2 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} +OH +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HONO +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 *1 O u0 p2 c0 {2,S} {4,S} +4 *4 H u0 p0 c0 {3,S} + C3H8_n 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} @@ -104,19 +170,6 @@ C3H8_n 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -iC3H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - C3H8_i 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} @@ -130,42 +183,16 @@ C3H8_i 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -O2 -multiplicity 3 -1 *1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -HO2 -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *4 H u0 p0 c0 {2,S} - -HCO_Y -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *4 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH3O +iC3H7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3OH -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *4 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/CO_Disproportionation/training/reactions.py b/input/kinetics/families/CO_Disproportionation/training/reactions.py index a1921a1063..9ef5d13e43 100644 --- a/input/kinetics/families/CO_Disproportionation/training/reactions.py +++ b/input/kinetics/families/CO_Disproportionation/training/reactions.py @@ -7,11 +7,18 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "HCO + H <=> CO + H2", - kinetics=Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -25,10 +32,11 @@ ) entry( - index = 2, + index = 1, label = "HCO + O <=> CO + OH", - kinetics=Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""FFCM-1""", longDesc = u""" @@ -37,9 +45,10 @@ ) entry( - index = 3, + index = 2, label = "HCO + O2 <=> CO + HO2", - kinetics=Arrhenius(A=(5.12e+13,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(1690, 'cal/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -52,9 +61,17 @@ ) entry( - index = 4, + index = 3, label = "HCO + CH3 <=> CO + CH4", - kinetics=Arrhenius(A=(4.0e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (1004, 'K'), + Tmax = (1006, 'K'), + ), rank = 1, shortDesc = u"""Shock Tube""", longDesc = @@ -68,9 +85,15 @@ ) entry( - index = 5, + index = 4, label = "HCO + CH3O <=> CO + CH3OH", - kinetics=Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -83,9 +106,15 @@ ) entry( - index = 6, + index = 5, label = "HCO + HCO_Y <=> CO + CH2O", - kinetics=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+13, 'cm^3/(mol*s)', '+|-', 9e+12), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -98,10 +127,11 @@ ) entry( - index = 7, + index = 6, label = "HCO + C2H3 <=> CO + C2H4", - kinetics=Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.033e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""JetSurF2.0""", longDesc = u""" @@ -110,10 +140,11 @@ ) entry( - index = 8, + index = 7, label = "HCO + nC3H7 <=> CO + C3H8_n", - kinetics=Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""JetSurF2.0""", longDesc = u""" @@ -122,10 +153,11 @@ ) entry( - index = 9, + index = 8, label = "HCO + iC3H7 <=> CO + C3H8_i", - kinetics=Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""JetSurF2.0""", longDesc = u""" @@ -134,9 +166,17 @@ ) entry( - index = 10, + index = 9, label = "HCO + NO <=> CO + HNO", - kinetics=Arrhenius(A=(7.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), rank = 1, shortDesc = u"""Shock Tube""", longDesc = @@ -153,9 +193,17 @@ ) entry( - index = 11, + index = 10, label = "HCO + NO2 <=> CO + HONO", - kinetics=Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(2355,'cal/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+23, 'cm^3/(mol*s)'), + n = -3.29, + Ea = (2355, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (1140, 'K'), + Tmax = (1650, 'K'), + ), rank = 1, shortDesc = u"""Shock Tube""", longDesc = @@ -167,3 +215,21 @@ """, ) +entry( + index = 11, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.10183""", +) + +entry( + index = 12, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/j100296a057""", +) + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py index bf79975ec6..71989c890a 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py @@ -2,9 +2,7 @@ # encoding: utf-8 name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ - u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ - u"cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone (C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene cyclohexane product" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: @@ -16,6 +14,7 @@ reverse = "Concerted_Retro_Intra_Diels_alder_monocyclic_singlet_carbene_disproportionation" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -32,16 +31,16 @@ boundaryAtoms = ["*1", "*7"] entry( - index = 1, + index = 0, label = "1_3_hexadien_5_yne", - group = 'OR{linear_1_3_hexadien_5_yne}', + group = "OR{linear_1_3_hexadien_5_yne}", kinetics = None, ) entry( - index = 2, + index = 1, label = "linear_1_3_hexadien_5_yne", - group = + group = """ 1 *3 Cd u0 {2,S} {3,D} {8,S} 2 *2 Cd u0 {1,S} {4,D} {7,S} @@ -49,12 +48,12 @@ 4 *1 Cd u0 {2,D} {11,S} {12,S} 5 *5 Ct u0 {3,S} {6,T} 6 *6 Ct u0 p0 {5,T} {10,S} -7 R u0 {2,S} -8 R u0 {1,S} -9 R u0 {3,S} -10 *7 H u0 {6,S} -11 R u0 {4,S} -12 R u0 {4,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 *7 H u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py index 7478362e4c..18d318cb94 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py @@ -2,13 +2,10 @@ # encoding: utf-8 name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ - u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ - u"cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone (C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene cyclohexane product" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799. """ - diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py index 12a7515540..631729066e 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py @@ -7,13 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.65505e+13, 's^-1'), n=-0.215087, Ea=(217.397, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.65505e+13, 's^-1'), + n = -0.215087, + Ea = (217.397, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index d9c908a33c..a40895bd01 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -11,6 +11,7 @@ reverse = "OH+CyclicEther_Form_Alkyl-hydroperoxyl" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnOO", group = "OR{R2OO, R3OO, R4OO, R5OO}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_intra", group = """ @@ -37,13 +38,24 @@ kinetics = None, ) +entry( + index = 2, + label = "OO_intra", + group = +""" +1 *2 O2s u0 {2,S} +2 *3 [O2s,S] ux {1,S} +""", + kinetics = None, +) + entry( index = 3, label = "R2OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,S} 3 *2 O2s u0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, @@ -51,14 +63,14 @@ ) entry( - index = 5, + index = 4, label = "R2OO_S", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} -3 *2 O2s u0 {2,S} {4,S} -4 *3 [O2s,S] ux {3,S} +3 *2 O2s u0 {2,S} {4,S} +4 *3 [O2s,S] ux {3,S} """, kinetics = None, ) @@ -68,8 +80,8 @@ label = "R2OO_SCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} 3 *2 O2s u0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, @@ -81,8 +93,8 @@ label = "R2OO_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} 3 *2 O2s u0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, @@ -90,13 +102,13 @@ ) entry( - index = 14, + index = 7, label = "R3OO", - group = + group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *5 R!H u0 {2,[S,D]} {4,S} 4 *2 O2s u0 {3,S} {5,S} 5 *3 [O2s,S] ux {4,S} """, @@ -104,70 +116,70 @@ ) entry( - index = 17, + index = 8, label = "R3OO_SS", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 13, + index = 9, label = "R3OO_SSCO", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 CO u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 14, + index = 10, label = "R3OO_SD", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 15, + index = 11, label = "R3OO_DS", group = """ 1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 26, + index = 12, label = "R4OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *5 R!H u0 {3,[S,D]} {5,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *6 R!H u0 {2,[S,D]} {4,[S,D]} +4 *5 R!H u0 {3,[S,D]} {5,S} 5 *2 O2s u0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, @@ -175,7 +187,7 @@ ) entry( - index = 29, + index = 13, label = "R4OO_SSS", group = """ @@ -183,14 +195,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 23, + index = 14, label = "R4OO_SSSCO", group = """ @@ -198,14 +210,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *5 CO u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 24, + index = 15, label = "R4OO_SSD", group = """ @@ -213,14 +225,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 Cd u0 {2,S} {4,D} 4 *5 Cd u0 {3,D} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 25, + index = 16, label = "R4OO_SDS", group = """ @@ -228,14 +240,14 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *6 Cd u0 {2,D} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 26, + index = 17, label = "R4OO_DSS", group = """ @@ -243,21 +255,21 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 27, + index = 18, label = "R4OO_DSD", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} 5 *2 O2s u0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, @@ -265,15 +277,15 @@ ) entry( - index = 42, + index = 19, label = "R5OO", - group = + group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *5 R!H u0 {4,[S,D]} {6,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *6 R!H u0 {2,[S,D]} {4,[S,D]} +4 *7 R!H u0 {3,[S,D]} {5,[S,D]} +5 *5 R!H u0 {4,[S,D]} {6,S} 6 *2 O2s u0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, @@ -281,7 +293,7 @@ ) entry( - index = 45, + index = 20, label = "R5OO_SSSS", group = """ @@ -290,14 +302,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 37, + index = 21, label = "R5OO_SSSSCO", group = """ @@ -306,14 +318,14 @@ 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *7 [Cd,Cs] u0 {3,S} {5,S} 5 *5 CO u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 38, + index = 22, label = "R5OO_SSSD", group = """ @@ -322,14 +334,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {4,D} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 39, + index = 23, label = "R5OO_SSDS", group = """ @@ -338,14 +350,14 @@ 3 *6 Cd u0 {2,S} {4,D} 4 *7 Cd u0 {3,D} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 40, + index = 24, label = "R5OO_SDSS", group = """ @@ -354,14 +366,14 @@ 3 *6 Cd u0 {2,D} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 41, + index = 25, label = "R5OO_DSSS", group = """ @@ -370,22 +382,22 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 42, + index = 26, label = "R5OO_SDSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} 6 *2 O2s u0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, @@ -393,15 +405,15 @@ ) entry( - index = 43, + index = 27, label = "R5OO_DSDS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 Cd u0 {4,S} {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} 6 *2 O2s u0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, @@ -409,7 +421,7 @@ ) entry( - index = 52, + index = 28, label = "Cd_rad_out", group = """ @@ -420,7 +432,7 @@ ) entry( - index = 53, + index = 29, label = "Cd_rad_in", group = """ @@ -431,7 +443,7 @@ ) entry( - index = 54, + index = 30, label = "Cd_pri_rad_in", group = """ @@ -442,18 +454,18 @@ ) entry( - index = 55, + index = 31, label = "Cd_sec_rad_in", group = """ -1 *1 Cd u1 {2,S} -2 R!H u0 {1,S} +1 *1 Cd u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 32, label = "Cd_rad_in/NonDeC", group = """ @@ -464,7 +476,7 @@ ) entry( - index = 57, + index = 33, label = "Cd_rad_in/NonDeO", group = """ @@ -475,7 +487,7 @@ ) entry( - index = 75, + index = 34, label = "Cd_rad_in/NonDeN", group = """ @@ -486,7 +498,7 @@ ) entry( - index = 58, + index = 35, label = "Cd_rad_in/OneDe", group = """ @@ -497,7 +509,7 @@ ) entry( - index = 60, + index = 36, label = "Cs_rad_intra", group = """ @@ -509,274 +521,263 @@ ) entry( - index = 61, - label = "C_pri_rad_intra", - group = -""" -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "C_sec_rad_intra", + index = 37, + label = "C_ter_rad_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} +2 R!H u0 {1,S} 3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "C_rad/H/NonDeC_intra", + index = 38, + label = "C_rad/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "C_rad/H/NonDeO_intra", + index = 39, + label = "C_rad/Cs3_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "C_rad/H/NonDeN_intra", + index = 40, + label = "C_rad/NDMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 N3s u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "C_rad/H/OneDe_intra", + index = 41, + label = "C_rad/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 66, - label = "C_ter_rad_intra", + index = 42, + label = "C_rad/Cs2_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "C_rad/NonDeC_intra", + index = 43, + label = "C_rad/ODMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "C_rad/Cs3_intra", + index = 44, + label = "C_rad/TwoDe_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "C_rad/NDMustO_intra", + index = 45, + label = "C_sec_rad_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "C_rad/OneDe_intra", + index = 46, + label = "C_rad/H/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "C_rad/Cs2_intra", + index = 47, + label = "C_rad/H/NonDeO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "C_rad/ODMustO_intra", + index = 48, + label = "C_rad/H/NonDeN_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 73, - label = "C_rad/TwoDe_intra", + index = 49, + label = "C_rad/H/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 74, - label = "N_rad", + index = 50, + label = "C_pri_rad_intra", group = """ -1 *1 N u1 +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "OO_intra", + index = 51, + label = "N_rad", group = """ -1 *2 O2s u0 {2,S} -2 *3 [O2s,S] ux {1,S} +1 *1 N u1 """, kinetics = None, ) entry( - index = 1, + index = 52, label = "OO", group = "OR{OOJ, OOH, OOR}", kinetics = None, ) entry( - index = 76, + index = 53, label = "OOJ", group = """ 1 *2 O2s u0 {2,S} -2 *3 O2s u1 {1,S} +2 *3 O2s u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 54, label = "OOH", group = """ 1 *2 O2s u0 {2,S} 2 *3 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 55, label = "OOR", group = """ -1 *2 O2s u0 {2,S} -2 *3 O2s u0 {1,S} {3,S} -3 R!H u0 {2,S} +1 *2 O2s u0 {2,S} +2 *3 O2s u0 {1,S} {3,S} +3 R!H u0 {2,S} """, kinetics = None, ) entry( - index = 1, + index = 56, label = "OS", group = "OR{OSJ, OSH, OSR}", kinetics = None, ) entry( - index = 76, + index = 57, label = "OSJ", group = """ 1 *2 O2s u0 {2,S} -2 *3 S u1 {1,S} +2 *3 S u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 58, label = "OSH", group = """ 1 *2 O2s u0 {2,S} -2 *3 S u0 {1,S} {3,S} -3 H u0 {2,S} +2 *3 S u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 59, label = "OSR", group = """ -1 *2 O2s u0 {2,S} +1 *2 O2s u0 {2,S} 2 *3 S u0 {1,S} {3,S} -3 R!H u0 {2,S} +3 R!H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules.py b/input/kinetics/families/Cyclic_Ether_Formation/rules.py index dd84d00119..8910ce38a4 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/rules.py @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -46,7 +46,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -61,7 +61,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -76,7 +76,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -91,7 +91,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -106,7 +106,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -121,7 +121,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -136,7 +136,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -151,7 +151,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -166,7 +166,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -181,7 +181,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -196,7 +196,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -211,7 +211,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -226,7 +226,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -241,7 +241,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -256,7 +256,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -271,7 +271,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -286,7 +286,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -301,7 +301,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -316,7 +316,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -331,7 +331,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -346,7 +346,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -361,7 +361,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -376,7 +376,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -391,7 +391,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -406,7 +406,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -421,7 +421,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", ) @@ -436,7 +436,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", ) @@ -451,7 +451,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", ) @@ -466,7 +466,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", ) @@ -541,7 +541,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -556,7 +556,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -571,7 +571,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py b/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py index 809b169b15..cfee53a04c 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H3O3 <=> C2H2O2 + OH", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.9e+17, 's^-1', '*|/', 2.51189), n = -1.1, @@ -18,14 +18,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "???", - pages = """???-???""", - year = "2011 (accepted)", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'???'", + pages = """'???-???'""", + year = "'2011 (accepted)'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/groups.py b/input/kinetics/families/Cyclic_Thioether_Formation/groups.py index 15ef5a0ea6..523b69139f 100644 --- a/input/kinetics/families/Cyclic_Thioether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Thioether_Formation/groups.py @@ -11,6 +11,7 @@ reverse = "SH+CyclicThioether_Form_Alkyl-disulfide" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnSS", group = "OR{R2SS, R3SS, R4SS, R5SS}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_intra", group = """ @@ -37,6 +38,17 @@ kinetics = None, ) +entry( + index = 2, + label = "SS_intra", + group = +""" +1 *2 S u0 c0 {2,S} +2 *3 [O2s,S] ux {1,S} +""", + kinetics = None, +) + entry( index = 3, label = "R2SS", @@ -44,20 +56,20 @@ """ 1 *1 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R2SS_S", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, @@ -68,9 +80,9 @@ label = "R2SS_SCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, @@ -81,86 +93,86 @@ label = "R2SS_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, ) entry( - index = 14, + index = 7, label = "R3SS", - group = + group = """ 1 *1 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} +4 *2 S u0 c0 {3,S} {5,S} 5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 17, + index = 8, label = "R3SS_SS", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 13, + index = 9, label = "R3SS_SSCO", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 CO u0 {2,S} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 14, + index = 10, label = "R3SS_SD", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 15, + index = 11, label = "R3SS_DS", group = """ 1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 26, + index = 12, label = "R4SS", group = """ @@ -168,14 +180,14 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *5 R!H u0 {3,[S,D]} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} +5 *2 S u0 c0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 29, + index = 13, label = "R4SS_SSS", group = """ @@ -183,14 +195,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 23, + index = 14, label = "R4SS_SSSCO", group = """ @@ -198,14 +210,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *5 CO u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 24, + index = 15, label = "R4SS_SSD", group = """ @@ -213,14 +225,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 Cd u0 {2,S} {4,D} 4 *5 Cd u0 {3,D} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 25, + index = 16, label = "R4SS_SDS", group = """ @@ -228,14 +240,14 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *6 Cd u0 {2,D} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 26, + index = 17, label = "R4SS_DSS", group = """ @@ -243,45 +255,45 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 27, + index = 18, label = "R4SS_DSD", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 S u0 c0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 42, + index = 19, label = "R5SS", - group = + group = """ 1 *1 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} 5 *5 R!H u0 {4,[S,D]} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} +6 *2 S u0 c0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 45, + index = 20, label = "R5SS_SSSS", group = """ @@ -290,14 +302,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 37, + index = 21, label = "R5SS_SSSSCO", group = """ @@ -306,14 +318,14 @@ 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *7 [Cd,Cs] u0 {3,S} {5,S} 5 *5 CO u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 38, + index = 22, label = "R5SS_SSSD", group = """ @@ -322,14 +334,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {4,D} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 39, + index = 23, label = "R5SS_SSDS", group = """ @@ -338,14 +350,14 @@ 3 *6 Cd u0 {2,S} {4,D} 4 *7 Cd u0 {3,D} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 40, + index = 24, label = "R5SS_SDSS", group = """ @@ -354,14 +366,14 @@ 3 *6 Cd u0 {2,D} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 41, + index = 25, label = "R5SS_DSSS", group = """ @@ -370,46 +382,46 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 42, + index = 26, label = "R5SS_SDSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 S u0 c0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 43, + index = 27, label = "R5SS_DSDS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 Cd u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} +6 *2 S u0 c0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 52, + index = 28, label = "Cd_rad_out", group = """ @@ -420,7 +432,7 @@ ) entry( - index = 53, + index = 29, label = "Cd_rad_in", group = """ @@ -431,7 +443,7 @@ ) entry( - index = 54, + index = 30, label = "Cd_pri_rad_in", group = """ @@ -442,18 +454,18 @@ ) entry( - index = 55, + index = 31, label = "Cd_sec_rad_in", group = """ -1 *1 Cd u1 {2,S} -2 R!H u0 {1,S} +1 *1 Cd u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 32, label = "Cd_rad_in/NonDeC", group = """ @@ -464,7 +476,7 @@ ) entry( - index = 57, + index = 33, label = "Cd_rad_in/NonDeO", group = """ @@ -475,7 +487,7 @@ ) entry( - index = 75, + index = 34, label = "Cd_rad_in/NonDeN", group = """ @@ -486,7 +498,7 @@ ) entry( - index = 58, + index = 35, label = "Cd_rad_in/OneDe", group = """ @@ -497,7 +509,7 @@ ) entry( - index = 60, + index = 36, label = "Cs_rad_intra", group = """ @@ -509,274 +521,263 @@ ) entry( - index = 61, - label = "C_pri_rad_intra", - group = -""" -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "C_sec_rad_intra", + index = 37, + label = "C_ter_rad_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} +2 R!H u0 {1,S} 3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "C_rad/H/NonDeC_intra", + index = 38, + label = "C_rad/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "C_rad/H/NonDeO_intra", + index = 39, + label = "C_rad/Cs3_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "C_rad/H/NonDeN_intra", + index = 40, + label = "C_rad/NDMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 N3s u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "C_rad/H/OneDe_intra", + index = 41, + label = "C_rad/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 66, - label = "C_ter_rad_intra", + index = 42, + label = "C_rad/Cs2_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "C_rad/NonDeC_intra", + index = 43, + label = "C_rad/ODMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "C_rad/Cs3_intra", + index = 44, + label = "C_rad/TwoDe_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "C_rad/NDMustO_intra", + index = 45, + label = "C_sec_rad_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "C_rad/OneDe_intra", + index = 46, + label = "C_rad/H/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "C_rad/Cs2_intra", + index = 47, + label = "C_rad/H/NonDeO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "C_rad/ODMustO_intra", + index = 48, + label = "C_rad/H/NonDeN_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 73, - label = "C_rad/TwoDe_intra", + index = 49, + label = "C_rad/H/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 74, - label = "N_rad", + index = 50, + label = "C_pri_rad_intra", group = """ -1 *1 N u1 +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "SS_intra", + index = 51, + label = "N_rad", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 [O2s,S] ux {1,S} +1 *1 N u1 """, kinetics = None, ) entry( - index = 1, + index = 52, label = "SS", group = "OR{SSJ, SSH, SSR}", kinetics = None, ) entry( - index = 76, + index = 53, label = "SSJ", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 S u1 {1,S} +1 *2 S u0 c0 {2,S} +2 *3 S u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 54, label = "SSH", group = """ -1 *2 S u0 px c0 {2,S} +1 *2 S u0 c0 {2,S} 2 *3 S u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 55, label = "SSR", group = """ -1 *2 S u0 px c0 {2,S} +1 *2 S u0 c0 {2,S} 2 *3 S u0 {1,S} {3,S} -3 R!H u0 {2,S} +3 R!H u0 {2,S} """, kinetics = None, ) entry( - index = 1, + index = 56, label = "SO", group = "OR{SOJ, SOH, SOR}", kinetics = None, ) entry( - index = 76, + index = 57, label = "SOJ", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 O2s u1 {1,S} +1 *2 S u0 c0 {2,S} +2 *3 O2s u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 58, label = "SOH", group = """ -1 *2 S u0 px c0 {2,S} +1 *2 S u0 c0 {2,S} 2 *3 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 59, label = "SOR", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 O2s u0 {1,S} {3,S} -3 R!H u0 {2,S} +1 *2 S u0 c0 {2,S} +2 *3 O2s u0 {1,S} {3,S} +3 R!H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/rules.py b/input/kinetics/families/Cyclic_Thioether_Formation/rules.py index ba96d73c7c..cb579be38e 100644 --- a/input/kinetics/families/Cyclic_Thioether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Thioether_Formation/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 812, label = "RnSS;Y_rad_intra;SS_intra", diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py b/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py index 19aea96314..4757383251 100644 --- a/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py +++ b/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py @@ -7,4 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - diff --git a/input/kinetics/families/Cyclopentadiene_scission/groups.py b/input/kinetics/families/Cyclopentadiene_scission/groups.py index ae49540581..d5cd729b91 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/groups.py +++ b/input/kinetics/families/Cyclopentadiene_scission/groups.py @@ -13,35 +13,36 @@ reverse = "Intra_singlet_carbene_addition" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['CHANGE_BOND', '*2', -1, '*3'], ['CHANGE_BOND', '*4', -1, '*5'], ['CHANGE_BOND', '*1', 1, '*5'], ['CHANGE_BOND', '*4', 1, '*3'], - ['GAIN_PAIR', '*2', '1'] + ['GAIN_PAIR', '*2', '1'], ]) boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "CPD_backbone", - group ='OR{fused_CPD_cyclopropane_bicyclic}', + group = "OR{fused_CPD_cyclopropane_bicyclic}", kinetics = None, ) entry( - index = 2, + index = 1, label = "fused_CPD_cyclopropane_bicyclic", - group = + group = """ -1 *1 C u0 {2,S} {5,S} {6,S} +1 *1 C u0 {2,S} {5,S} {6,S} 2 *2 Cd u0 {1,S} {3,D} {6,S} 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} -6 C u0 {1,S} {2,S} +6 C u0 {1,S} {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclopentadiene_scission/rules.py b/input/kinetics/families/Cyclopentadiene_scission/rules.py index b3344bdb02..1e62239c13 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/rules.py +++ b/input/kinetics/families/Cyclopentadiene_scission/rules.py @@ -5,4 +5,4 @@ shortDesc = u"Scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene" longDesc = u""" -""" \ No newline at end of file +""" diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py index cddb72da67..13344be2f8 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py +++ b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 60bb680316..a2782fabe1 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -11,6 +11,7 @@ reverse = "Retro_Diels_Alder_Addition" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -21,9 +22,10 @@ ]) entry( - index = 1, + index = 0, label = "diene_out", - group = """ + group = +""" 1 *3 Cd u0 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} @@ -33,7 +35,7 @@ ) entry( - index = 2, + index = 1, label = "diene_in", group = """ @@ -44,126 +46,14 @@ ) entry( - index = 3, + index = 2, label = "{ene,yne}", - group = "OR{ene,yne}", - kinetics = None, -) - -entry( - index = 3, - label = "ene", - group = -""" -1 *1 [Cd,Cdd,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} -2 *2 [Cd,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene_unsub", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene_monosub", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene_disub", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne", - group = -""" -1 *1 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,T} -2 *2 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,T} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne_unsub_unsub", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} -""", + group = "OR{ene, yne}", kinetics = None, ) entry( index = 3, - label = "yne_unsub_monosub", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne_monosub_monosub", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 R!H u0 {1,S} -4 R!H u0 {2,S} -""", - kinetics = None, -) - - -entry( - index = 4, label = "diene_5ring_out", group = """ @@ -179,7 +69,7 @@ ) entry( - index = 5, + index = 4, label = "diene_5ring_H_H_out", group = """ @@ -195,7 +85,7 @@ ) entry( - index = 6, + index = 5, label = "diene_5ring_H_Nd_out", group = """ @@ -211,7 +101,7 @@ ) entry( - index = 7, + index = 6, label = "diene_5ring_Nd_Nd_out", group = """ @@ -227,7 +117,7 @@ ) entry( - index = 8, + index = 7, label = "diene_unsub_unsub_out", group = """ @@ -244,7 +134,7 @@ ) entry( - index = 5, + index = 8, label = "diene_unsub_monosub_out", group = """ @@ -261,7 +151,7 @@ ) entry( - index = 6, + index = 9, label = "diene_unsub_monosubNd_out", group = """ @@ -278,7 +168,7 @@ ) entry( - index = 11, + index = 10, label = "diene_unsub_monosubDe_out", group = """ @@ -295,7 +185,7 @@ ) entry( - index = 12, + index = 11, label = "diene_unsub_disub_out", group = """ @@ -312,7 +202,7 @@ ) entry( - index = 13, + index = 12, label = "diene_unsub_disubNd2_out", group = """ @@ -329,7 +219,7 @@ ) entry( - index = 14, + index = 13, label = "diene_unsub_disubNdDe_out", group = """ @@ -346,7 +236,7 @@ ) entry( - index = 15, + index = 14, label = "diene_unsub_disubDe2_out", group = """ @@ -363,7 +253,7 @@ ) entry( - index = 16, + index = 15, label = "diene_monosub_monosub_out", group = """ @@ -380,7 +270,7 @@ ) entry( - index = 17, + index = 16, label = "diene_monosubNd_monosubNd_out", group = """ @@ -397,7 +287,7 @@ ) entry( - index = 18, + index = 17, label = "diene_monosubNd_monosubDe_out", group = """ @@ -414,7 +304,7 @@ ) entry( - index = 19, + index = 18, label = "diene_monosubDe_monosubDe_out", group = """ @@ -431,7 +321,7 @@ ) entry( - index = 20, + index = 19, label = "diene_monosub_disub_out", group = """ @@ -448,7 +338,7 @@ ) entry( - index = 21, + index = 20, label = "diene_monosubNd_disubNd2_out", group = """ @@ -465,7 +355,7 @@ ) entry( - index = 22, + index = 21, label = "diene_monosubNd_disubNdDe_out", group = """ @@ -482,7 +372,7 @@ ) entry( - index = 23, + index = 22, label = "diene_monosubNd_disubDe2_out", group = """ @@ -499,7 +389,7 @@ ) entry( - index = 24, + index = 23, label = "diene_monosubDe_disubNd2_out", group = """ @@ -516,7 +406,7 @@ ) entry( - index = 25, + index = 24, label = "diene_monosubDe_disubNdDe_out", group = """ @@ -533,7 +423,7 @@ ) entry( - index = 26, + index = 25, label = "diene_monosubDe_disubDe2_out", group = """ @@ -550,7 +440,7 @@ ) entry( - index = 27, + index = 26, label = "diene_disub_disub_out", group = """ @@ -567,7 +457,7 @@ ) entry( - index = 28, + index = 27, label = "diene_disubNd2_disubNd2_out", group = """ @@ -584,7 +474,7 @@ ) entry( - index = 29, + index = 28, label = "diene_disubNd2_disubDe_out", group = """ @@ -601,7 +491,7 @@ ) entry( - index = 30, + index = 29, label = "diene_disubDe_disubDe_out", group = """ @@ -618,7 +508,7 @@ ) entry( - index = 31, + index = 30, label = "diene_in_2H", group = """ @@ -631,7 +521,7 @@ ) entry( - index = 28, + index = 31, label = "diene_in_HNd", group = """ @@ -644,7 +534,7 @@ ) entry( - index = 29, + index = 32, label = "diene_in_HDe", group = """ @@ -657,7 +547,7 @@ ) entry( - index = 30, + index = 33, label = "diene_in_NdH", group = """ @@ -670,7 +560,7 @@ ) entry( - index = 31, + index = 34, label = "diene_in_DeH", group = """ @@ -683,7 +573,7 @@ ) entry( - index = 32, + index = 35, label = "diene_in_Nd2", group = """ @@ -696,7 +586,7 @@ ) entry( - index = 33, + index = 36, label = "diene_in_NdDe", group = """ @@ -709,7 +599,7 @@ ) entry( - index = 34, + index = 37, label = "diene_in_DeNd", group = """ @@ -722,7 +612,7 @@ ) entry( - index = 35, + index = 38, label = "diene_in_De2", group = """ @@ -735,7 +625,18 @@ ) entry( - index = 36, + index = 39, + label = "ene", + group = +""" +1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} +2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 40, label = "ene_unsub_unsub", group = """ @@ -750,7 +651,7 @@ ) entry( - index = 37, + index = 41, label = "ene_unsub_monosub", group = """ @@ -765,7 +666,7 @@ ) entry( - index = 38, + index = 42, label = "ene_2H_HNd", group = """ @@ -780,7 +681,7 @@ ) entry( - index = 39, + index = 43, label = "ene_2H_HDe", group = """ @@ -795,7 +696,7 @@ ) entry( - index = 40, + index = 44, label = "ene_monosub_unsub", group = """ @@ -810,7 +711,7 @@ ) entry( - index = 41, + index = 45, label = "ene_HNd_2H", group = """ @@ -825,7 +726,7 @@ ) entry( - index = 42, + index = 46, label = "ene_HDe_2H", group = """ @@ -840,7 +741,7 @@ ) entry( - index = 43, + index = 47, label = "ene_monosub_monosub", group = """ @@ -855,7 +756,7 @@ ) entry( - index = 44, + index = 48, label = "ene_HNd_HNd", group = """ @@ -870,7 +771,7 @@ ) entry( - index = 45, + index = 49, label = "ene_HNd_HDe", group = """ @@ -885,7 +786,7 @@ ) entry( - index = 46, + index = 50, label = "ene_HDe_HNd", group = """ @@ -900,7 +801,7 @@ ) entry( - index = 47, + index = 51, label = "ene_HDe_HDe", group = """ @@ -915,7 +816,7 @@ ) entry( - index = 48, + index = 52, label = "ene_unsub_disub", group = """ @@ -930,7 +831,7 @@ ) entry( - index = 49, + index = 53, label = "ene_2H_Nd2", group = """ @@ -945,7 +846,7 @@ ) entry( - index = 50, + index = 54, label = "ene_2H_NdDe", group = """ @@ -960,7 +861,7 @@ ) entry( - index = 51, + index = 55, label = "ene_2H_De2", group = """ @@ -975,7 +876,7 @@ ) entry( - index = 52, + index = 56, label = "ene_disub_unsub", group = """ @@ -990,7 +891,7 @@ ) entry( - index = 53, + index = 57, label = "ene_Nd2_2H", group = """ @@ -1005,7 +906,7 @@ ) entry( - index = 54, + index = 58, label = "ene_NdDe_2H", group = """ @@ -1020,7 +921,7 @@ ) entry( - index = 55, + index = 59, label = "ene_De2_2H", group = """ @@ -1035,7 +936,7 @@ ) entry( - index = 56, + index = 60, label = "ene_monosub_disub", group = """ @@ -1050,7 +951,7 @@ ) entry( - index = 57, + index = 61, label = "ene_HNd_Nd2", group = """ @@ -1065,7 +966,7 @@ ) entry( - index = 58, + index = 62, label = "ene_HNd_NdDe", group = """ @@ -1080,7 +981,7 @@ ) entry( - index = 59, + index = 63, label = "ene_HNd_De2", group = """ @@ -1095,7 +996,7 @@ ) entry( - index = 60, + index = 64, label = "ene_HDe_Nd2", group = """ @@ -1110,7 +1011,7 @@ ) entry( - index = 61, + index = 65, label = "ene_HDe_NdDe", group = """ @@ -1125,7 +1026,7 @@ ) entry( - index = 62, + index = 66, label = "ene_HDe_De2", group = """ @@ -1140,7 +1041,7 @@ ) entry( - index = 63, + index = 67, label = "ene_disub_monosub", group = """ @@ -1155,7 +1056,7 @@ ) entry( - index = 64, + index = 68, label = "ene_Nd2_HNd", group = """ @@ -1170,7 +1071,7 @@ ) entry( - index = 65, + index = 69, label = "ene_Nd2_HDe", group = """ @@ -1185,7 +1086,7 @@ ) entry( - index = 66, + index = 70, label = "ene_NdDe_HNd", group = """ @@ -1200,7 +1101,7 @@ ) entry( - index = 67, + index = 71, label = "ene_NdDe_HDe", group = """ @@ -1215,7 +1116,7 @@ ) entry( - index = 68, + index = 72, label = "ene_De2_HNd", group = """ @@ -1230,7 +1131,7 @@ ) entry( - index = 69, + index = 73, label = "ene_De2_HDe", group = """ @@ -1245,7 +1146,7 @@ ) entry( - index = 70, + index = 74, label = "ene_disub_disub", group = """ @@ -1260,7 +1161,7 @@ ) entry( - index = 71, + index = 75, label = "ene_Nd2_Nd2", group = """ @@ -1275,7 +1176,7 @@ ) entry( - index = 72, + index = 76, label = "ene_Nd2_NdDe", group = """ @@ -1290,7 +1191,7 @@ ) entry( - index = 73, + index = 77, label = "ene_Nd2_De2", group = """ @@ -1305,7 +1206,7 @@ ) entry( - index = 74, + index = 78, label = "ene_NdDe_Nd2", group = """ @@ -1320,7 +1221,7 @@ ) entry( - index = 75, + index = 79, label = "ene_NdDe_NdDe", group = """ @@ -1335,7 +1236,7 @@ ) entry( - index = 76, + index = 80, label = "ene_NdDe_De2", group = """ @@ -1350,7 +1251,7 @@ ) entry( - index = 77, + index = 81, label = "ene_De2_Nd2", group = """ @@ -1365,7 +1266,7 @@ ) entry( - index = 78, + index = 82, label = "ene_De2_NdDe", group = """ @@ -1380,7 +1281,7 @@ ) entry( - index = 79, + index = 83, label = "ene_De2_De2", group = """ @@ -1394,6 +1295,106 @@ kinetics = None, ) +entry( + index = 84, + label = "allene", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 85, + label = "allene_unsub", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 86, + label = "allene_monosub", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "allene_disub", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "yne", + group = +""" +1 *1 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,T} +2 *2 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 89, + label = "yne_unsub_unsub", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "yne_unsub_monosub", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "yne_monosub_monosub", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 R!H u0 {1,S} +4 R!H u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: diene_out @@ -1435,55 +1436,55 @@ L2: diene_in_DeNd L2: diene_in_De2 L1: {ene,yne} - L2: ene - L3: ene_unsub_unsub - L3: ene_unsub_monosub - L4: ene_2H_HNd - L4: ene_2H_HDe - L3: ene_monosub_unsub - L4: ene_HNd_2H - L4: ene_HDe_2H - L3: ene_monosub_monosub - L4: ene_HNd_HNd - L4: ene_HNd_HDe - L4: ene_HDe_HNd - L4: ene_HDe_HDe - L3: ene_unsub_disub - L4: ene_2H_Nd2 - L4: ene_2H_NdDe - L4: ene_2H_De2 - L3: ene_disub_unsub - L4: ene_Nd2_2H - L4: ene_NdDe_2H - L4: ene_De2_2H - L3: ene_monosub_disub - L4: ene_HNd_Nd2 - L4: ene_HNd_NdDe - L4: ene_HNd_De2 - L4: ene_HDe_Nd2 - L4: ene_HDe_NdDe - L4: ene_HDe_De2 - L3: ene_disub_monosub - L4: ene_Nd2_HNd - L4: ene_Nd2_HDe - L4: ene_NdDe_HNd - L4: ene_NdDe_HDe - L4: ene_De2_HNd - L4: ene_De2_HDe - L3: ene_disub_disub - L4: ene_Nd2_Nd2 - L4: ene_Nd2_NdDe - L4: ene_Nd2_De2 - L4: ene_NdDe_Nd2 - L4: ene_NdDe_NdDe - L4: ene_NdDe_De2 - L4: ene_De2_Nd2 - L4: ene_De2_NdDe - L4: ene_De2_De2 + L2: ene + L3: ene_unsub_unsub + L3: ene_unsub_monosub + L4: ene_2H_HNd + L4: ene_2H_HDe + L3: ene_monosub_unsub + L4: ene_HNd_2H + L4: ene_HDe_2H + L3: ene_monosub_monosub + L4: ene_HNd_HNd + L4: ene_HNd_HDe + L4: ene_HDe_HNd + L4: ene_HDe_HDe + L3: ene_unsub_disub + L4: ene_2H_Nd2 + L4: ene_2H_NdDe + L4: ene_2H_De2 + L3: ene_disub_unsub + L4: ene_Nd2_2H + L4: ene_NdDe_2H + L4: ene_De2_2H + L3: ene_monosub_disub + L4: ene_HNd_Nd2 + L4: ene_HNd_NdDe + L4: ene_HNd_De2 + L4: ene_HDe_Nd2 + L4: ene_HDe_NdDe + L4: ene_HDe_De2 + L3: ene_disub_monosub + L4: ene_Nd2_HNd + L4: ene_Nd2_HDe + L4: ene_NdDe_HNd + L4: ene_NdDe_HDe + L4: ene_De2_HNd + L4: ene_De2_HDe + L3: ene_disub_disub + L4: ene_Nd2_Nd2 + L4: ene_Nd2_NdDe + L4: ene_Nd2_De2 + L4: ene_NdDe_Nd2 + L4: ene_NdDe_NdDe + L4: ene_NdDe_De2 + L4: ene_De2_Nd2 + L4: ene_De2_NdDe + L4: ene_De2_De2 L3: allene - L4: allene_unsub - L4: allene_monosub - L4: allene_disub + L4: allene_unsub + L4: allene_monosub + L4: allene_disub L2: yne L3: yne_unsub_unsub L3: yne_unsub_monosub @@ -1492,13 +1493,10 @@ ) forbidden( - label = "threeMemberedRing_2342", + label = "allene_avoid_doublecounting", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {2,S} {3,D} +1 *2 Cdd u0 """, shortDesc = u"""""", longDesc = @@ -1508,13 +1506,15 @@ ) forbidden( - label = "threeMemberedRing_3213", + label = "benzene_diene1", group = """ -1 *3 Cd u0 {2,D} {3,S} +1 *3 Cd u0 {2,D} {6,S} 2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {1,S} {2,S} {4,D} -4 *6 Cd u0 {3,D} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1524,10 +1524,15 @@ ) forbidden( - label = "allene_avoid_doublecounting", + label = "benzene_diene2", group = """ -1 *2 Cdd u0 +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 *8 Cd ux {4,S} {6,D} +6 *7 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1540,12 +1545,12 @@ label = "benzene_diene_partial1", group = """ -1 *3 Cd u0 {2,D} {6,S} +1 *3 Cd u0 {2,D} {6,S} 2 *4 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1558,12 +1563,12 @@ label = "benzene_diene_partial2", group = """ -1 *5 Cd u0 {2,D} {6,S} +1 *5 Cd u0 {2,D} {6,S} 2 *6 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1573,15 +1578,15 @@ ) forbidden( - label = "benzene_diene1", + label = "benzene_ene", group = """ -1 *3 Cd u0 {2,D} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {5,S} +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1591,15 +1596,17 @@ ) forbidden( - label = "benzene_diene2", + label = "benzene_monoSub1", group = """ -1 *3 Cd u0 {2,D} {6,S} +1 *3 Cd u0 {2,D} {6,S} {7,S} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {5,S} -5 *8 Cd ux {4,S} {6,D} -6 *7 Cd ux {5,D} {1,S} +4 *6 Cd u0 {3,D} {5,S} {8,S} +5 *7 Cd ux {4,S} {6,D} +6 *8 Cd ux {1,S} {5,D} +7 H u0 {1,S} +8 *9 R ux {4,S} """, shortDesc = u"""""", longDesc = @@ -1609,17 +1616,17 @@ ) forbidden( - label = "benzene_monoSub1", + label = "benzene_monoSub2", group = """ -1 *3 Cd u0 {2,D} {6,S} {7,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {5,S} {8,S} -5 *7 Cd ux {4,S} {6,D} -6 *8 Cd ux {5,D} {1,S} -7 H u0 {1,S} -8 *9 R ux {4,S} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -1629,16 +1636,16 @@ ) forbidden( - label = "benzene_monoSub2", + label = "benzene_twoSub1", group = """ -1 *3 Cd u0 {2,D}, {5,S}, {6,S} -2 *4 Cd u0 {1,D}, {3,S} -3 *5 Cd u0 {2,S}, {4,D} -4 *6 Cd u0 {3,D}, {7,S}, {8,S} -5 H u0 {1,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} 6 *7 Cd ux {1,S} {8,D} -7 *8 R ux {4,S} +7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, shortDesc = u"""""", @@ -1649,16 +1656,16 @@ ) forbidden( - label = "benzene_twoSub1", + label = "benzene_twoSub2", group = """ -1 *3 Cd u0 {2,D}, {5,S}, {6,S} -2 *4 Cd u0 {1,D}, {3,S} -3 *5 Cd u0 {2,S}, {4,D} -4 *6 Cd u0 {3,D}, {7,S}, {8,S} -5 H u0 {1,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} 6 *7 Cd ux {1,S} {8,D} -7 *8 R ux {4,S} +7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, shortDesc = u"""""", @@ -1669,17 +1676,16 @@ ) forbidden( - label = "benzene_twoSub2", + label = "benzyl_isomer1", group = """ -1 *3 Cd u0 {2,D}, {5,S}, {6,S} -2 *4 Cd u0 {1,D}, {3,S} -3 *5 Cd u0 {2,S}, {4,D} -4 *6 Cd u0 {3,D}, {7,S}, {8,S} -5 H u0 {1,S} -6 *7 Cd ux {1,S} {8,D} -7 *8 R ux {4,S} -8 *9 Cd ux {4,S} {6,D} +1 C u0 {2,D} +2 C u0 {1,D} {3,S} {7,S} +3 C u0 {2,S} {4,D} +4 C u0 {3,D} {5,S} +5 C u1 {4,S} {6,S} +6 C u0 {5,S} {7,D} +7 C u0 {2,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -1688,17 +1694,17 @@ """, ) - forbidden( - label = "benzene_ene", + label = "benzyl_isomer2", group = """ -1 *1 Cd u0 {2,D} {6,S} -2 *2 Cd u0 {1,D} {3,S} -3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} -5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +1 C u0 {2,D} +2 C u0 {1,D} {3,S} {7,S} +3 C u1 {2,S} {4,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} {7,D} +7 C u0 {2,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -1708,29 +1714,34 @@ ) forbidden( - label= 'benzyl_isomer1', - group= -""" -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 C 1 {4,S} {6,S} -6 C 0 {5,S} {7,D} -7 C 0 {2,S} {6,D} + label = "threeMemberedRing_2342", + group = """ - ) +1 *3 Cd u0 {2,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {2,S} {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) forbidden( - label= 'benzyl_isomer2', - group= -""" -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} -4 C 0 {3,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {5,S} {7,D} -7 C 0 {2,S} {6,D} -""" - ) \ No newline at end of file + label = "threeMemberedRing_3213", + group = +""" +1 *3 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {1,S} {2,S} {4,D} +4 *6 Cd u0 {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/Diels_alder_addition/rules.py b/input/kinetics/families/Diels_alder_addition/rules.py index f7986f0880..6ff28030f2 100644 --- a/input/kinetics/families/Diels_alder_addition/rules.py +++ b/input/kinetics/families/Diels_alder_addition/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""default""", ) @@ -32,7 +32,7 @@ Tmin = (464, 'K'), Tmax = (557, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [198]""", longDesc = u""" @@ -54,7 +54,7 @@ Tmin = (464, 'K'), Tmax = (557, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [198]""", longDesc = u""" @@ -76,7 +76,7 @@ Tmin = (515, 'K'), Tmax = (572, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -98,7 +98,7 @@ Tmin = (515, 'K'), Tmax = (572, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -120,7 +120,7 @@ Tmin = (1000, 'K'), Tmax = (1180, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Simmie [199]""", longDesc = u""" @@ -142,7 +142,7 @@ Tmin = (1000, 'K'), Tmax = (1180, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Simmie [199]""", longDesc = u""" @@ -164,7 +164,7 @@ Tmin = (492, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -186,7 +186,7 @@ Tmin = (492, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -208,7 +208,7 @@ Tmin = (450, 'K'), Tmax = (592, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [109]""", longDesc = u""" @@ -230,7 +230,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -252,7 +252,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -274,7 +274,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -296,7 +296,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -318,7 +318,7 @@ Tmin = (488, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -340,7 +340,7 @@ Tmin = (486, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -362,7 +362,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -384,7 +384,7 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" @@ -406,7 +406,7 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" @@ -428,7 +428,7 @@ Tmin = (437, 'K'), Tmax = (526, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [111]""", longDesc = u""" @@ -450,7 +450,7 @@ Tmin = (437, 'K'), Tmax = (526, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [111]""", longDesc = u""" @@ -472,7 +472,7 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" @@ -494,7 +494,7 @@ Tmin = (352, 'K'), Tmax = (423, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Benford et al [200]""", longDesc = u""" @@ -516,7 +516,7 @@ Tmin = (352, 'K'), Tmax = (423, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Benford et al [200]""", longDesc = u""" @@ -531,14 +531,14 @@ index = 614, label = "diene_5ring_Nd_Nd_out;diene_in_2H;ene_HNd_HNd", kinetics = ArrheniusEP( - A = (8.11E-02, 'cm^3/(mol*s)'), + A = (0.0811, 'cm^3/(mol*s)'), n = 3.05, alpha = 0, E0 = (24.75, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO""", ) @@ -546,14 +546,14 @@ index = 615, label = "diene_unsub_unsub_out;diene_in_2H;yne_unsub_monosub", kinetics = ArrheniusEP( - A = (1.22E-01, 'cm^3/(mol*s)'), + A = (0.122, 'cm^3/(mol*s)'), n = 2.98, alpha = 0, E0 = (28.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + propyne""", ) @@ -561,13 +561,14 @@ index = 616, label = "diene_unsub_unsub_out;diene_in_2H;allene_unsub", kinetics = ArrheniusEP( - A = (1.77e-01, 'cm^3/(mol*s)'), + A = (0.177, 'cm^3/(mol*s)'), n = 2.94, alpha = 0, - E0 = (29.0, 'kcal/mol'), + E0 = (29, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + allene""", -) \ No newline at end of file +) + diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 2688e432a3..259691f94d 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -13,6 +13,7 @@ reverse = "Molecular_Addition" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*2', 1, '*4'], @@ -22,28 +23,28 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad_birad_trirad_quadrad", group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", kinetics = None, ) entry( - index = 234, + index = 1, label = "XH_Rrad_birad", group = "OR{XH_Rrad, XH_Rbirad}", kinetics = None, ) entry( - index = 298, + index = 2, label = "Y_1centerquadrad", group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( - index = 288, + index = 3, label = "C_quintet", group = """ @@ -53,7 +54,7 @@ ) entry( - index = 289, + index = 4, label = "C_triplet", group = """ @@ -63,14 +64,14 @@ ) entry( - index = 200, + index = 5, label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, ) entry( - index = 291, + index = 6, label = "N_atom_quartet", group = """ @@ -80,7 +81,7 @@ ) entry( - index = 292, + index = 7, label = "N_atom_doublet", group = """ @@ -90,7 +91,7 @@ ) entry( - index = 202, + index = 8, label = "CH_quartet", group = """ @@ -101,7 +102,7 @@ ) entry( - index = 294, + index = 9, label = "CH_doublet", group = """ @@ -112,14 +113,14 @@ ) entry( - index = 203, + index = 10, label = "Y_2centerbirad", group = "OR{O2b, C2b, S2b}", kinetics = None, ) entry( - index = 204, + index = 11, label = "O2b", group = """ @@ -130,7 +131,7 @@ ) entry( - index = 205, + index = 12, label = "C2b", group = """ @@ -141,7 +142,7 @@ ) entry( - index = 8, + index = 13, label = "S2b", group = """ @@ -152,7 +153,7 @@ ) entry( - index = 3, + index = 14, label = "Y_1centerbirad", group = """ @@ -162,18 +163,18 @@ ) entry( - index = 206, + index = 15, label = "CO_birad_triplet", group = """ -1 *1 C u2 {2,D} +1 *1 C u2 {2,D} 2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 4, + index = 16, label = "O_atom_triplet", group = """ @@ -183,7 +184,7 @@ ) entry( - index = 700, + index = 17, label = "CS_birad_triplet", group = """ @@ -194,7 +195,7 @@ ) entry( - index = 701, + index = 18, label = "S_atom_triplet", group = """ @@ -204,7 +205,7 @@ ) entry( - index = 5, + index = 19, label = "CH2_triplet", group = """ @@ -216,7 +217,7 @@ ) entry( - index = 207, + index = 20, label = "NH_triplet", group = """ @@ -227,27 +228,27 @@ ) entry( - index = 7, - label = "H_rad", + index = 21, + label = "Y_rad", group = """ -1 *1 H u1 +1 *1 R u1 """, kinetics = None, ) entry( - index = 6, - label = "Y_rad", + index = 22, + label = "H_rad", group = """ -1 *1 R u1 +1 *1 H u1 """, kinetics = None, ) entry( - index = 208, + index = 23, label = "Ct_rad", group = """ @@ -258,7 +259,7 @@ ) entry( - index = 10, + index = 24, label = "Ct_rad/Ct", group = """ @@ -269,18 +270,18 @@ ) entry( - index = 209, + index = 25, label = "Ct_rad/Nt", group = """ -1 *1 Ct u1 {2,T} +1 *1 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 11, + index = 26, label = "O_rad", group = """ @@ -291,7 +292,7 @@ ) entry( - index = 12, + index = 27, label = "O_pri_rad", group = """ @@ -302,7 +303,7 @@ ) entry( - index = 13, + index = 28, label = "O_sec_rad", group = """ @@ -313,7 +314,7 @@ ) entry( - index = 14, + index = 29, label = "O_rad/NonDeC", group = """ @@ -324,7 +325,7 @@ ) entry( - index = 15, + index = 30, label = "O_rad/NonDeO", group = """ @@ -335,7 +336,7 @@ ) entry( - index = 210, + index = 31, label = "O_rad/NonDeN", group = """ @@ -346,84 +347,84 @@ ) entry( - index = 16, + index = 32, label = "O_rad/OneDe", group = """ -1 *1 O u1 {2,S} +1 *1 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 33, label = "S_rad", group = """ -1 *1 S u1 px {2,S} -2 R u0 {1,S} +1 *1 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 18, + index = 34, label = "S_pri_rad", group = """ 1 *1 S u1 p2 {2,S} -2 H u0 {1,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 19, + index = 35, label = "S_sec_rad", group = """ 1 *1 S u1 p2 {2,S} -2 R!H u0 {1,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 36, label = "S_rad/NonDeC", group = """ 1 *1 S u1 p2 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 21, + index = 37, label = "S_rad/NonDeS", group = """ 1 *1 S2s u1 p2 {2,S} -2 S u0 {1,S} +2 S u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 38, label = "S_rad/OneDe", group = """ 1 *1 S u1 p2 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 39, label = "Cd_rad", group = """ @@ -435,7 +436,7 @@ ) entry( - index = 24, + index = 40, label = "Cd_pri_rad", group = """ @@ -447,7 +448,7 @@ ) entry( - index = 25, + index = 41, label = "Cd_sec_rad", group = """ @@ -459,7 +460,7 @@ ) entry( - index = 26, + index = 42, label = "Cd_rad/NonDeC", group = """ @@ -471,7 +472,7 @@ ) entry( - index = 211, + index = 43, label = "Cd_rad/NonDeN", group = """ @@ -483,7 +484,7 @@ ) entry( - index = 27, + index = 44, label = "Cd_rad/NonDeO", group = """ @@ -495,7 +496,7 @@ ) entry( - index = 703, + index = 45, label = "Cd_rad/NonDeS", group = """ @@ -507,7 +508,7 @@ ) entry( - index = 28, + index = 46, label = "Cd_rad/OneDe", group = """ @@ -519,7 +520,7 @@ ) entry( - index = 29, + index = 47, label = "Cb_rad", group = """ @@ -531,7 +532,7 @@ ) entry( - index = 30, + index = 48, label = "CO_rad", group = """ @@ -543,7 +544,7 @@ ) entry( - index = 31, + index = 49, label = "CO_pri_rad", group = """ @@ -555,7 +556,7 @@ ) entry( - index = 32, + index = 50, label = "CO_sec_rad", group = """ @@ -567,7 +568,7 @@ ) entry( - index = 33, + index = 51, label = "CO_rad/NonDe", group = """ @@ -579,19 +580,19 @@ ) entry( - index = 34, + index = 52, label = "CO_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 710, + index = 53, label = "CS_rad", group = """ @@ -603,7 +604,7 @@ ) entry( - index = 711, + index = 54, label = "CS_pri_rad", group = """ @@ -615,7 +616,7 @@ ) entry( - index = 712, + index = 55, label = "CS_sec_rad", group = """ @@ -627,7 +628,7 @@ ) entry( - index = 713, + index = 56, label = "CS_rad/NonDe", group = """ @@ -639,7 +640,7 @@ ) entry( - index = 714, + index = 57, label = "CS_rad/OneDe", group = """ @@ -651,7 +652,7 @@ ) entry( - index = 35, + index = 58, label = "Cs_rad", group = """ @@ -664,7 +665,7 @@ ) entry( - index = 36, + index = 59, label = "C_methyl", group = """ @@ -677,7 +678,7 @@ ) entry( - index = 37, + index = 60, label = "C_pri_rad", group = """ @@ -690,7 +691,7 @@ ) entry( - index = 38, + index = 61, label = "C_rad/H2/Cs", group = """ @@ -703,7 +704,7 @@ ) entry( - index = 39, + index = 62, label = "C_rad/H2/Cd", group = """ @@ -716,7 +717,7 @@ ) entry( - index = 40, + index = 63, label = "C_rad/H2/Ct", group = """ @@ -729,7 +730,7 @@ ) entry( - index = 41, + index = 64, label = "C_rad/H2/Cb", group = """ @@ -742,7 +743,7 @@ ) entry( - index = 42, + index = 65, label = "C_rad/H2/CO", group = """ @@ -755,7 +756,7 @@ ) entry( - index = 43, + index = 66, label = "C_rad/H2/O", group = """ @@ -768,7 +769,7 @@ ) entry( - index = 719, + index = 67, label = "C_rad/H2/CS", group = """ @@ -781,7 +782,7 @@ ) entry( - index = 720, + index = 68, label = "C_rad/H2/S", group = """ @@ -794,7 +795,7 @@ ) entry( - index = 212, + index = 69, label = "C_rad/H2/N", group = """ @@ -807,7 +808,7 @@ ) entry( - index = 44, + index = 70, label = "C_sec_rad", group = """ @@ -820,7 +821,7 @@ ) entry( - index = 45, + index = 71, label = "C_rad/H/NonDeC", group = """ @@ -833,7 +834,7 @@ ) entry( - index = 46, + index = 72, label = "C_rad/H/NonDeO", group = """ @@ -846,20 +847,20 @@ ) entry( - index = 47, + index = 73, label = "C_rad/H/CsO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 74, label = "C_rad/H/O2", group = """ @@ -872,20 +873,7 @@ ) entry( - index = 213, - label = "C_rad/H/NonDeN", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 N u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 49, + index = 75, label = "C_rad/H/NonDeS", group = """ @@ -898,7 +886,7 @@ ) entry( - index = 50, + index = 76, label = "C_rad/H/CsS", group = """ @@ -911,7 +899,7 @@ ) entry( - index = 51, + index = 77, label = "C_rad/H/S2", group = """ @@ -924,7 +912,20 @@ ) entry( - index = 52, + index = 78, + label = "C_rad/H/NonDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 79, label = "C_rad/H/OneDe", group = """ @@ -937,7 +938,7 @@ ) entry( - index = 53, + index = 80, label = "C_rad/H/OneDeC", group = """ @@ -950,7 +951,7 @@ ) entry( - index = 54, + index = 81, label = "C_rad/H/OneDeO", group = """ @@ -963,7 +964,7 @@ ) entry( - index = 400, + index = 82, label = "C_rad/H/OneDeS", group = """ @@ -976,7 +977,7 @@ ) entry( - index = 214, + index = 83, label = "C_rad/H/OneDeN", group = """ @@ -989,7 +990,7 @@ ) entry( - index = 55, + index = 84, label = "C_rad/H/TwoDe", group = """ @@ -1002,7 +1003,7 @@ ) entry( - index = 56, + index = 85, label = "C_ter_rad", group = """ @@ -1015,7 +1016,7 @@ ) entry( - index = 57, + index = 86, label = "C_rad/NonDeC", group = """ @@ -1028,7 +1029,7 @@ ) entry( - index = 58, + index = 87, label = "C_rad/Cs3", group = """ @@ -1041,7 +1042,7 @@ ) entry( - index = 59, + index = 88, label = "C_rad/NDMustO", group = """ @@ -1054,7 +1055,7 @@ ) entry( - index = 60, + index = 89, label = "C_rad/OneDe", group = """ @@ -1067,7 +1068,7 @@ ) entry( - index = 61, + index = 90, label = "C_rad/Cs2", group = """ @@ -1080,7 +1081,7 @@ ) entry( - index = 62, + index = 91, label = "C_rad/ODMustO", group = """ @@ -1093,7 +1094,7 @@ ) entry( - index = 63, + index = 92, label = "C_rad/TwoDe", group = """ @@ -1106,7 +1107,7 @@ ) entry( - index = 64, + index = 93, label = "C_rad/Cs", group = """ @@ -1119,7 +1120,7 @@ ) entry( - index = 65, + index = 94, label = "C_rad/TDMustO", group = """ @@ -1132,7 +1133,7 @@ ) entry( - index = 66, + index = 95, label = "C_rad/ThreeDe", group = """ @@ -1145,7 +1146,7 @@ ) entry( - index = 215, + index = 96, label = "N3_rad", group = """ @@ -1155,7 +1156,7 @@ ) entry( - index = 216, + index = 97, label = "N3s_rad", group = """ @@ -1165,7 +1166,7 @@ ) entry( - index = 217, + index = 98, label = "NH2_rad", group = """ @@ -1177,7 +1178,7 @@ ) entry( - index = 218, + index = 99, label = "N3s_rad_pri", group = """ @@ -1189,19 +1190,19 @@ ) entry( - index = 219, + index = 100, label = "N3s_rad/H/NonDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s,S2s] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 220, + index = 101, label = "N3s_rad/H/NonDeC", group = """ @@ -1213,19 +1214,19 @@ ) entry( - index = 221, + index = 102, label = "N3s_rad/H/NonDeO", group = """ 1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 221, + index = 103, label = "N3s_rad/H/NonDeS", group = """ @@ -1237,7 +1238,7 @@ ) entry( - index = 222, + index = 104, label = "N3s_rad/H/NonDeN", group = """ @@ -1249,19 +1250,19 @@ ) entry( - index = 223, + index = 105, label = "N3s_rad/H/OneDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 224, + index = 106, label = "N3s_rad_sec", group = """ @@ -1273,11 +1274,11 @@ ) entry( - index = 225, + index = 107, label = "N3s_rad/NonDe2", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s,S2s] u0 {1,S} 3 [Cs,N3s,O2s,S2s] u0 {1,S} """, @@ -1285,11 +1286,11 @@ ) entry( - index = 226, + index = 108, label = "N3s_rad/OneDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} 3 [Cs,N3s,O2s,S2s] u0 {1,S} """, @@ -1297,11 +1298,11 @@ ) entry( - index = 227, + index = 109, label = "N3s_rad/TwoDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} """, @@ -1309,7 +1310,7 @@ ) entry( - index = 228, + index = 110, label = "N3d_rad", group = """ @@ -1319,7 +1320,7 @@ ) entry( - index = 229, + index = 111, label = "N3d_rad/C", group = """ @@ -1330,18 +1331,18 @@ ) entry( - index = 230, + index = 112, label = "N3d_rad/O", group = """ 1 *1 N3d u1 {2,D} -2 O2d u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 231, + index = 113, label = "N3d_rad/N", group = """ @@ -1352,9 +1353,9 @@ ) entry( - index = 301, + index = 114, label = "N5_rad", - group = + group = """ 1 *1 [N5sc,N5dc,N5t,N5tc,N5b] u1 """, @@ -1362,9 +1363,9 @@ ) entry( - index = 302, + index = 115, label = "N5s_rad", - group = + group = """ 1 *1 N5sc u1 p0 """, @@ -1372,30 +1373,30 @@ ) entry( - index = 303, + index = 116, label = "N5dc_rad", - group = + group = """ -1 *1 N5dc u1 p0 c+1 {2,D} {3,S} -2 R!H u0 px c0 {1,D} -3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 px c-1 {1,S} +1 *1 N5dc u1 p0 c+1 {2,D} {3,S} +2 R!H u0 c0 {1,D} +3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} """, kinetics = None, ) entry( - index = 304, + index = 117, label = "N5t_rad", - group = + group = """ -1 *1 N5tc u1 p0 cx {2,T} -2 R!H ux px cx {1,T} +1 *1 N5tc u1 p0 {2,T} +2 R!H ux {1,T} """, kinetics = None, ) entry( - index = 2, + index = 118, label = "XH_Rrad", group = """ @@ -1407,7 +1408,7 @@ ) entry( - index = 236, + index = 119, label = "XH_s_Rrad", group = """ @@ -1419,7 +1420,7 @@ ) entry( - index = 67, + index = 120, label = "Cdpri_Rrad", group = """ @@ -1431,7 +1432,7 @@ ) entry( - index = 68, + index = 121, label = "Cdpri_Csrad", group = """ @@ -1443,7 +1444,7 @@ ) entry( - index = 69, + index = 122, label = "Cdpri_Cdrad", group = """ @@ -1455,7 +1456,7 @@ ) entry( - index = 70, + index = 123, label = "Cdpri_COrad", group = """ @@ -1467,7 +1468,7 @@ ) entry( - index = 71, + index = 124, label = "Cdpri_Orad", group = """ @@ -1479,7 +1480,7 @@ ) entry( - index = 237, + index = 125, label = "Cdpri_Nrad", group = """ @@ -1491,7 +1492,7 @@ ) entry( - index = 72, + index = 126, label = "COpri_Rrad", group = """ @@ -1503,7 +1504,7 @@ ) entry( - index = 73, + index = 127, label = "COpri_Csrad", group = """ @@ -1515,7 +1516,7 @@ ) entry( - index = 74, + index = 128, label = "COpri_Cdrad", group = """ @@ -1527,7 +1528,7 @@ ) entry( - index = 75, + index = 129, label = "COpri_COrad", group = """ @@ -1539,7 +1540,7 @@ ) entry( - index = 76, + index = 130, label = "COpri_Orad", group = """ @@ -1551,7 +1552,7 @@ ) entry( - index = 238, + index = 131, label = "COpri_Nrad", group = """ @@ -1563,7 +1564,7 @@ ) entry( - index = 77, + index = 132, label = "O_Rrad", group = """ @@ -1575,7 +1576,7 @@ ) entry( - index = 78, + index = 133, label = "O_Csrad", group = """ @@ -1587,7 +1588,7 @@ ) entry( - index = 79, + index = 134, label = "O_Cdrad", group = """ @@ -1599,7 +1600,7 @@ ) entry( - index = 80, + index = 135, label = "O_COrad", group = """ @@ -1611,7 +1612,7 @@ ) entry( - index = 81, + index = 136, label = "O_Orad", group = """ @@ -1623,7 +1624,7 @@ ) entry( - index = 239, + index = 137, label = "O_Nrad", group = """ @@ -1633,9 +1634,9 @@ """, kinetics = None, ) - + entry( - index = 240, + index = 138, label = "O_Srad", group = """ @@ -1647,34 +1648,34 @@ ) entry( - index = 241, + index = 139, label = "O_SradOd", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S u1 p[0,1] {1,S} {4,D} -3 *4 H u0 {1,S} -4 [O2d,S2d] u0 {2,D} +1 *2 O u0 {2,S} {3,S} +2 *3 S u1 p[0,1] {1,S} {4,D} +3 *4 H u0 {1,S} +4 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 242, + index = 140, label = "O_SradOdOd", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S6dd u1 p0 {1,S} {4,D} {5,D} -3 *4 H u0 {1,S} -4 [O2d,S2d] u0 {2,D} -5 [O2d,S2d] u0 {2,D} +1 *2 O u0 {2,S} {3,S} +2 *3 S6dd u1 p0 {1,S} {4,D} {5,D} +3 *4 H u0 {1,S} +4 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 82, + index = 141, label = "S_Rrad", group = """ @@ -1686,7 +1687,7 @@ ) entry( - index = 83, + index = 142, label = "S_Csrad", group = """ @@ -1698,7 +1699,7 @@ ) entry( - index = 84, + index = 143, label = "S_Cdrad", group = """ @@ -1710,7 +1711,7 @@ ) entry( - index = 85, + index = 144, label = "S_Srad", group = """ @@ -1722,7 +1723,7 @@ ) entry( - index = 86, + index = 145, label = "Cmethyl_Rrad", group = """ @@ -1736,7 +1737,7 @@ ) entry( - index = 87, + index = 146, label = "Cmethyl_Csrad", group = """ @@ -1750,7 +1751,23 @@ ) entry( - index = 88, + index = 147, + label = "Cmethyl_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 148, label = "Cmethyl_Cdrad", group = """ @@ -1764,7 +1781,7 @@ ) entry( - index = 89, + index = 149, label = "Cmethyl_COrad", group = """ @@ -1778,7 +1795,7 @@ ) entry( - index = 90, + index = 150, label = "Cmethyl_Orad", group = """ @@ -1792,7 +1809,7 @@ ) entry( - index = 91, + index = 151, label = "Cmethyl_Srad", group = """ @@ -1806,7 +1823,7 @@ ) entry( - index = 240, + index = 152, label = "Cmethyl_Nrad", group = """ @@ -1820,7 +1837,7 @@ ) entry( - index = 92, + index = 153, label = "Cpri_Rrad", group = """ @@ -1834,7 +1851,7 @@ ) entry( - index = 93, + index = 154, label = "C/H2/Nd_Rrad", group = """ @@ -1848,7 +1865,7 @@ ) entry( - index = 94, + index = 155, label = "C/H2/Nd_Csrad", group = """ @@ -1862,7 +1879,23 @@ ) entry( - index = 95, + index = 156, + label = "C/H2/Nd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 157, label = "C/H2/Nd_Cdrad", group = """ @@ -1876,7 +1909,7 @@ ) entry( - index = 96, + index = 158, label = "C/H2/Nd_COrad", group = """ @@ -1890,7 +1923,7 @@ ) entry( - index = 730, + index = 159, label = "C/H2/Nd_CSrad", group = """ @@ -1904,7 +1937,7 @@ ) entry( - index = 97, + index = 160, label = "C/H2/Nd_Orad", group = """ @@ -1918,7 +1951,7 @@ ) entry( - index = 241, + index = 161, label = "C/H2/Nd_Nrad", group = """ @@ -1932,7 +1965,7 @@ ) entry( - index = 82, + index = 162, label = "C/H2/Nd_Srad", group = """ @@ -1946,7 +1979,7 @@ ) entry( - index = 98, + index = 163, label = "C/H2/De_Rrad", group = """ @@ -1960,7 +1993,7 @@ ) entry( - index = 99, + index = 164, label = "C/H2/De_Csrad", group = """ @@ -1974,7 +2007,37 @@ ) entry( - index = 100, + index = 165, + label = "C/H2/De_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 166, + label = "C/H2/Cd_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 167, label = "C/H2/De_Cdrad", group = """ @@ -1988,7 +2051,7 @@ ) entry( - index = 101, + index = 168, label = "C/H2/De_COrad", group = """ @@ -2002,7 +2065,7 @@ ) entry( - index = 102, + index = 169, label = "C/H2/De_Orad", group = """ @@ -2016,7 +2079,7 @@ ) entry( - index = 242, + index = 170, label = "C/H2/De_Nrad", group = """ @@ -2030,7 +2093,7 @@ ) entry( - index = 103, + index = 171, label = "Csec_Rrad", group = """ @@ -2044,7 +2107,7 @@ ) entry( - index = 104, + index = 172, label = "C/H/NdNd_Rrad", group = """ @@ -2058,7 +2121,7 @@ ) entry( - index = 105, + index = 173, label = "C/H/NdNd_Csrad", group = """ @@ -2072,7 +2135,23 @@ ) entry( - index = 106, + index = 174, + label = "C/H/NdMd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 175, label = "C/H/NdNd_Cdrad", group = """ @@ -2086,7 +2165,7 @@ ) entry( - index = 107, + index = 176, label = "C/H/NdNd_COrad", group = """ @@ -2100,7 +2179,7 @@ ) entry( - index = 108, + index = 177, label = "C/H/NdNd_Orad", group = """ @@ -2114,7 +2193,7 @@ ) entry( - index = 243, + index = 178, label = "C/H/NdNd_Nrad", group = """ @@ -2128,7 +2207,7 @@ ) entry( - index = 109, + index = 179, label = "C/H/NdDe_Rrad", group = """ @@ -2142,7 +2221,7 @@ ) entry( - index = 110, + index = 180, label = "C/H/NdDe_Csrad", group = """ @@ -2156,7 +2235,23 @@ ) entry( - index = 111, + index = 181, + label = "C/H/NdDe_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 182, label = "C/H/NdDe_Cdrad", group = """ @@ -2170,7 +2265,7 @@ ) entry( - index = 112, + index = 183, label = "C/H/NdDe_COrad", group = """ @@ -2184,7 +2279,7 @@ ) entry( - index = 113, + index = 184, label = "C/H/NdDe_Orad", group = """ @@ -2198,7 +2293,7 @@ ) entry( - index = 244, + index = 185, label = "C/H/NdDe_Nrad", group = """ @@ -2212,7 +2307,7 @@ ) entry( - index = 114, + index = 186, label = "C/H/DeDe_Rrad", group = """ @@ -2226,7 +2321,7 @@ ) entry( - index = 115, + index = 187, label = "C/H/DeDe_Csrad", group = """ @@ -2240,7 +2335,39 @@ ) entry( - index = 116, + index = 188, + label = "C/H/DeDe_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 189, + label = "C/H/CdCd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 190, label = "C/H/DeDe_Cdrad", group = """ @@ -2254,7 +2381,7 @@ ) entry( - index = 117, + index = 191, label = "C/H/DeDe_COrad", group = """ @@ -2268,7 +2395,7 @@ ) entry( - index = 118, + index = 192, label = "C/H/DeDe_Orad", group = """ @@ -2282,7 +2409,7 @@ ) entry( - index = 245, + index = 193, label = "C/H/DeDe_Nrad", group = """ @@ -2296,7 +2423,7 @@ ) entry( - index = 246, + index = 194, label = "NH_s_Rrad", group = """ @@ -2308,7 +2435,7 @@ ) entry( - index = 247, + index = 195, label = "N3H_s_Rrad", group = """ @@ -2320,7 +2447,7 @@ ) entry( - index = 248, + index = 196, label = "N3s/H2_s_Rrad", group = """ @@ -2333,7 +2460,7 @@ ) entry( - index = 249, + index = 197, label = "N3s/H2_s_Crad", group = """ @@ -2346,7 +2473,7 @@ ) entry( - index = 250, + index = 198, label = "N3s/H2_s_Cssrad", group = """ @@ -2359,7 +2486,7 @@ ) entry( - index = 251, + index = 199, label = "N3s/H2_s_Cdsrad", group = """ @@ -2372,7 +2499,7 @@ ) entry( - index = 252, + index = 200, label = "N3s/H2_s_Orad", group = """ @@ -2385,7 +2512,7 @@ ) entry( - index = 253, + index = 201, label = "N3s/H2_s_Nrad", group = """ @@ -2398,20 +2525,20 @@ ) entry( - index = 254, + index = 202, label = "N3s/H/NonDe_s_Rrad", group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 255, + index = 203, label = "N3s/H/Deloc_s_Rrad", group = """ @@ -2424,19 +2551,19 @@ ) entry( - index = 256, + index = 204, label = "N5H_s_Rrad", group = """ 1 *2 [N5sc,N5dc] u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 257, + index = 205, label = "XH_d_Rrad", group = """ @@ -2448,7 +2575,7 @@ ) entry( - index = 258, + index = 206, label = "CH_d_Rrad", group = """ @@ -2460,7 +2587,7 @@ ) entry( - index = 259, + index = 207, label = "Cds/H2_d_Rrad", group = """ @@ -2473,7 +2600,7 @@ ) entry( - index = 260, + index = 208, label = "Cds/H2_d_Crad", group = """ @@ -2486,7 +2613,7 @@ ) entry( - index = 261, + index = 209, label = "Cds/H2_d_N3rad", group = """ @@ -2499,7 +2626,7 @@ ) entry( - index = 262, + index = 210, label = "Cds/H2_d_N5rad", group = """ @@ -2512,47 +2639,60 @@ ) entry( - index = 263, + index = 211, label = "Cds/H2_d_N5dcrad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} +1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 N5dc u1 p0 c+1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1050, + index = 212, label = "Cds/H2_d_N5dcrad/O", - group = + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} +1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 N5dc u1 p0 c+1 {1,D} {5,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} 5 O u0 p3 c-1 {2,S} """, kinetics = None, ) entry( - index = 268, + index = 213, + label = "Cds/H/R!H", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 214, label = "Cds/H/NonDe_d_Rrad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 269, + index = 215, label = "Cds/H/Deloc_d_Rrad", group = """ @@ -2565,7 +2705,7 @@ ) entry( - index = 270, + index = 216, label = "NH_d_Rrad", group = """ @@ -2577,7 +2717,7 @@ ) entry( - index = 271, + index = 217, label = "N3d/H_d_Rrad", group = """ @@ -2589,7 +2729,7 @@ ) entry( - index = 272, + index = 218, label = "N3d/H_d_Crad", group = """ @@ -2601,7 +2741,7 @@ ) entry( - index = 273, + index = 219, label = "N3d/H_d_Nrad", group = """ @@ -2613,19 +2753,19 @@ ) entry( - index = 274, + index = 220, label = "N5dc/H_d_Rrad", group = """ 1 *2 N5dc u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 235, + index = 221, label = "XH_Rbirad", group = """ @@ -2637,7 +2777,7 @@ ) entry( - index = 277, + index = 222, label = "XH_s_Rbirad", group = """ @@ -2649,7 +2789,7 @@ ) entry( - index = 278, + index = 223, label = "CH_s_Rbirad", group = """ @@ -2661,7 +2801,7 @@ ) entry( - index = 279, + index = 224, label = "NH_s_Rbirad", group = """ @@ -2673,7 +2813,7 @@ ) entry( - index = 280, + index = 225, label = "N3H_s_Rbirad", group = """ @@ -2685,7 +2825,7 @@ ) entry( - index = 281, + index = 226, label = "N3s/H2_s_Rbirad", group = """ @@ -2698,7 +2838,7 @@ ) entry( - index = 282, + index = 227, label = "N3s/H2_s_Cbirad", group = """ @@ -2711,7 +2851,7 @@ ) entry( - index = 283, + index = 228, label = "N3s/H2_s_Nbirad", group = """ @@ -2724,20 +2864,20 @@ ) entry( - index = 284, + index = 229, label = "N3s/H/NonDe_s_Rbirad", group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 285, + index = 230, label = "N3s/H/Deloc_s_Rbirad", group = """ @@ -2750,11 +2890,11 @@ ) entry( - index = 286, + index = 231, label = "N5H_s_Rbirad", group = """ -1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} +1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} 3 *4 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -2763,7 +2903,7 @@ ) entry( - index = 287, + index = 232, label = "XH_d_Rbirad", group = """ @@ -2774,117 +2914,6 @@ kinetics = None, ) - -entry( - index = 287, - label = "Cmethyl_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H2/Nd_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H2/De_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H/NdMd_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - - -entry( - index = 287, - label = "C/H/NdDe_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H/DeDe_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 288, - label = "Cds/H/R!H", - group = -""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - tree( """ L1: Y_rad_birad_trirad_quadrad @@ -3053,6 +3082,7 @@ L5: C/H2/De_Rrad L6: C/H2/De_Csrad L7: C/H2/De_Csrad/H/Cd + L7: C/H2/Cd_Csrad L6: C/H2/De_Cdrad L6: C/H2/De_COrad L6: C/H2/De_Orad @@ -3075,6 +3105,7 @@ L5: C/H/DeDe_Rrad L6: C/H/DeDe_Csrad L7: C/H/DeDe_Csrad/H/Cd + L8: C/H/CdCd_Csrad/H/Cd L6: C/H/DeDe_Cdrad L6: C/H/DeDe_COrad L6: C/H/DeDe_Orad @@ -3151,12 +3182,12 @@ ) forbidden( - label = "O_Orad", + label = "O_Srad", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} +1 *2 [O,S] u0 p2 {2,S} {3,S} +2 *3 [O,S] u1 p2 {1,S} +3 *4 H u0 {1,S} """, shortDesc = u"""""", longDesc = @@ -3166,12 +3197,12 @@ ) forbidden( - label = "XH_birad_singlet", + label = "XH_N_birad_singlet", group = """ -1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H ux {1,[S,D]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -3181,12 +3212,12 @@ ) forbidden( - label = "XH_quadrad_singlet", + label = "XH_birad_singlet", group = """ -1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -3196,12 +3227,12 @@ ) forbidden( - label = "XH_N_birad_singlet", + label = "XH_quadrad_singlet", group = """ -1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/Disproportionation/rules.py b/input/kinetics/families/Disproportionation/rules.py index 2e4ccb3814..7a4d81cd79 100644 --- a/input/kinetics/families/Disproportionation/rules.py +++ b/input/kinetics/families/Disproportionation/rules.py @@ -32,7 +32,7 @@ Tmin = (700, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", longDesc = u""" @@ -66,7 +66,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -94,7 +94,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -121,7 +121,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] Literature review.""", longDesc = u""" @@ -148,7 +148,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -191,7 +191,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -220,7 +220,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -250,7 +250,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -277,7 +277,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -305,7 +305,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -334,7 +334,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -363,7 +363,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -390,7 +390,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -417,7 +417,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al [95] literature review.""", longDesc = u""" @@ -443,7 +443,7 @@ Tmin = (500, 'K'), Tmax = (900, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", longDesc = u""" @@ -476,7 +476,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -505,7 +505,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3, 1dhr""", ) @@ -520,7 +520,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -547,7 +547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = u""" @@ -578,7 +578,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -609,7 +609,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -640,7 +640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", longDesc = u""" @@ -660,7 +660,6 @@ """, ) - entry( index = 506, label = "C_rad/H2/Cd;C/H2/Nd_Csrad", @@ -672,7 +671,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -702,7 +701,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", ) @@ -717,7 +716,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -745,7 +744,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = u""" @@ -762,7 +761,6 @@ """, ) - entry( index = 508, label = "C_rad/H/NonDeC;C/H2/Nd_Csrad", @@ -774,7 +772,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -804,7 +802,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -834,7 +832,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -856,17 +854,13 @@ kinetics = ArrheniusEP( A = (6.44e+08, 'cm^3/(mol*s)'), n = 1.19, - alpha = 0.0, + alpha = 0, E0 = (0.51, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Very rough based on R_Recomb #491""", - longDesc = -u""" - -""", ) entry( @@ -880,7 +874,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -903,16 +897,13 @@ kinetics = ArrheniusEP( A = (6.44e+08, 'cm^3/(mol*s)'), n = 1.19, - alpha = 0.0, + alpha = 0, E0 = (0.51, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Very rough based on R_Recomb #491""", - longDesc = -u""" -""", ) entry( @@ -926,7 +917,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -953,7 +944,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -984,7 +975,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1013,7 +1004,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1043,7 +1034,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1071,7 +1062,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1101,7 +1092,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1134,7 +1125,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -1163,7 +1154,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1195,7 +1186,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1228,7 +1219,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1255,7 +1246,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1283,7 +1274,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -1309,6 +1300,213 @@ """, ) +entry( + index = 526, + label = "C_methyl;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 + +pg.257: Discussion on evaluated data + +Entry 47,16(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.03. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. +NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near + +the beginning of the review article (summarizing all reported data) and in the NIST +online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the +geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl +combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). +Multiplying by 0.03 results in the recommended rate coefficient expression. +MRH 31-Aug-2009 +""", +) + +entry( + index = 527, + label = "C_rad/H2/Cs;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 + +pg.259: Discussion on evaluated data + +Entry 47,17(a): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.047 (James and Troughton) +and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric +mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. +MRH 31-Aug-2009 +""", +) + +entry( + index = 528, + label = "C_rad/H2/Cd;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (8.43e+10, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 + +pg.271-272: Discussion on evaluated data + +Entry 47,47(b): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) +and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results +of Tulloch et al. +MRH 31-Aug-2009 +""", +) + +entry( + index = 529, + label = "C_rad/H/NonDeC;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 + +pg.268: Discussion on evaluated data + +Entry 47,42(b): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 +""", +) + +entry( + index = 530, + label = "C_rad/Cs3;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 + +pg.269: Discussion on evaluated data + +Entry 47,44(b): No data available at the time. Recommended rate coefficient expression + +based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing +Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. +MRH 31-Aug-2009 +""", +) + +entry( + index = 531, + label = "Cd_pri_rad;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 + +pg.261-262: Discussion on evaluated data + +Entry 47,19(d): No data available at the time. Author recommends a rate coefficient + +of 4x10^-12 cm3/molecule/s for the disproportionation rxn. +MRH 31-Aug-2009 +""", +) + +entry( + index = 532, + label = "O_pri_rad;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: OH + C3H5 --> H2C=C=CH2 + H2O + +pg.253: Discussion on evaluated data + +Entry 47,6(a): No data available at the time. Author recommends a rate coefficient + +of 1x10^-11 cm3/molecule/s, based on "comparable rxns". +MRH 31-Aug-2009 +""", +) entry( index = 533, @@ -1320,7 +1518,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Atkinson et al [98] literature review.""", longDesc = u""" @@ -1347,7 +1545,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Atkinson et al [98] literature review.""", longDesc = u""" @@ -1375,7 +1573,7 @@ Tmin = (200, 'K'), Tmax = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""DeMore et al [183] literature review.""", longDesc = u""" @@ -1403,7 +1601,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Grotheer et al [189].""", longDesc = u""" @@ -1433,7 +1631,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1460,7 +1658,7 @@ E0 = (0, 'kcal/mol'), Tmin = (295, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Edelbuttel-Einhaus et al [190].""", longDesc = u""" @@ -1493,7 +1691,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1521,7 +1719,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Pagsberg et al [191].""", longDesc = u""" @@ -1555,7 +1753,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1584,7 +1782,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1613,7 +1811,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -1642,7 +1840,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1678,7 +1876,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -1705,7 +1903,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1737,7 +1935,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1766,7 +1964,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1795,7 +1993,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1824,7 +2022,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1853,7 +2051,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1881,7 +2079,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tycholiz et al [A].""", ) @@ -1896,7 +2094,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -1904,19 +2102,19 @@ index = 555, label = "O2b;O_Csrad", kinetics = ArrheniusEP( - A = (3.7E+16, 'cm^3/(mol*s)'), + A = (3.7e+16, 'cm^3/(mol*s)'), n = -1.63, alpha = 0, E0 = (3.4, 'kcal/mol'), Tmin = (250, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""S.S. Merchant estimate""", longDesc = u""" Estimate on basis of C3H7 + O2 rate from NIST kinetic datbase, Measurements, Theory, and Modeling of OH Formation in Ethyl + O2 and Propyl + O2 Reactions -ref: DOI: 10.1021/jp0221946 +ref: DOI: 10.1021/jp0221946 """, ) @@ -1924,14 +2122,14 @@ index = 555, label = "O2b;Cmethyl_Csrad/H/Cd", kinetics = ArrheniusEP( - A = (7.23E+12, 'cm^3/(mol*s)','*|/',10), + A = (7.23e+12, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (22.0, 'kcal/mol'), + E0 = (22, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""S.S. Merchant estimate""", longDesc = u""" @@ -1940,7 +2138,6 @@ """, ) - entry( index = 556, label = "O2b;XH_Rrad_birad", @@ -1952,12 +2149,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = 'A.G. Vandeputte estimated value', + rank = 10, + shortDesc = u"""A.G. Vandeputte estimated value""", ) - - entry( index = 556, label = "Y_rad_birad_trirad_quadrad;Cdpri_Csrad", @@ -1969,7 +2164,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -1984,7 +2179,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -1999,7 +2194,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2014,7 +2209,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2029,7 +2224,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2044,7 +2239,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2059,219 +2254,10 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) - -entry( - index = 526, - label = "C_methyl;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 - -pg.257: Discussion on evaluated data - -Entry 47,16(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.03. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. -NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near - -the beginning of the review article (summarizing all reported data) and in the NIST -online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the -geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl -combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). -Multiplying by 0.03 results in the recommended rate coefficient expression. -MRH 31-Aug-2009 -""", -) - -entry( - index = 527, - label = "C_rad/H2/Cs;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 - -pg.259: Discussion on evaluated data - -Entry 47,17(a): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.047 (James and Troughton) -and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric -mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 528, - label = "C_rad/H2/Cd;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (8.43e+10, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 - -pg.271-272: Discussion on evaluated data - -Entry 47,47(b): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) -and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results -of Tulloch et al. -MRH 31-Aug-2009 -""", -) - -entry( - index = 529, - label = "C_rad/H/NonDeC;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 - -pg.268: Discussion on evaluated data - -Entry 47,42(b): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 530, - label = "C_rad/Cs3;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 - -pg.269: Discussion on evaluated data - -Entry 47,44(b): No data available at the time. Recommended rate coefficient expression - -based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing -Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 531, - label = "Cd_pri_rad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 - -pg.261-262: Discussion on evaluated data - -Entry 47,19(d): No data available at the time. Author recommends a rate coefficient - -of 4x10^-12 cm3/molecule/s for the disproportionation rxn. -MRH 31-Aug-2009 -""", -) - -entry( - index = 532, - label = "O_pri_rad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: OH + C3H5 --> H2C=C=CH2 + H2O - -pg.253: Discussion on evaluated data - -Entry 47,6(a): No data available at the time. Author recommends a rate coefficient - -of 1x10^-11 cm3/molecule/s, based on "comparable rxns". -MRH 31-Aug-2009 -""", -) - entry( index = 600, label = "NH2_rad;O_Orad", @@ -3383,20 +3369,20 @@ index = 658, label = "C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd", kinetics = ArrheniusEP( - A = (5E+10, 'cm^3/(mol*s)'), + A = (5e+10, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by S.S. Merchant""", longDesc = -""" +u""" Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. -""" +""", ) diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index 881e5a6f2c..b9ec9d39c0 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -1,3 +1,20 @@ +C2H2_1 +1 *3 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +HO2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + CH2O 1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} 2 *2 O u0 p2 c0 {1,D} @@ -18,22 +35,6 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 *4 H u0 p0 c0 {2,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 *4 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -O2 -multiplicity 3 -1 *1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -HO2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *4 H u0 p0 c0 {1,S} - C2H3 multiplicity 2 1 *3 C u1 p0 c0 {2,S} {3,D} @@ -42,9 +43,9 @@ multiplicity 2 4 *4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} -C2H2_1 -1 *3 C u0 p0 c0 {2,T} {3,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *4 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index 4b910cbc3f..230d348623 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H + CH3O <=> C2H2 + CH2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (3.61e+13, 'cm^3/(mol*s)', '*|/', 5), n = 0, @@ -19,7 +19,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -38,18 +38,18 @@ ) entry( - index = 2, + index = 1, label = "C2H3 + O2 = C2H2_1 + HO2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.04E+16, 'cm^3/(mol*s)','*|/',5), + A = (1.04e+16, 'cm^3/(mol*s)', '*|/', 5), n = -1.26, Ea = (3.31, 'kcal/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""S.S. Merchant estimate""", longDesc = u""" @@ -58,3 +58,4 @@ Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 """, ) + diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py index 7340b5dce5..b9babb3358 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py @@ -13,6 +13,7 @@ reverse = "HO2_concerted_addition" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*5'], ['BREAK_BOND', '*2', 1, '*3'], @@ -23,7 +24,7 @@ ]) entry( - index = 1, + index = 0, label = "R2OO", group = """ @@ -37,7 +38,7 @@ ) entry( - index = 2, + index = 1, label = "R2OO_0H", group = """ @@ -51,7 +52,7 @@ ) entry( - index = 3, + index = 2, label = "R2OO_0H_2H", group = """ @@ -67,7 +68,7 @@ ) entry( - index = 4, + index = 3, label = "R2OO_O", group = """ @@ -81,7 +82,7 @@ ) entry( - index = 5, + index = 4, label = "R2OO_O_HNd", group = """ @@ -97,7 +98,7 @@ ) entry( - index = 6, + index = 5, label = "R2OO_2H", group = """ @@ -113,7 +114,7 @@ ) entry( - index = 7, + index = 6, label = "R2OO_2H_2H", group = """ @@ -131,7 +132,7 @@ ) entry( - index = 4, + index = 7, label = "R2OO_2H_HNd", group = """ @@ -149,7 +150,7 @@ ) entry( - index = 5, + index = 8, label = "R2OO_2H_HDe", group = """ @@ -167,7 +168,7 @@ ) entry( - index = 10, + index = 9, label = "R2OO_2H_HCd", group = """ @@ -186,7 +187,7 @@ ) entry( - index = 11, + index = 10, label = "R2OO_2H_NdNd", group = """ @@ -204,7 +205,7 @@ ) entry( - index = 8, + index = 11, label = "R2OO_2H_NdDe", group = """ @@ -222,7 +223,7 @@ ) entry( - index = 9, + index = 12, label = "R2OO_2H_DeDe", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 10, + index = 13, label = "R2OO_HNd", group = """ @@ -256,7 +257,7 @@ ) entry( - index = 11, + index = 14, label = "R2OO_HNd_2H", group = """ @@ -274,7 +275,7 @@ ) entry( - index = 12, + index = 15, label = "R2OO_HNd_HNd", group = """ @@ -292,7 +293,7 @@ ) entry( - index = 13, + index = 16, label = "R2OO_HNd_HDe", group = """ @@ -310,7 +311,7 @@ ) entry( - index = 14, + index = 17, label = "R2OO_HNd_NdNd", group = """ @@ -328,7 +329,7 @@ ) entry( - index = 15, + index = 18, label = "R2OO_HNd_NdDe", group = """ @@ -346,7 +347,7 @@ ) entry( - index = 16, + index = 19, label = "R2OO_HNd_DeDe", group = """ @@ -364,7 +365,7 @@ ) entry( - index = 17, + index = 20, label = "R2OO_HDe", group = """ @@ -380,7 +381,7 @@ ) entry( - index = 18, + index = 21, label = "R2OO_HDe_2H", group = """ @@ -398,7 +399,7 @@ ) entry( - index = 19, + index = 22, label = "R2OO_HDe_HNd", group = """ @@ -416,7 +417,7 @@ ) entry( - index = 20, + index = 23, label = "R2OO_HDe_HDe", group = """ @@ -434,7 +435,7 @@ ) entry( - index = 21, + index = 24, label = "R2OO_HDe_NdNd", group = """ @@ -452,7 +453,7 @@ ) entry( - index = 22, + index = 25, label = "R2OO_HDe_NdDe", group = """ @@ -470,7 +471,7 @@ ) entry( - index = 23, + index = 26, label = "R2OO_HDe_DeDe", group = """ @@ -488,7 +489,7 @@ ) entry( - index = 24, + index = 27, label = "R2OO_NdNd", group = """ @@ -504,7 +505,7 @@ ) entry( - index = 25, + index = 28, label = "R2OO_NdNd_2H", group = """ @@ -522,7 +523,7 @@ ) entry( - index = 26, + index = 29, label = "R2OO_NdNd_HNd", group = """ @@ -540,7 +541,7 @@ ) entry( - index = 27, + index = 30, label = "R2OO_NdNd_HDe", group = """ @@ -558,7 +559,7 @@ ) entry( - index = 28, + index = 31, label = "R2OO_NdNd_NdNd", group = """ @@ -576,7 +577,7 @@ ) entry( - index = 29, + index = 32, label = "R2OO_NdNd_NdDe", group = """ @@ -594,7 +595,7 @@ ) entry( - index = 30, + index = 33, label = "R2OO_NdNd_DeDe", group = """ @@ -612,7 +613,7 @@ ) entry( - index = 31, + index = 34, label = "R2OO_NdDe", group = """ @@ -628,7 +629,7 @@ ) entry( - index = 32, + index = 35, label = "R2OO_NdDe_2H", group = """ @@ -646,7 +647,7 @@ ) entry( - index = 33, + index = 36, label = "R2OO_NdDe_HNd", group = """ @@ -664,7 +665,7 @@ ) entry( - index = 34, + index = 37, label = "R2OO_NdDe_HDe", group = """ @@ -682,7 +683,7 @@ ) entry( - index = 35, + index = 38, label = "R2OO_NdDe_NdNd", group = """ @@ -700,7 +701,7 @@ ) entry( - index = 36, + index = 39, label = "R2OO_NdDe_NdDe", group = """ @@ -718,7 +719,7 @@ ) entry( - index = 37, + index = 40, label = "R2OO_NdDe_DeDe", group = """ @@ -736,7 +737,7 @@ ) entry( - index = 38, + index = 41, label = "R2OO_DeDe", group = """ @@ -752,7 +753,7 @@ ) entry( - index = 39, + index = 42, label = "R2OO_DeDe_2H", group = """ @@ -770,7 +771,7 @@ ) entry( - index = 40, + index = 43, label = "R2OO_DeDe_HNd", group = """ @@ -788,7 +789,7 @@ ) entry( - index = 41, + index = 44, label = "R2OO_DeDe_HDe", group = """ @@ -806,7 +807,7 @@ ) entry( - index = 42, + index = 45, label = "R2OO_DeDe_NdNd", group = """ @@ -824,7 +825,7 @@ ) entry( - index = 43, + index = 46, label = "R2OO_DeDe_NdDe", group = """ @@ -842,7 +843,7 @@ ) entry( - index = 44, + index = 47, label = "R2OO_DeDe_DeDe", group = """ diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py index 76da04f2d8..a6641afad7 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py @@ -35,7 +35,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -50,7 +50,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -65,7 +65,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -80,7 +80,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -95,7 +95,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -110,7 +110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -125,7 +125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -140,7 +140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -155,7 +155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -170,7 +170,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", longDesc = u""" @@ -205,7 +205,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Same as node 845 (MRH assumption)""", longDesc = u""" @@ -230,7 +230,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", longDesc = u""" @@ -281,7 +281,7 @@ Tmin = (200, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Hermans et al. 2005 (doi:10.1021/jp044080v) G2M calculations""", longDesc = u""" @@ -303,7 +303,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -318,7 +318,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -333,7 +333,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -348,7 +348,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -363,7 +363,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -378,7 +378,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -393,7 +393,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -408,7 +408,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -423,7 +423,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -438,7 +438,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -453,7 +453,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -468,7 +468,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -483,7 +483,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -498,7 +498,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -513,7 +513,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -528,7 +528,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -543,7 +543,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -558,7 +558,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -573,7 +573,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""BMK/cbsb7, HO""", ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py index 7448bfe50f..3a91c6b67c 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H3O3 <=> C2H2O + HO2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2.6e+09, 's^-1', '*|/', 2.51189), n = 1.2, @@ -18,14 +18,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "14", - pages = """1131-1155""", - year = "2012", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'14'", + pages = """'1131-1155'""", + year = "'2012'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 67ad1c19bc..58cecbd078 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -9,6 +9,7 @@ template(reactants=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], products=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*2', 1, '*3'], @@ -17,21 +18,220 @@ ]) entry( - index = 1, + index = 0, label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", group = "OR{Xtrirad_H, Xbirad_H, Xrad_H, X_H}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_birad_trirad_quadrad", group = "OR{Y_rad, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", kinetics = None, ) +entry( + index = 2, + label = "Xtrirad_H", + group = "OR{C_quartet_H, C_doublet_H}", + kinetics = None, +) + entry( index = 3, + label = "C_quartet_H", + group = +""" +1 *1 C u3 p0 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_doublet_H", + group = +""" +1 *1 C u1 p1 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Xbirad_H", + group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", + kinetics = None, +) + +entry( + index = 6, + label = "CH2_triplet_H", + group = +""" +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CH2_singlet_H", + group = +""" +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "NH_triplet_H", + group = +""" +1 *1 N u2 p1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "NH_singlet_H", + group = +""" +1 *1 N u0 p2 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Xrad_H", + group = +""" +1 *1 R!H u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "C_rad_H", + group = +""" +1 *1 C u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "CH3_rad_H", + group = +""" +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Cs/H2/OneDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "OH_rad_H", + group = +""" +1 *1 O u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Srad_H", + group = +""" +1 *1 S u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "N3s_rad_H", + group = +""" +1 *1 N3s u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "NH2_rad_H", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "N3s_rad_H_pri", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [C,N,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "N3s_rad_H/H/NonDeN", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, label = "X_H", group = """ @@ -42,7 +242,7 @@ ) entry( - index = 4, + index = 21, label = "H2", group = """ @@ -53,7 +253,7 @@ ) entry( - index = 5, + index = 22, label = "Ct_H", group = """ @@ -65,7 +265,7 @@ ) entry( - index = 457, + index = 23, label = "Ct/H/NonDeC", group = """ @@ -77,7 +277,7 @@ ) entry( - index = 458, + index = 24, label = "Ct/H/NonDeN", group = """ @@ -89,7 +289,7 @@ ) entry( - index = 6, + index = 25, label = "O_H", group = """ @@ -101,7 +301,7 @@ ) entry( - index = 7, + index = 26, label = "O_pri", group = """ @@ -113,7 +313,7 @@ ) entry( - index = 8, + index = 27, label = "O_sec", group = """ @@ -125,7 +325,7 @@ ) entry( - index = 9, + index = 28, label = "O/H/NonDeC", group = """ @@ -137,7 +337,7 @@ ) entry( - index = 10, + index = 29, label = "O/H/NonDeO", group = """ @@ -149,7 +349,7 @@ ) entry( - index = 11, + index = 30, label = "H2O2", group = """ @@ -162,7 +362,7 @@ ) entry( - index = 12, + index = 31, label = "ROOH_pri", group = """ @@ -178,7 +378,7 @@ ) entry( - index = 13, + index = 32, label = "ROOH_sec", group = """ @@ -194,7 +394,7 @@ ) entry( - index = 14, + index = 33, label = "ROOH_ter", group = """ @@ -210,7 +410,7 @@ ) entry( - index = 471, + index = 34, label = "O/H/NonDeN", group = """ @@ -222,19 +422,19 @@ ) entry( - index = 15, + index = 35, label = "O/H/OneDe", group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 454, + index = 36, label = "O/H/OneDeC", group = """ @@ -246,19 +446,19 @@ ) entry( - index = 455, + index = 37, label = "O/H/OneDeN", group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} 3 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 499, + index = 38, label = "OSrad_O_H", group = """ @@ -270,7 +470,7 @@ ) entry( - index = 16, + index = 39, label = "Orad_O_H", group = """ @@ -282,7 +482,7 @@ ) entry( - index = 498, + index = 40, label = "Srad_O_H", group = """ @@ -294,7 +494,7 @@ ) entry( - index = 17, + index = 41, label = "S_H", group = """ @@ -305,7 +505,7 @@ ) entry( - index = 18, + index = 42, label = "S_pri", group = """ @@ -317,19 +517,19 @@ ) entry( - index = 19, + index = 43, label = "S/H/single", group = """ -1 *1 S u0 px {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 44, label = "S/H/NonDeC", group = """ @@ -341,7 +541,7 @@ ) entry( - index = 21, + index = 45, label = "S/H/NonDeS", group = """ @@ -353,7 +553,7 @@ ) entry( - index = 500, + index = 46, label = "S/H/NonDeN", group = """ @@ -365,7 +565,7 @@ ) entry( - index = 501, + index = 47, label = "S/H/NonDeO", group = """ @@ -377,7 +577,7 @@ ) entry( - index = 22, + index = 48, label = "S/H/OneDe", group = """ @@ -389,7 +589,7 @@ ) entry( - index = 23, + index = 49, label = "S/H/Ct", group = """ @@ -401,7 +601,7 @@ ) entry( - index = 24, + index = 50, label = "S/H/Cb", group = """ @@ -413,7 +613,7 @@ ) entry( - index = 25, + index = 51, label = "S/H/CO", group = """ @@ -425,45 +625,45 @@ ) entry( - index = 26, + index = 52, label = "S/H/Cd", group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 27, + index = 53, label = "S/H/CS", group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {4,D} -4 S u0 px {3,D} +2 *2 H u0 {1,S} +3 CS u0 {1,S} {4,D} +4 S u0 {3,D} """, kinetics = None, ) entry( - index = 28, + index = 54, label = "S/H/Rad", group = """ -1 *1 S u0 px {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u1 {1,S} +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u1 {1,S} """, kinetics = None, ) entry( - index = 29, + index = 55, label = "S/H/CRad", group = """ @@ -475,7 +675,7 @@ ) entry( - index = 30, + index = 56, label = "S/H/SRad", group = """ @@ -487,7 +687,7 @@ ) entry( - index = 31, + index = 57, label = "S/H/NRad", group = """ @@ -499,7 +699,7 @@ ) entry( - index = 32, + index = 58, label = "S/H/ORad", group = """ @@ -511,19 +711,19 @@ ) entry( - index = 33, + index = 59, label = "S/H/MulBondRad", group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [Cd,CO,CS] u1 {1,S} +2 *2 H u0 {1,S} +3 [Cd,CO,CS] u1 {1,S} """, kinetics = None, ) entry( - index = 34, + index = 60, label = "S/H/CORad", group = """ @@ -535,7 +735,7 @@ ) entry( - index = 35, + index = 61, label = "S/H/CdRad", group = """ @@ -548,7 +748,7 @@ ) entry( - index = 36, + index = 62, label = "S/H/CSRad", group = """ @@ -561,273 +761,273 @@ ) entry( - index = 502, + index = 63, label = "S/H/double", group = """ 1 *1 S u0 p[0,1] {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 503, + index = 64, label = "S/H/double_val4", group = """ 1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 504, + index = 65, label = "S/H/double_val4C", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 C ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( - index = 505, + index = 66, label = "S/H/double_val4N", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( - index = 506, + index = 67, label = "S/H/double_val4S", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 S ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( - index = 507, + index = 68, label = "S/H/double_val4O", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O ux {1,D} """, kinetics = None, ) entry( - index = 508, + index = 69, label = "S/H/double_val6", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 509, + index = 70, label = "S/H/double_val6C", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 C ux {1,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( - index = 510, + index = 71, label = "S/H/double_val6N", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N ux {1,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( - index = 511, + index = 72, label = "S/H/double_val6S", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 S ux {1,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( - index = 512, + index = 73, label = "S/H/double_val6O", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O u0 {1,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} """, kinetics = None, ) entry( - index = 513, + index = 74, label = "S/H/twoDoubles", group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} -4 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +4 R!H ux {1,D} """, kinetics = None, ) entry( - index = 514, + index = 75, label = "S/H/twoDoublesOO", group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} -2 *2 H u0 {1,S} -3 O u0 {1,D} -4 O u0 {1,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} +4 O u0 {1,D} """, kinetics = None, ) entry( - index = 515, + index = 76, label = "S/H/triple", group = """ 1 *1 S u0 p[0,1] {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 516, + index = 77, label = "S/H/triple_val4", group = """ 1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 517, + index = 78, label = "S/H/triple_val4C", group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 C ux {1,T} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( - index = 518, + index = 79, label = "S/H/triple_val4N", group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 N u0 {1,T} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} """, kinetics = None, ) entry( - index = 519, + index = 80, label = "S/H/triple_val4S", group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 S ux p[0,1] {1,T} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( - index = 521, + index = 81, label = "S/H/triple_val6", group = """ 1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 522, + index = 82, label = "S/H/triple_val6C", group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 C ux {1,T} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( - index = 523, + index = 83, label = "S/H/triple_val6N", group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 N u0 {1,T} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} """, kinetics = None, ) entry( - index = 524, + index = 84, label = "S/H/triple_val6S", group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 S ux p[0,1] {1,T} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( - index = 28, + index = 85, label = "Cd_H", group = """ @@ -840,7 +1040,7 @@ ) entry( - index = 29, + index = 86, label = "Cd_pri", group = """ @@ -854,7 +1054,7 @@ ) entry( - index = 459, + index = 87, label = "Cd/H2/NonDeC", group = """ @@ -868,7 +1068,7 @@ ) entry( - index = 460, + index = 88, label = "Cd/H2/NonDeN", group = """ @@ -882,7 +1082,7 @@ ) entry( - index = 30, + index = 89, label = "Cd_sec", group = """ @@ -896,7 +1096,7 @@ ) entry( - index = 31, + index = 90, label = "Cd/H/NonDeC", group = """ @@ -910,7 +1110,7 @@ ) entry( - index = 32, + index = 91, label = "Cd/H/NonDeO", group = """ @@ -924,7 +1124,7 @@ ) entry( - index = 33, + index = 92, label = "Cd/H/NonDeS", group = """ @@ -938,21 +1138,21 @@ ) entry( - index = 404, + index = 93, label = "Cd/H/NonDeN", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} 4 [N3s,N5sc] u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 34, + index = 94, label = "Cd/H/OneDe", group = """ @@ -966,7 +1166,7 @@ ) entry( - index = 35, + index = 95, label = "Cd/H/Ct", group = """ @@ -980,7 +1180,7 @@ ) entry( - index = 36, + index = 96, label = "Cd/H/Cb", group = """ @@ -994,7 +1194,7 @@ ) entry( - index = 37, + index = 97, label = "Cd/H/CO", group = """ @@ -1008,7 +1208,7 @@ ) entry( - index = 38, + index = 98, label = "Cd/H/Cd", group = """ @@ -1023,7 +1223,7 @@ ) entry( - index = 39, + index = 99, label = "Cd/H/CS", group = """ @@ -1037,7 +1237,7 @@ ) entry( - index = 405, + index = 100, label = "Cd/H/DeN", group = """ @@ -1051,7 +1251,7 @@ ) entry( - index = 40, + index = 101, label = "Cd_allenic", group = """ @@ -1064,7 +1264,7 @@ ) entry( - index = 41, + index = 102, label = "Cd_Cdd/H2", group = """ @@ -1077,7 +1277,7 @@ ) entry( - index = 40, + index = 103, label = "Cb_H", group = """ @@ -1090,7 +1290,7 @@ ) entry( - index = 41, + index = 104, label = "CO_H", group = """ @@ -1103,7 +1303,7 @@ ) entry( - index = 42, + index = 105, label = "CO_pri", group = """ @@ -1116,7 +1316,7 @@ ) entry( - index = 43, + index = 106, label = "CO_sec", group = """ @@ -1129,7 +1329,7 @@ ) entry( - index = 44, + index = 107, label = "CO/H/NonDe", group = """ @@ -1142,7 +1342,7 @@ ) entry( - index = 45, + index = 108, label = "CO/H/Cs", group = """ @@ -1155,7 +1355,7 @@ ) entry( - index = 46, + index = 109, label = "CO/H/Cs\Cs|Cs", group = """ @@ -1170,20 +1370,20 @@ ) entry( - index = 47, + index = 110, label = "CO/H/OneDe", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 111, label = "CS_H", group = """ @@ -1196,7 +1396,7 @@ ) entry( - index = 49, + index = 112, label = "CS_pri", group = """ @@ -1209,7 +1409,7 @@ ) entry( - index = 50, + index = 113, label = "CS_sec", group = """ @@ -1222,7 +1422,7 @@ ) entry( - index = 51, + index = 114, label = "CS/H/NonDeC", group = """ @@ -1235,7 +1435,7 @@ ) entry( - index = 52, + index = 115, label = "CS/H/NonDeO", group = """ @@ -1248,7 +1448,7 @@ ) entry( - index = 53, + index = 116, label = "CS/H/NonDeS", group = """ @@ -1261,7 +1461,7 @@ ) entry( - index = 54, + index = 117, label = "CS/H/OneDe", group = """ @@ -1274,7 +1474,7 @@ ) entry( - index = 55, + index = 118, label = "CS/H/Ct", group = """ @@ -1287,7 +1487,7 @@ ) entry( - index = 56, + index = 119, label = "CS/H/Cb", group = """ @@ -1300,7 +1500,7 @@ ) entry( - index = 57, + index = 120, label = "CS/H/CO", group = """ @@ -1313,7 +1513,7 @@ ) entry( - index = 58, + index = 121, label = "CS/H/Cd", group = """ @@ -1327,7 +1527,7 @@ ) entry( - index = 59, + index = 122, label = "CS/H/CS", group = """ @@ -1341,7 +1541,7 @@ ) entry( - index = 60, + index = 123, label = "Cs_H", group = """ @@ -1355,7 +1555,7 @@ ) entry( - index = 61, + index = 124, label = "C_methane", group = """ @@ -1369,7 +1569,7 @@ ) entry( - index = 62, + index = 125, label = "C_pri", group = """ @@ -1383,7 +1583,7 @@ ) entry( - index = 63, + index = 126, label = "C/H3/Cs", group = """ @@ -1397,7 +1597,7 @@ ) entry( - index = 64, + index = 127, label = "C/H3/Cs\H3", group = """ @@ -1414,7 +1614,7 @@ ) entry( - index = 65, + index = 128, label = "C/H3/Cs\OneNonDe", group = """ @@ -1431,7 +1631,7 @@ ) entry( - index = 66, + index = 129, label = "C/H3/Cs\H2\Cs", group = """ @@ -1448,25 +1648,25 @@ ) entry( - index = 67, + index = 130, label = "C/H3/Cs\H2\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} -7 H u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} {9,S} +7 H u0 {2,S} +8 H u0 {2,S} 9 [O,S] u0 {6,S} """, kinetics = None, ) entry( - index = 68, + index = 131, label = "C/H3/Cs\H2\O", group = """ @@ -1483,7 +1683,7 @@ ) entry( - index = 69, + index = 132, label = "C/H3/Cs\TwoNonDe", group = """ @@ -1500,7 +1700,7 @@ ) entry( - index = 70, + index = 133, label = "C/H3/Cs\H\Cs\O", group = """ @@ -1517,7 +1717,7 @@ ) entry( - index = 71, + index = 134, label = "C/H3/Cs\H\Cs\Cs|O", group = """ @@ -1535,7 +1735,43 @@ ) entry( - index = 72, + index = 135, + label = "C/H3/Cs\TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cd,CO,Cb,Ct] u0 {2,S} +7 [Cd,CO,Cb,Ct] u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 136, + label = "1_methyl_CPD", + group = +""" +1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cs u0 {1,S} {2,S} {5,S} {10,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +10 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 137, label = "C/H3/O", group = """ @@ -1549,7 +1785,7 @@ ) entry( - index = 73, + index = 138, label = "C/H3/S", group = """ @@ -1563,7 +1799,7 @@ ) entry( - index = 74, + index = 139, label = "C/H3/OneDe", group = """ @@ -1577,7 +1813,7 @@ ) entry( - index = 75, + index = 140, label = "C/H3/Ct", group = """ @@ -1591,7 +1827,7 @@ ) entry( - index = 76, + index = 141, label = "C/H3/Cb", group = """ @@ -1605,7 +1841,7 @@ ) entry( - index = 77, + index = 142, label = "C/H3/CO", group = """ @@ -1619,7 +1855,7 @@ ) entry( - index = 1177, + index = 143, label = "C/H3/CS", group = """ @@ -1633,7 +1869,7 @@ ) entry( - index = 78, + index = 144, label = "C/H3/Cd", group = """ @@ -1648,7 +1884,43 @@ ) entry( - index = 79, + index = 145, + label = "2_methyl_CPD", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {2,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 146, + label = "3_methyl_CPD", + group = +""" +1 *1 Cs u0 {3,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {1,S} {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {2,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 147, label = "C/H3/Cd\H_Cd\H2", group = """ @@ -1666,7 +1938,7 @@ ) entry( - index = 80, + index = 148, label = "C/H3/Cd\H_Cd\H\Cs", group = """ @@ -1684,7 +1956,7 @@ ) entry( - index = 81, + index = 149, label = "C/H3/Cd\Cs_Cd\H2", group = """ @@ -1702,7 +1974,7 @@ ) entry( - index = 461, + index = 150, label = "Cs/H3/NonDeN", group = """ @@ -1716,21 +1988,21 @@ ) entry( - index = 471, + index = 151, label = "Cs/H3/OneDeN", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 [N3d,N5dc] u0 {1,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 83, + index = 152, label = "C_sec", group = """ @@ -1744,7 +2016,7 @@ ) entry( - index = 84, + index = 153, label = "C/H2/NonDeC", group = """ @@ -1758,7 +2030,7 @@ ) entry( - index = 85, + index = 154, label = "C/H2/Cs/Cs\O", group = """ @@ -1773,7 +2045,7 @@ ) entry( - index = 86, + index = 155, label = "C/H2/Cs/Cs\Cs|O", group = """ @@ -1789,7 +2061,7 @@ ) entry( - index = 87, + index = 156, label = "C/H2/NonDeC_5ring", group = """ @@ -1805,7 +2077,7 @@ ) entry( - index = 88, + index = 157, label = "C/H2/NonDeC_5ring_fused6_1", group = """ @@ -1823,7 +2095,7 @@ ) entry( - index = 89, + index = 158, label = "C/H2/NonDeC_5ring_fused6_2", group = """ @@ -1841,7 +2113,7 @@ ) entry( - index = 90, + index = 159, label = "C/H2/NonDeC_5ring_alpha6ring", group = """ @@ -1861,7 +2133,7 @@ ) entry( - index = 91, + index = 160, label = "C/H2/NonDeC_5ring_beta6ring", group = """ @@ -1881,7 +2153,7 @@ ) entry( - index = 92, + index = 161, label = "C/H2/Cs\H3/Cs\H3", group = """ @@ -1901,7 +2173,7 @@ ) entry( - index = 93, + index = 162, label = "C/H2/NonDeO", group = """ @@ -1915,7 +2187,7 @@ ) entry( - index = 94, + index = 163, label = "C/H2/CsO", group = """ @@ -1929,7 +2201,7 @@ ) entry( - index = 95, + index = 164, label = "C/H2/Cs\Cs2/O", group = """ @@ -1953,7 +2225,7 @@ ) entry( - index = 96, + index = 165, label = "C/H2/O2", group = """ @@ -1967,7 +2239,7 @@ ) entry( - index = 97, + index = 166, label = "C/H2/NonDeS", group = """ @@ -1981,7 +2253,7 @@ ) entry( - index = 98, + index = 167, label = "C/H2/CsS", group = """ @@ -1995,7 +2267,7 @@ ) entry( - index = 407, + index = 168, label = "C/H2/NonDeN", group = """ @@ -2009,7 +2281,7 @@ ) entry( - index = 99, + index = 169, label = "C/H2/OneDe", group = """ @@ -2023,7 +2295,7 @@ ) entry( - index = 100, + index = 170, label = "C/H2/OneDeC", group = """ @@ -2037,7 +2309,7 @@ ) entry( - index = 101, + index = 171, label = "C/H2/CtCs", group = """ @@ -2051,7 +2323,7 @@ ) entry( - index = 102, + index = 172, label = "C/H2/CbCs", group = """ @@ -2065,7 +2337,7 @@ ) entry( - index = 103, + index = 173, label = "C/H2/COCs", group = """ @@ -2079,7 +2351,7 @@ ) entry( - index = 104, + index = 174, label = "C/H2/CO\H/Cs\H3", group = """ @@ -2098,7 +2370,7 @@ ) entry( - index = 105, + index = 175, label = "C/H2/CdCs", group = """ @@ -2113,7 +2385,7 @@ ) entry( - index = 106, + index = 176, label = "C/H2/Cd\H_Cd\H2/Cs\H3", group = """ @@ -2134,7 +2406,7 @@ ) entry( - index = 107, + index = 177, label = "C/H2/CSCs", group = """ @@ -2149,7 +2421,7 @@ ) entry( - index = 108, + index = 178, label = "C/H2/OneDeO", group = """ @@ -2163,7 +2435,7 @@ ) entry( - index = 109, + index = 179, label = "C/H2/OneDeS", group = """ @@ -2177,7 +2449,7 @@ ) entry( - index = 110, + index = 180, label = "C/H2/CbS", group = """ @@ -2191,7 +2463,7 @@ ) entry( - index = 111, + index = 181, label = "C/H2/CtS", group = """ @@ -2205,7 +2477,7 @@ ) entry( - index = 112, + index = 182, label = "C/H2/CdS", group = """ @@ -2220,7 +2492,7 @@ ) entry( - index = 113, + index = 183, label = "C/H2/CSS", group = """ @@ -2235,7 +2507,7 @@ ) entry( - index = 114, + index = 184, label = "C/H2/TwoDe", group = """ @@ -2249,7 +2521,7 @@ ) entry( - index = 115, + index = 185, label = "C/H2/CtCt", group = """ @@ -2263,7 +2535,7 @@ ) entry( - index = 116, + index = 186, label = "C/H2/CtCb", group = """ @@ -2277,7 +2549,7 @@ ) entry( - index = 117, + index = 187, label = "C/H2/CtCO", group = """ @@ -2291,7 +2563,7 @@ ) entry( - index = 118, + index = 188, label = "C/H2/CbCb", group = """ @@ -2305,7 +2577,7 @@ ) entry( - index = 119, + index = 189, label = "C/H2/CbCO", group = """ @@ -2319,7 +2591,7 @@ ) entry( - index = 120, + index = 190, label = "C/H2/COCO", group = """ @@ -2333,7 +2605,7 @@ ) entry( - index = 121, + index = 191, label = "C/H2/CdCt", group = """ @@ -2348,7 +2620,7 @@ ) entry( - index = 122, + index = 192, label = "C/H2/CtCS", group = """ @@ -2363,7 +2635,7 @@ ) entry( - index = 123, + index = 193, label = "C/H2/CdCb", group = """ @@ -2378,7 +2650,7 @@ ) entry( - index = 124, + index = 194, label = "C/H2/CbCS", group = """ @@ -2393,7 +2665,7 @@ ) entry( - index = 125, + index = 195, label = "C/H2/CdCO", group = """ @@ -2408,7 +2680,7 @@ ) entry( - index = 126, + index = 196, label = "C/H2/COCS", group = """ @@ -2423,7 +2695,7 @@ ) entry( - index = 127, + index = 197, label = "C/H2/CdCd", group = """ @@ -2439,7 +2711,7 @@ ) entry( - index = 128, + index = 198, label = "C/H2/CdCS", group = """ @@ -2455,7 +2727,7 @@ ) entry( - index = 129, + index = 199, label = "C/H2/CSCS", group = """ @@ -2471,7 +2743,7 @@ ) entry( - index = 131, + index = 200, label = "C_ter", group = """ @@ -2485,7 +2757,7 @@ ) entry( - index = 132, + index = 201, label = "C/H/NonDe", group = """ @@ -2499,7 +2771,7 @@ ) entry( - index = 133, + index = 202, label = "C/H/Cs3", group = """ @@ -2513,7 +2785,7 @@ ) entry( - index = 137, + index = 203, label = "C/H/Cs2/Cs\O", group = """ @@ -2537,7 +2809,7 @@ ) entry( - index = 138, + index = 204, label = "C/H/Cs2/Cs\Cs|O", group = """ @@ -2563,7 +2835,7 @@ ) entry( - index = 134, + index = 205, label = "C/H/Cs3_5ring", group = """ @@ -2579,7 +2851,7 @@ ) entry( - index = 135, + index = 206, label = "C/H/Cs3_5ring_fused6", group = """ @@ -2596,7 +2868,7 @@ ) entry( - index = 136, + index = 207, label = "C/H/Cs3_5ring_adj5", group = """ @@ -2614,7 +2886,7 @@ ) entry( - index = 408, + index = 208, label = "C/H/Cs2N", group = """ @@ -2628,7 +2900,7 @@ ) entry( - index = 138, + index = 209, label = "C/H/NDMustO", group = """ @@ -2642,7 +2914,7 @@ ) entry( - index = 139, + index = 210, label = "C/H/Cs2O", group = """ @@ -2656,7 +2928,7 @@ ) entry( - index = 140, + index = 211, label = "C/H/CsO2", group = """ @@ -2670,7 +2942,7 @@ ) entry( - index = 141, + index = 212, label = "C/H/O3", group = """ @@ -2684,7 +2956,7 @@ ) entry( - index = 142, + index = 213, label = "C/H/NDMustS", group = """ @@ -2698,7 +2970,7 @@ ) entry( - index = 143, + index = 214, label = "C/H/Cs2S", group = """ @@ -2712,7 +2984,7 @@ ) entry( - index = 144, + index = 215, label = "C/H/CsS2", group = """ @@ -2726,7 +2998,7 @@ ) entry( - index = 145, + index = 216, label = "C/H/S3", group = """ @@ -2740,7 +3012,7 @@ ) entry( - index = 146, + index = 217, label = "C/H/NDMustOS", group = """ @@ -2754,7 +3026,7 @@ ) entry( - index = 147, + index = 218, label = "C/H/CsOS", group = """ @@ -2768,7 +3040,7 @@ ) entry( - index = 148, + index = 219, label = "C/H/OneDe", group = """ @@ -2782,7 +3054,7 @@ ) entry( - index = 149, + index = 220, label = "C/H/Cs2", group = """ @@ -2796,7 +3068,7 @@ ) entry( - index = 150, + index = 221, label = "C/H/Cs2Ct", group = """ @@ -2810,7 +3082,7 @@ ) entry( - index = 151, + index = 222, label = "C/H/Cs2Cb", group = """ @@ -2824,7 +3096,7 @@ ) entry( - index = 152, + index = 223, label = "C/H/Cs2CO", group = """ @@ -2838,7 +3110,7 @@ ) entry( - index = 153, + index = 224, label = "C/H/Cs2Cd", group = """ @@ -2853,7 +3125,7 @@ ) entry( - index = 154, + index = 225, label = "C/H/Cs2CS", group = """ @@ -2868,7 +3140,7 @@ ) entry( - index = 155, + index = 226, label = "C/H/CsO", group = """ @@ -2882,7 +3154,7 @@ ) entry( - index = 156, + index = 227, label = "C/H/CsS", group = """ @@ -2896,7 +3168,7 @@ ) entry( - index = 157, + index = 228, label = "C/H/CbCsS", group = """ @@ -2910,7 +3182,7 @@ ) entry( - index = 158, + index = 229, label = "C/H/CtCsS", group = """ @@ -2924,7 +3196,7 @@ ) entry( - index = 159, + index = 230, label = "C/H/CdCsS", group = """ @@ -2939,7 +3211,7 @@ ) entry( - index = 160, + index = 231, label = "C/H/CSCsS", group = """ @@ -2954,7 +3226,7 @@ ) entry( - index = 161, + index = 232, label = "C/H/OO", group = """ @@ -2968,7 +3240,7 @@ ) entry( - index = 162, + index = 233, label = "C/H/OS", group = """ @@ -2982,7 +3254,7 @@ ) entry( - index = 163, + index = 234, label = "C/H/SS", group = """ @@ -2996,7 +3268,7 @@ ) entry( - index = 164, + index = 235, label = "C/H/TwoDe", group = """ @@ -3010,7 +3282,7 @@ ) entry( - index = 165, + index = 236, label = "C/H/Cs", group = """ @@ -3024,7 +3296,7 @@ ) entry( - index = 166, + index = 237, label = "C/H/CtCt", group = """ @@ -3038,7 +3310,7 @@ ) entry( - index = 167, + index = 238, label = "C/H/CtCb", group = """ @@ -3052,7 +3324,7 @@ ) entry( - index = 168, + index = 239, label = "C/H/CtCO", group = """ @@ -3066,7 +3338,7 @@ ) entry( - index = 169, + index = 240, label = "C/H/CbCb", group = """ @@ -3080,7 +3352,7 @@ ) entry( - index = 170, + index = 241, label = "C/H/CbCO", group = """ @@ -3094,7 +3366,7 @@ ) entry( - index = 171, + index = 242, label = "C/H/COCO", group = """ @@ -3108,7 +3380,7 @@ ) entry( - index = 172, + index = 243, label = "C/H/CdCt", group = """ @@ -3123,7 +3395,7 @@ ) entry( - index = 173, + index = 244, label = "C/H/CtCS", group = """ @@ -3138,7 +3410,7 @@ ) entry( - index = 174, + index = 245, label = "C/H/CdCb", group = """ @@ -3153,7 +3425,7 @@ ) entry( - index = 175, + index = 246, label = "C/H/CbCS", group = """ @@ -3167,7 +3439,7 @@ ) entry( - index = 176, + index = 247, label = "C/H/CdCO", group = """ @@ -3182,7 +3454,7 @@ ) entry( - index = 177, + index = 248, label = "C/H/COCS", group = """ @@ -3197,7 +3469,7 @@ ) entry( - index = 178, + index = 249, label = "C/H/CdCd", group = """ @@ -3213,7 +3485,7 @@ ) entry( - index = 179, + index = 250, label = "C/H/CdCS", group = """ @@ -3229,7 +3501,7 @@ ) entry( - index = 180, + index = 251, label = "C/H/CSCS", group = """ @@ -3245,7 +3517,7 @@ ) entry( - index = 181, + index = 252, label = "C/H/TDMustO", group = """ @@ -3259,7 +3531,7 @@ ) entry( - index = 182, + index = 253, label = "C/H/TDMustS", group = """ @@ -3273,7 +3545,7 @@ ) entry( - index = 183, + index = 254, label = "C/H/ThreeDe", group = """ @@ -3287,7 +3559,7 @@ ) entry( - index = 409, + index = 255, label = "N3_H", group = """ @@ -3298,7 +3570,7 @@ ) entry( - index = 402, + index = 256, label = "N3s_H", group = """ @@ -3311,7 +3583,7 @@ ) entry( - index = 410, + index = 257, label = "NH3", group = """ @@ -3324,7 +3596,7 @@ ) entry( - index = 411, + index = 258, label = "N3s_pri_H", group = """ @@ -3337,20 +3609,20 @@ ) entry( - index = 450, + index = 259, label = "N3s/H2/NonDe", group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} 4 [N3s,Cs,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 451, + index = 260, label = "N3s/H2/NonDeC", group = """ @@ -3363,20 +3635,20 @@ ) entry( - index = 452, + index = 261, label = "N3s/H2/NonDeO", group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 453, + index = 262, label = "N3s/H2/NonDeN", group = """ @@ -3389,33 +3661,33 @@ ) entry( - index = 472, + index = 263, label = "N3s/H2/OneDe", group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} 4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 473, + index = 264, label = "N3s/H2/OneDeN", group = """ -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} 4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 412, + index = 265, label = "N3s_sec_H", group = """ @@ -3428,7 +3700,7 @@ ) entry( - index = 413, + index = 266, label = "N3d_H", group = """ @@ -3440,19 +3712,19 @@ ) entry( - index = 465, + index = 267, label = "N3d/H/NonDe", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} 3 [N3d,O2d,Cd] u0 {1,D} """, kinetics = None, ) entry( - index = 446, + index = 268, label = "N3d/H/NonDeC", group = """ @@ -3466,19 +3738,19 @@ ) entry( - index = 447, + index = 269, label = "N3d/H/NonDeO", group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} -3 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 448, + index = 270, label = "N3d/H/NonDeN", group = """ @@ -3490,274 +3762,86 @@ ) entry( - index = 466, + index = 271, label = "N3d/H/OneDe", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cdd u0 {1,D} {4,D} -4 R!H u0 {3,D} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 Cdd u0 {1,D} {4,D} +4 R!H u0 {3,D} """, kinetics = None, ) entry( - index = 467, + index = 272, label = "N3d/H/CddO", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cdd u0 {1,D} {4,D} -4 O2d u0 {3,D} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 Cdd u0 {1,D} {4,D} +4 O2d u0 {3,D} """, kinetics = None, ) entry( - index = 414, + index = 273, label = "N5_H", group = """ 1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( - index = 415, + index = 274, label = "N5dc_H", group = """ 1 *1 N5dc u0 p0 c+1 {2,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( - index = 456, + index = 275, label = "N5dc/H/NonDeOO", group = """ 1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} -2 *2 H u0 {1,S} -3 O2s u0 {1,S} -4 O2d u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 185, - label = "Xrad_H", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 469, - label = "C_rad_H", - group = -""" -1 *1 C u1 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 442, - label = "CH3_rad_H", - group = -""" -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 470, - label = "Cs/H2/OneDeN", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3d,N5dc] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 443, - label = "OH_rad_H", - group = -""" -1 *1 O u1 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 186, - label = "Srad_H", - group = -""" -1 *1 S u1 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 416, - label = "N3s_rad_H", - group = -""" -1 *1 N3s u1 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 417, - label = "NH2_rad_H", - group = -""" -1 *1 N3s u1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 418, - label = "N3s_rad_H_pri", - group = -""" -1 *1 N3s u1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [C,N,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 449, - label = "N3s_rad_H/H/NonDeN", - group = -""" -1 *1 N3s u1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 N3s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 444, - label = "Xbirad_H", - group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", - kinetics = None, -) - -entry( - index = 476, - label = "CH2_triplet_H", - group = -""" -1 *1 Cs u2 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 477, - label = "CH2_singlet_H", - group = -""" -1 *1 C u0 p1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 478, - label = "NH_triplet_H", - group = -""" -1 *1 N u2 p1 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 479, - label = "NH_singlet_H", - group = -""" -1 *1 N u0 p2 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 474, - label = "Xtrirad_H", - group = "OR{C_quartet_H, C_doublet_H}", - kinetics = None, -) - -entry( - index = 480, - label = "C_quartet_H", - group = -""" -1 *1 C u3 p0 {2,S} -2 *2 H u0 p0 {1,S} +2 *2 H u0 {1,S} +3 O2s u0 {1,S} +4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 481, - label = "C_doublet_H", + index = 276, + label = "HCl", group = """ -1 *1 C u1 p1 {2,S} -2 *2 H u0 p0 {1,S} +1 *1 Cl1s u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( - index = 475, + index = 277, label = "Y_1centerquadrad", group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( - index = 482, + index = 278, label = "C_quintet", group = """ @@ -3767,7 +3851,7 @@ ) entry( - index = 483, + index = 279, label = "C_triplet", group = """ @@ -3777,14 +3861,14 @@ ) entry( - index = 419, + index = 280, label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, ) entry( - index = 485, + index = 281, label = "N_atom_quartet", group = """ @@ -3794,7 +3878,7 @@ ) entry( - index = 486, + index = 282, label = "N_atom_doublet", group = """ @@ -3804,7 +3888,7 @@ ) entry( - index = 487, + index = 283, label = "CH_quartet", group = """ @@ -3815,7 +3899,7 @@ ) entry( - index = 487, + index = 284, label = "CH_doublet", group = """ @@ -3826,7 +3910,7 @@ ) entry( - index = 188, + index = 285, label = "Y_1centerbirad", group = """ @@ -3836,7 +3920,7 @@ ) entry( - index = 189, + index = 286, label = "O_atom_triplet", group = """ @@ -3844,9 +3928,9 @@ """, kinetics = None, ) - + entry( - index = 600, + index = 287, label = "S_atom_triplet", group = """ @@ -3856,7 +3940,7 @@ ) entry( - index = 190, + index = 288, label = "CH2_triplet", group = """ @@ -3868,7 +3952,7 @@ ) entry( - index = 422, + index = 289, label = "NH_triplet", group = """ @@ -3879,7 +3963,7 @@ ) entry( - index = 191, + index = 290, label = "Y_rad", group = """ @@ -3889,7 +3973,7 @@ ) entry( - index = 192, + index = 291, label = "H_rad", group = """ @@ -3899,7 +3983,7 @@ ) entry( - index = 193, + index = 292, label = "Y_2centeradjbirad", group = """ @@ -3910,7 +3994,7 @@ ) entry( - index = 194, + index = 293, label = "O2b", group = """ @@ -3921,7 +4005,7 @@ ) entry( - index = 580, + index = 294, label = "S2b", group = """ @@ -3932,7 +4016,7 @@ ) entry( - index = 195, + index = 295, label = "C2b", group = """ @@ -3940,11 +4024,10 @@ 2 Ct u1 {1,T} """, kinetics = None, - nodalDistance=15.0, ) entry( - index = 196, + index = 296, label = "Ct_rad", group = """ @@ -3955,7 +4038,7 @@ ) entry( - index = 423, + index = 297, label = "Ct_rad/Ct", group = """ @@ -3966,18 +4049,18 @@ ) entry( - index = 424, + index = 298, label = "Ct_rad/N", group = """ -1 *3 Ct u1 {2,T} +1 *3 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 197, + index = 299, label = "O_rad", group = """ @@ -3988,7 +4071,7 @@ ) entry( - index = 198, + index = 300, label = "O_pri_rad", group = """ @@ -3999,7 +4082,7 @@ ) entry( - index = 199, + index = 301, label = "O_sec_rad", group = """ @@ -4010,7 +4093,7 @@ ) entry( - index = 200, + index = 302, label = "O_rad/NonDeC", group = """ @@ -4021,7 +4104,7 @@ ) entry( - index = 201, + index = 303, label = "O_rad/Cs\H2\Cs|H|Cs2", group = """ @@ -4044,7 +4127,7 @@ ) entry( - index = 202, + index = 304, label = "O_rad/NonDeO", group = """ @@ -4055,7 +4138,7 @@ ) entry( - index = 203, + index = 305, label = "OOC", group = """ @@ -4067,7 +4150,7 @@ ) entry( - index = 425, + index = 306, label = "O_rad/NonDeN", group = """ @@ -4078,7 +4161,7 @@ ) entry( - index = 204, + index = 307, label = "O_rad/OneDe", group = """ @@ -4089,7 +4172,7 @@ ) entry( - index = 491, + index = 308, label = "O_rad/OneDeC", group = """ @@ -4100,7 +4183,7 @@ ) entry( - index = 205, + index = 309, label = "O_rad/Cd", group = """ @@ -4112,7 +4195,7 @@ ) entry( - index = 206, + index = 310, label = "O_rad/Cd\H_Cd\H2", group = """ @@ -4127,7 +4210,7 @@ ) entry( - index = 207, + index = 311, label = "O_rad/Cd\H_Cd\H\Cs", group = """ @@ -4142,7 +4225,7 @@ ) entry( - index = 208, + index = 312, label = "O_rad/Cd\H_Cd\Cs2", group = """ @@ -4157,7 +4240,7 @@ ) entry( - index = 209, + index = 313, label = "O_rad/Cd\Cs_Cd\H2", group = """ @@ -4172,7 +4255,7 @@ ) entry( - index = 210, + index = 314, label = "O_rad/Cd\Cs_Cd\H\Cs", group = """ @@ -4187,7 +4270,7 @@ ) entry( - index = 211, + index = 315, label = "O_rad/Cd\Cs_Cd\Cs2", group = """ @@ -4202,7 +4285,7 @@ ) entry( - index = 426, + index = 316, label = "O_rad/OneDeN", group = """ @@ -4213,7 +4296,7 @@ ) entry( - index = 403, + index = 317, label = "InChI=1S/NO3/c2-1(3)4", group = """ @@ -4226,7 +4309,7 @@ ) entry( - index = 212, + index = 318, label = "S_rad", group = """ @@ -4236,7 +4319,7 @@ ) entry( - index = 213, + index = 319, label = "S_pri_rad", group = """ @@ -4247,7 +4330,7 @@ ) entry( - index = 214, + index = 320, label = "S_rad/single", group = """ @@ -4258,7 +4341,7 @@ ) entry( - index = 215, + index = 321, label = "S_rad/NonDeC", group = """ @@ -4269,7 +4352,7 @@ ) entry( - index = 216, + index = 322, label = "S_rad/NonDeS", group = """ @@ -4280,7 +4363,7 @@ ) entry( - index = 550, + index = 323, label = "S_rad/NonDeN", group = """ @@ -4291,7 +4374,7 @@ ) entry( - index = 551, + index = 324, label = "S_rad/NonDeO", group = """ @@ -4302,7 +4385,7 @@ ) entry( - index = 217, + index = 325, label = "S_rad/OneDe", group = """ @@ -4313,7 +4396,7 @@ ) entry( - index = 218, + index = 326, label = "S_rad/Ct", group = """ @@ -4324,7 +4407,7 @@ ) entry( - index = 219, + index = 327, label = "S_rad/Cb", group = """ @@ -4335,7 +4418,7 @@ ) entry( - index = 220, + index = 328, label = "S_rad/CO", group = """ @@ -4346,7 +4429,7 @@ ) entry( - index = 221, + index = 329, label = "S_rad/Cd", group = """ @@ -4358,7 +4441,7 @@ ) entry( - index = 222, + index = 330, label = "S_rad/CS", group = """ @@ -4370,251 +4453,251 @@ ) entry( - index = 552, + index = 331, label = "S_rad/double", group = """ 1 *3 S u1 p[0,1] {2,D} -2 R!H u0 {1,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 553, + index = 332, label = "S_rad/double_val4", group = """ 1 *3 S u1 p1 {2,D} -2 R!H u0 {1,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 554, + index = 333, label = "S_rad/double_val4C", group = """ 1 *3 S u1 p1 {2,D} -2 C u0 {1,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 555, + index = 334, label = "S_rad/double_val4N", group = """ 1 *3 S u1 p1 {2,D} -2 N u0 {1,D} +2 N u0 {1,D} """, kinetics = None, ) entry( - index = 556, + index = 335, label = "S_rad/double_val4S", group = """ 1 *3 S u1 p1 {2,D} -2 S u0 {1,D} +2 S u0 {1,D} """, kinetics = None, ) entry( - index = 557, + index = 336, label = "S_rad/double_val4O", group = """ 1 *3 S u1 p1 {2,D} -2 O u0 {1,D} +2 O u0 {1,D} """, kinetics = None, ) entry( - index = 558, + index = 337, label = "S_rad/double_val6", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 R!H u0 {1,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 559, + index = 338, label = "S_rad/double_val6C", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 C u0 {1,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 560, + index = 339, label = "S_rad/double_val6N", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 N u0 {1,D} +2 N u0 {1,D} """, kinetics = None, ) entry( - index = 561, + index = 340, label = "S_rad/double_val6S", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 S u0 {1,D} +2 S u0 {1,D} """, kinetics = None, ) entry( - index = 562, + index = 341, label = "S_rad/double_val6O", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 O u0 {1,D} +2 O u0 {1,D} """, kinetics = None, ) entry( - index = 563, + index = 342, label = "S_rad/twoDoubles", group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} -2 R!H u0 {1,D} -3 R!H u0 {1,D} +2 R!H u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 564, + index = 343, label = "S_rad/twoDoublesOO", group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} -2 O u0 {1,D} -3 O u0 {1,D} +2 O u0 {1,D} +3 O u0 {1,D} """, kinetics = None, ) entry( - index = 565, + index = 344, label = "S_rad/triple", group = """ 1 *3 S u1 p[0,1] {2,T} -2 R!H u0 {1,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 566, + index = 345, label = "S_rad/triple_val4", group = """ 1 *3 S u1 p1 {2,T} -2 R!H u0 {1,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 567, + index = 346, label = "S_rad/triple_val4C", group = """ 1 *3 S u1 p1 {2,T} -2 C u0 {1,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 568, + index = 347, label = "S_rad/triple_val4N", group = """ 1 *3 S u1 p1 {2,T} -2 N u0 {1,T} +2 N u0 {1,T} """, kinetics = None, ) entry( - index = 569, + index = 348, label = "S_rad/triple_val4S", group = """ -1 *3 S u1 p1 {2,T} +1 *3 S u1 p1 {2,T} 2 S u0 p[0,1] {1,T} """, kinetics = None, ) entry( - index = 570, + index = 349, label = "S_rad/triple_val6", group = """ 1 *3 S u1 p0 {2,T} -2 R!H u0 {1,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 571, + index = 350, label = "S_rad/triple_val6C", group = """ 1 *3 S u1 p0 {2,T} -2 C u0 {1,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 572, + index = 351, label = "S_rad/triple_val6N", group = """ 1 *3 S u1 p0 {2,T} -2 N u0 {1,T} +2 N u0 {1,T} """, kinetics = None, ) entry( - index = 573, + index = 352, label = "S_rad/triple_val6S", group = """ -1 *3 S u1 p0 {2,T} +1 *3 S u1 p0 {2,T} 2 S u0 p[0,1] {1,T} """, kinetics = None, ) entry( - index = 223, + index = 353, label = "Cd_rad", group = """ @@ -4626,7 +4709,7 @@ ) entry( - index = 224, + index = 354, label = "Cd_pri_rad", group = """ @@ -4639,7 +4722,7 @@ ) entry( - index = 225, + index = 355, label = "Cd_Cd\H2_pri_rad", group = """ @@ -4653,7 +4736,7 @@ ) entry( - index = 226, + index = 356, label = "Cd_Cd\H\Cs_pri_rad", group = """ @@ -4667,7 +4750,7 @@ ) entry( - index = 227, + index = 357, label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", group = """ @@ -4684,7 +4767,7 @@ ) entry( - index = 228, + index = 358, label = "Cd_Cd\Cs2_pri_rad", group = """ @@ -4698,7 +4781,7 @@ ) entry( - index = 229, + index = 359, label = "Cd_sec_rad", group = """ @@ -4711,7 +4794,7 @@ ) entry( - index = 230, + index = 360, label = "Cd_rad/NonDeC", group = """ @@ -4724,7 +4807,7 @@ ) entry( - index = 231, + index = 361, label = "Cd_Cd\H2_rad/Cs", group = """ @@ -4738,7 +4821,7 @@ ) entry( - index = 232, + index = 362, label = "Cd_Cd\H\Cs_rad/Cs", group = """ @@ -4755,7 +4838,7 @@ ) entry( - index = 233, + index = 363, label = "Cd_rad/NonDeO", group = """ @@ -4768,7 +4851,7 @@ ) entry( - index = 234, + index = 364, label = "Cd_rad/NonDeS", group = """ @@ -4781,7 +4864,7 @@ ) entry( - index = 427, + index = 365, label = "Cd_rad/NonDeN", group = """ @@ -4794,7 +4877,7 @@ ) entry( - index = 235, + index = 366, label = "Cd_rad/OneDe", group = """ @@ -4807,7 +4890,7 @@ ) entry( - index = 236, + index = 367, label = "Cd_rad/Ct", group = """ @@ -4820,7 +4903,7 @@ ) entry( - index = 237, + index = 368, label = "Cd_rad/Cb", group = """ @@ -4833,7 +4916,7 @@ ) entry( - index = 238, + index = 369, label = "Cd_rad/CO", group = """ @@ -4846,7 +4929,7 @@ ) entry( - index = 239, + index = 370, label = "Cd_rad/Cd", group = """ @@ -4860,7 +4943,7 @@ ) entry( - index = 240, + index = 371, label = "Cd_rad/CS", group = """ @@ -4874,7 +4957,7 @@ ) entry( - index = 240, + index = 372, label = "Cd_allenic_rad", group = """ @@ -4886,7 +4969,7 @@ ) entry( - index = 240, + index = 373, label = "Cd_Cdd_rad/H", group = """ @@ -4898,7 +4981,7 @@ ) entry( - index = 241, + index = 374, label = "Cb_rad", group = """ @@ -4910,7 +4993,7 @@ ) entry( - index = 242, + index = 375, label = "CO_rad", group = """ @@ -4922,7 +5005,7 @@ ) entry( - index = 243, + index = 376, label = "CO_pri_rad", group = """ @@ -4934,7 +5017,7 @@ ) entry( - index = 244, + index = 377, label = "CO_sec_rad", group = """ @@ -4946,7 +5029,7 @@ ) entry( - index = 245, + index = 378, label = "CO_rad/NonDe", group = """ @@ -4958,7 +5041,7 @@ ) entry( - index = 246, + index = 379, label = "CO_rad/Cs", group = """ @@ -4970,7 +5053,7 @@ ) entry( - index = 246, + index = 380, label = "CO_rad/OneDe", group = """ @@ -4982,7 +5065,7 @@ ) entry( - index = 247, + index = 381, label = "CS_rad", group = """ @@ -4994,7 +5077,7 @@ ) entry( - index = 248, + index = 382, label = "CS_pri_rad", group = """ @@ -5006,7 +5089,7 @@ ) entry( - index = 249, + index = 383, label = "CS_sec_rad", group = """ @@ -5018,7 +5101,7 @@ ) entry( - index = 250, + index = 384, label = "CS_rad/NonDe", group = """ @@ -5030,7 +5113,7 @@ ) entry( - index = 251, + index = 385, label = "CS_rad/Cs", group = """ @@ -5042,7 +5125,7 @@ ) entry( - index = 252, + index = 386, label = "CS_rad/O", group = """ @@ -5054,7 +5137,7 @@ ) entry( - index = 253, + index = 387, label = "CS_rad/S", group = """ @@ -5066,7 +5149,7 @@ ) entry( - index = 254, + index = 388, label = "CS_rad/OneDe", group = """ @@ -5078,7 +5161,7 @@ ) entry( - index = 255, + index = 389, label = "CS_rad/Ct", group = """ @@ -5090,7 +5173,7 @@ ) entry( - index = 256, + index = 390, label = "CS_rad/Cb", group = """ @@ -5102,7 +5185,7 @@ ) entry( - index = 257, + index = 391, label = "CS_rad/CO", group = """ @@ -5114,7 +5197,7 @@ ) entry( - index = 258, + index = 392, label = "CS_rad/Cd", group = """ @@ -5127,7 +5210,7 @@ ) entry( - index = 259, + index = 393, label = "CS_rad/CS", group = """ @@ -5140,7 +5223,7 @@ ) entry( - index = 260, + index = 394, label = "Cs_rad", group = """ @@ -5153,7 +5236,7 @@ ) entry( - index = 261, + index = 395, label = "C_methyl", group = """ @@ -5166,7 +5249,7 @@ ) entry( - index = 262, + index = 396, label = "C_pri_rad", group = """ @@ -5179,7 +5262,7 @@ ) entry( - index = 263, + index = 397, label = "C_rad/H2/Cs", group = """ @@ -5192,7 +5275,7 @@ ) entry( - index = 264, + index = 398, label = "C_rad/H2/Cs\H3", group = """ @@ -5208,7 +5291,7 @@ ) entry( - index = 265, + index = 399, label = "C_rad/H2/Cs\Cs2\O", group = """ @@ -5224,7 +5307,7 @@ ) entry( - index = 266, + index = 400, label = "C_rad/H2/Cs\H\Cs\Cs|O", group = """ @@ -5241,7 +5324,7 @@ ) entry( - index = 267, + index = 401, label = "C_rad/H2/Cs\H\Cs|Cs\O", group = """ @@ -5258,7 +5341,7 @@ ) entry( - index = 268, + index = 402, label = "C_rad/H2/Cs\H2\Cs|Cs|O", group = """ @@ -5276,7 +5359,7 @@ ) entry( - index = 269, + index = 403, label = "C_rad/H2/Cs\H2\Cs|Cs#O", group = """ @@ -5294,7 +5377,7 @@ ) entry( - index = 270, + index = 404, label = "C_rad/H2/Ct", group = """ @@ -5307,7 +5390,7 @@ ) entry( - index = 271, + index = 405, label = "C_rad/H2/Cb", group = """ @@ -5320,7 +5403,7 @@ ) entry( - index = 272, + index = 406, label = "C_rad/H2/CO", group = """ @@ -5333,7 +5416,7 @@ ) entry( - index = 1272, + index = 407, label = "C_rad/H2/CS", group = """ @@ -5346,7 +5429,7 @@ ) entry( - index = 273, + index = 408, label = "C_rad/H2/O", group = """ @@ -5359,7 +5442,7 @@ ) entry( - index = 274, + index = 409, label = "C_rad/H2/S", group = """ @@ -5372,7 +5455,7 @@ ) entry( - index = 275, + index = 410, label = "C_rad/H2/Cd", group = """ @@ -5386,7 +5469,7 @@ ) entry( - index = 276, + index = 411, label = "C_rad/H2/Cd\H_Cd\H2", group = """ @@ -5401,7 +5484,7 @@ ) entry( - index = 277, + index = 412, label = "C_rad/H2/Cd\Cs_Cd\H2", group = """ @@ -5421,7 +5504,7 @@ ) entry( - index = 428, + index = 413, label = "C_rad/H2/N", group = """ @@ -5434,7 +5517,7 @@ ) entry( - index = 279, + index = 414, label = "C_sec_rad", group = """ @@ -5447,7 +5530,7 @@ ) entry( - index = 280, + index = 415, label = "C_rad/H/NonDeC", group = """ @@ -5460,7 +5543,7 @@ ) entry( - index = 281, + index = 416, label = "C_rad/H/NonDeC_5ring_fused6_1", group = """ @@ -5477,7 +5560,7 @@ ) entry( - index = 282, + index = 417, label = "C_rad/H/NonDeC_5ring_fused6_2", group = """ @@ -5494,7 +5577,7 @@ ) entry( - index = 283, + index = 418, label = "C_rad/H/Cs\H3/Cs\H3", group = """ @@ -5513,7 +5596,7 @@ ) entry( - index = 284, + index = 419, label = "C_rad/H/NonDeC_5ring_alpha6ring", group = """ @@ -5532,7 +5615,7 @@ ) entry( - index = 285, + index = 420, label = "C_rad/H/NonDeC_5ring_beta6ring", group = """ @@ -5551,7 +5634,7 @@ ) entry( - index = 288, + index = 421, label = "C_rad/H/Cs\H2\CO/Cs", group = """ @@ -5567,7 +5650,7 @@ ) entry( - index = 286, + index = 422, label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", group = """ @@ -5590,30 +5673,30 @@ ) entry( - index = 287, + index = 423, label = "C_rad/H/Cs\H\Cs\O/Cs", group = """ -1 Cs u0 {3,S} {6,S} {7,S} {8,S} -2 Cs u0 {4,S} {9,S} {10,S} {11,S} -3 *3 C u1 {1,S} {4,S} {12,S} -4 Cs u0 {2,S} {3,S} {5,S} {13,S} +1 Cs u0 {3,S} {6,S} {7,S} {8,S} +2 Cs u0 {4,S} {9,S} {10,S} {11,S} +3 *3 C u1 {1,S} {4,S} {12,S} +4 Cs u0 {2,S} {3,S} {5,S} {13,S} 5 [O2s,S2s] u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {2,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {2,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) entry( - index = 288, + index = 424, label = "C_rad/H/Cs\H2\Cs|O/Cs", group = """ @@ -5636,7 +5719,7 @@ ) entry( - index = 289, + index = 425, label = "C_rad/H/NonDeO", group = """ @@ -5649,76 +5732,76 @@ ) entry( - index = 290, + index = 426, label = "C_rad/H/CsO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 291, + index = 427, label = "C_rad/H/Cs\H2\Cs/O", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 O u0 {1,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 Cs u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 O u0 {1,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, -) - -entry( - index = 292, - label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", - group = -""" -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {9,S} {10,S} -3 Cs u0 {2,S} {4,S} {11,S} {12,S} -4 *3 C u1 {3,S} {5,S} {13,S} -5 O u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {3,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +) + +entry( + index = 428, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", + group = +""" +1 C u0 {2,S} {6,S} {7,S} {8,S} +2 Cs u0 {1,S} {3,S} {9,S} {10,S} +3 Cs u0 {2,S} {4,S} {11,S} {12,S} +4 *3 C u1 {3,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) entry( - index = 293, + index = 429, label = "C_rad/H/Cs\H\Cs2/O", group = """ -1 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *3 C u1 {2,S} {4,S} {7,S} -4 O u0 {3,S} {8,S} -5 C u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {4,S} +1 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u1 {2,S} {4,S} {7,S} +4 O u0 {3,S} {8,S} +5 C u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {4,S} """, kinetics = None, ) entry( - index = 294, + index = 430, label = "C_rad/H/O2", group = """ @@ -5731,7 +5814,7 @@ ) entry( - index = 295, + index = 431, label = "C_rad/H/NonDeS", group = """ @@ -5744,7 +5827,7 @@ ) entry( - index = 296, + index = 432, label = "C_rad/H/CsS", group = """ @@ -5757,7 +5840,7 @@ ) entry( - index = 297, + index = 433, label = "C_rad/H/S2", group = """ @@ -5770,7 +5853,7 @@ ) entry( - index = 429, + index = 434, label = "C_rad/H/NonDeCN", group = """ @@ -5783,7 +5866,7 @@ ) entry( - index = 431, + index = 435, label = "C_rad/H/NonDeON", group = """ @@ -5796,7 +5879,7 @@ ) entry( - index = 432, + index = 436, label = "C_rad/H/NonDeNN", group = """ @@ -5809,7 +5892,7 @@ ) entry( - index = 298, + index = 437, label = "C_rad/H/OneDe", group = """ @@ -5822,7 +5905,7 @@ ) entry( - index = 299, + index = 438, label = "C_rad/H/OneDeC", group = """ @@ -5835,7 +5918,7 @@ ) entry( - index = 300, + index = 439, label = "C_rad/H/CtCs", group = """ @@ -5848,7 +5931,7 @@ ) entry( - index = 301, + index = 440, label = "C_rad/H/CbCs", group = """ @@ -5861,7 +5944,7 @@ ) entry( - index = 302, + index = 441, label = "C_rad/H/CO/Cs", group = """ @@ -5874,7 +5957,7 @@ ) entry( - index = 303, + index = 442, label = "C_rad/H/CO\H/Cs\H3", group = """ @@ -5892,7 +5975,7 @@ ) entry( - index = 304, + index = 443, label = "C_rad/H/CdCs", group = """ @@ -5906,7 +5989,7 @@ ) entry( - index = 305, + index = 444, label = "C_rad/H/CSCs", group = """ @@ -5919,7 +6002,7 @@ ) entry( - index = 306, + index = 445, label = "C_rad/H/OneDeO", group = """ @@ -5932,7 +6015,7 @@ ) entry( - index = 307, + index = 446, label = "C_rad/H/OneDeS", group = """ @@ -5945,7 +6028,7 @@ ) entry( - index = 308, + index = 447, label = "C_rad/H/CtS", group = """ @@ -5958,7 +6041,7 @@ ) entry( - index = 309, + index = 448, label = "C_rad/H/CbS", group = """ @@ -5971,7 +6054,7 @@ ) entry( - index = 310, + index = 449, label = "C_rad/H/CdS", group = """ @@ -5985,7 +6068,7 @@ ) entry( - index = 311, + index = 450, label = "C_rad/H/CSS", group = """ @@ -5999,7 +6082,7 @@ ) entry( - index = 433, + index = 451, label = "C_rad/H/OneDeN", group = """ @@ -6012,7 +6095,7 @@ ) entry( - index = 312, + index = 452, label = "C_rad/H/TwoDe", group = """ @@ -6025,7 +6108,7 @@ ) entry( - index = 313, + index = 453, label = "C_rad/H/CtCt", group = """ @@ -6038,7 +6121,7 @@ ) entry( - index = 314, + index = 454, label = "C_rad/H/CtCb", group = """ @@ -6051,7 +6134,7 @@ ) entry( - index = 315, + index = 455, label = "C_rad/H/CtCO", group = """ @@ -6064,7 +6147,7 @@ ) entry( - index = 316, + index = 456, label = "C_rad/H/CbCb", group = """ @@ -6077,7 +6160,7 @@ ) entry( - index = 317, + index = 457, label = "C_rad/H/CbCO", group = """ @@ -6090,7 +6173,7 @@ ) entry( - index = 318, + index = 458, label = "C_rad/H/COCO", group = """ @@ -6103,7 +6186,7 @@ ) entry( - index = 319, + index = 459, label = "C_rad/H/CdCt", group = """ @@ -6117,7 +6200,7 @@ ) entry( - index = 320, + index = 460, label = "C_rad/H/CtCS", group = """ @@ -6131,7 +6214,7 @@ ) entry( - index = 321, + index = 461, label = "C_rad/H/CdCb", group = """ @@ -6145,7 +6228,7 @@ ) entry( - index = 322, + index = 462, label = "C_rad/H/CbCS", group = """ @@ -6159,7 +6242,7 @@ ) entry( - index = 323, + index = 463, label = "C_rad/H/CdCO", group = """ @@ -6173,7 +6256,7 @@ ) entry( - index = 324, + index = 464, label = "C_rad/H/COCS", group = """ @@ -6186,7 +6269,7 @@ ) entry( - index = 325, + index = 465, label = "C_rad/H/CdCd", group = """ @@ -6201,7 +6284,7 @@ ) entry( - index = 326, + index = 466, label = "C_rad/H/CdCS", group = """ @@ -6216,7 +6299,7 @@ ) entry( - index = 327, + index = 467, label = "C_rad/H/CSCS", group = """ @@ -6231,7 +6314,7 @@ ) entry( - index = 328, + index = 468, label = "C_ter_rad", group = """ @@ -6244,7 +6327,7 @@ ) entry( - index = 329, + index = 469, label = "C_rad/NonDe", group = """ @@ -6257,7 +6340,7 @@ ) entry( - index = 330, + index = 470, label = "C_rad/Cs3", group = """ @@ -6270,7 +6353,7 @@ ) entry( - index = 331, + index = 471, label = "C_rad/Cs2/Cs\O", group = """ @@ -6284,7 +6367,7 @@ ) entry( - index = 332, + index = 472, label = "C_rad/Cs3_5ring_fused6", group = """ @@ -6300,7 +6383,7 @@ ) entry( - index = 333, + index = 473, label = "C_rad/Cs3_5ring_adj5", group = """ @@ -6317,7 +6400,7 @@ ) entry( - index = 334, + index = 474, label = "C_rad/NDMustO", group = """ @@ -6330,7 +6413,7 @@ ) entry( - index = 335, + index = 475, label = "C_rad/Cs2O", group = """ @@ -6343,7 +6426,7 @@ ) entry( - index = 336, + index = 476, label = "C_rad/OOH/Cs/Cs", group = """ @@ -6357,7 +6440,7 @@ ) entry( - index = 337, + index = 477, label = "C_rad/O/Cs/Cs\Cs", group = """ @@ -6380,7 +6463,7 @@ ) entry( - index = 338, + index = 478, label = "C_rad/CsO2", group = """ @@ -6393,7 +6476,7 @@ ) entry( - index = 339, + index = 479, label = "C_rad/O3", group = """ @@ -6406,7 +6489,7 @@ ) entry( - index = 340, + index = 480, label = "C_rad/NDMustS", group = """ @@ -6419,7 +6502,7 @@ ) entry( - index = 341, + index = 481, label = "C_rad/Cs2S", group = """ @@ -6432,7 +6515,7 @@ ) entry( - index = 342, + index = 482, label = "C_rad/CsS2", group = """ @@ -6445,7 +6528,7 @@ ) entry( - index = 343, + index = 483, label = "C_rad/S3", group = """ @@ -6458,7 +6541,7 @@ ) entry( - index = 344, + index = 484, label = "C_rad/OneDe", group = """ @@ -6471,7 +6554,7 @@ ) entry( - index = 345, + index = 485, label = "C_rad/Cs2", group = """ @@ -6484,7 +6567,7 @@ ) entry( - index = 346, + index = 486, label = "C_rad/CtCs2", group = """ @@ -6497,7 +6580,7 @@ ) entry( - index = 347, + index = 487, label = "C_rad/CbCs2", group = """ @@ -6510,7 +6593,7 @@ ) entry( - index = 348, + index = 488, label = "C_rad/COCs2", group = """ @@ -6523,7 +6606,7 @@ ) entry( - index = 349, + index = 489, label = "C_rad/CdCs2", group = """ @@ -6537,7 +6620,7 @@ ) entry( - index = 350, + index = 490, label = "C_rad/CSCs2", group = """ @@ -6550,7 +6633,7 @@ ) entry( - index = 351, + index = 491, label = "C_rad/CsO", group = """ @@ -6563,7 +6646,7 @@ ) entry( - index = 352, + index = 492, label = "C_rad/CsS", group = """ @@ -6576,7 +6659,7 @@ ) entry( - index = 353, + index = 493, label = "C_rad/CtCsS", group = """ @@ -6589,7 +6672,7 @@ ) entry( - index = 354, + index = 494, label = "C_rad/CbCsS", group = """ @@ -6602,7 +6685,7 @@ ) entry( - index = 355, + index = 495, label = "C_rad/CdCsS", group = """ @@ -6616,7 +6699,7 @@ ) entry( - index = 356, + index = 496, label = "C_rad/CSCsS", group = """ @@ -6629,7 +6712,7 @@ ) entry( - index = 357, + index = 497, label = "C_rad/O2", group = """ @@ -6642,7 +6725,7 @@ ) entry( - index = 358, + index = 498, label = "C_rad/OS", group = """ @@ -6655,7 +6738,7 @@ ) entry( - index = 359, + index = 499, label = "C_rad/S2", group = """ @@ -6668,7 +6751,7 @@ ) entry( - index = 360, + index = 500, label = "C_rad/TwoDe", group = """ @@ -6681,7 +6764,7 @@ ) entry( - index = 361, + index = 501, label = "C_rad/Cs", group = """ @@ -6694,7 +6777,7 @@ ) entry( - index = 362, + index = 502, label = "C_rad/CtCtCs", group = """ @@ -6707,7 +6790,7 @@ ) entry( - index = 363, + index = 503, label = "C_rad/CtCbCs", group = """ @@ -6720,7 +6803,7 @@ ) entry( - index = 364, + index = 504, label = "C_rad/CtCOCs", group = """ @@ -6733,7 +6816,7 @@ ) entry( - index = 365, + index = 505, label = "C_rad/CbCbCs", group = """ @@ -6746,7 +6829,7 @@ ) entry( - index = 366, + index = 506, label = "C_rad/CbCOCs", group = """ @@ -6759,7 +6842,7 @@ ) entry( - index = 367, + index = 507, label = "C_rad/COCOCs", group = """ @@ -6772,7 +6855,7 @@ ) entry( - index = 368, + index = 508, label = "C_rad/CdCtCs", group = """ @@ -6786,7 +6869,7 @@ ) entry( - index = 369, + index = 509, label = "C_rad/CtCSCs", group = """ @@ -6799,7 +6882,7 @@ ) entry( - index = 370, + index = 510, label = "C_rad/CdCbCs", group = """ @@ -6813,7 +6896,7 @@ ) entry( - index = 371, + index = 511, label = "C_rad/CbCSCs", group = """ @@ -6826,7 +6909,7 @@ ) entry( - index = 372, + index = 512, label = "C_rad/CdCOCs", group = """ @@ -6840,7 +6923,7 @@ ) entry( - index = 373, + index = 513, label = "C_rad/COCSCs", group = """ @@ -6853,7 +6936,7 @@ ) entry( - index = 374, + index = 514, label = "C_rad/CdCdCs", group = """ @@ -6868,7 +6951,7 @@ ) entry( - index = 375, + index = 515, label = "C_rad/CdCSCs", group = """ @@ -6882,7 +6965,7 @@ ) entry( - index = 376, + index = 516, label = "C_rad/CSCSCs", group = """ @@ -6895,7 +6978,7 @@ ) entry( - index = 377, + index = 517, label = "C_rad/TDMustO", group = """ @@ -6908,7 +6991,7 @@ ) entry( - index = 378, + index = 518, label = "C_rad/TDMustS", group = """ @@ -6921,7 +7004,7 @@ ) entry( - index = 379, + index = 519, label = "C_rad/ThreeDe", group = """ @@ -6934,7 +7017,7 @@ ) entry( - index = 434, + index = 520, label = "N3_rad", group = """ @@ -6944,7 +7027,7 @@ ) entry( - index = 435, + index = 521, label = "N3s_rad", group = """ @@ -6956,7 +7039,7 @@ ) entry( - index = 436, + index = 522, label = "NH2_rad", group = """ @@ -6968,7 +7051,7 @@ ) entry( - index = 437, + index = 523, label = "N3s_rad_pri", group = """ @@ -6980,7 +7063,7 @@ ) entry( - index = 438, + index = 524, label = "N3s_rad_sec", group = """ @@ -6992,7 +7075,7 @@ ) entry( - index = 439, + index = 525, label = "N3d_rad", group = """ @@ -7003,7 +7086,7 @@ ) entry( - index = 462, + index = 526, label = "N3d_rad/OneDe", group = """ @@ -7014,7 +7097,7 @@ ) entry( - index = 463, + index = 527, label = "N3d_rad/OneDeC", group = """ @@ -7025,19 +7108,19 @@ ) entry( - index = 464, + index = 528, label = "N3d_rad/OneDeCdd_O", group = """ 1 *3 N3d u1 {2,D} 2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 440, + index = 529, label = "N5_rad", group = """ @@ -7047,7 +7130,7 @@ ) entry( - index = 441, + index = 530, label = "N5dc_rad", group = """ @@ -7057,7 +7140,7 @@ ) entry( - index = 442, + index = 531, label = "Cl_rad", group = """ @@ -7066,18 +7149,6 @@ kinetics = None, ) -entry( - index = 443, - label = "HCl", - group = -""" -1 *1 Cl1s u0 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - - tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7214,6 +7285,8 @@ L6: C/H3/Cs\TwoNonDe L7: C/H3/Cs\H\Cs\O L7: C/H3/Cs\H\Cs\Cs|O + L6: C/H3/Cs\TwoDe + L7: 1_methyl_CPD L5: C/H3/O L5: C/H3/S L5: C/H3/OneDe @@ -7222,6 +7295,8 @@ L6: C/H3/CO L6: C/H3/CS L6: C/H3/Cd + L7: 2_methyl_CPD + L7: 3_methyl_CPD L7: C/H3/Cd\H_Cd\H2 L7: C/H3/Cd\H_Cd\H\Cs L7: C/H3/Cd\Cs_Cd\H2 @@ -7351,7 +7426,7 @@ L3: N5_H L4: N5dc_H L5: N5dc/H/NonDeOO - L3: HCl + L3: HCl L1: Y_rad_birad_trirad_quadrad L2: Y_1centerquadrad L3: C_quintet @@ -7612,48 +7687,48 @@ ) forbidden( - label = "disprop1_base_case", + label = "disprop1_OS_rad", group = """ -1 *1 R u0 {2,S} {3,S} -2 [C,N] u1 {1,S} +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", longDesc = u""" -Generally, we'd like to forbid `HR[R].` from reacting here (`.` marks a radical), since this is a disprop reaction. -However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` -(since they form the ground state triplets O2, S2, and SO). -This group forbids `HR[C,N].`, where the radical site isn't O or S +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't """, ) forbidden( - label = "disprop1_OS_rad", - group = + label = "disprop1_base_case", + group = """ -1 *1 [C,N] u0 {2,S} {3,S} -2 [O,S] u1 {1,S} +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't +Generally, we'd like to forbid `HR[R].` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S """, ) forbidden( label = "disprop1_hyperS_H", - group = + group = """ -1 *1 S u0 p[0,1] {2,S} {3,S} -2 [O,S] u1 {1,S} -3 *2 H u0 {1,S} +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site """, @@ -7661,14 +7736,14 @@ forbidden( label = "disprop1_hyperS_rad", - group = + group = """ -1 *1 [O,S] u0 {2,S} {3,S} +1 *1 [O,S] u0 {2,S} {3,S} 2 S u1 p[0,1] {1,S} -3 *2 H u0 {1,S} +3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, @@ -7687,6 +7762,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -7703,6 +7779,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -7721,6 +7798,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -7739,6 +7817,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index 4bd38e40b2..82432f4420 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -73,7 +73,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -111,7 +111,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -130,7 +130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -149,7 +149,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -168,12 +168,8 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimate [W.H. Green]""", - longDesc = -u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -""", ) entry( @@ -187,12 +183,8 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimate [W.H. Green]""", - longDesc = -u""" -Sumathy CBS-Q calculations. Rate expression per H atom. -""", ) entry( @@ -206,7 +198,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", longDesc = u""" @@ -239,7 +231,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -271,7 +263,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -299,7 +291,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -326,7 +318,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -354,7 +346,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -385,7 +377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", longDesc = u""" @@ -415,7 +407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -442,7 +434,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -466,7 +458,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -493,7 +485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -520,7 +512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -544,7 +536,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -571,7 +563,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -598,7 +590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -622,7 +614,7 @@ Tmin = (300, 'K'), Tmax = (800, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -652,7 +644,7 @@ Tmin = (200, 'K'), Tmax = (3000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Knyazev et al. [119] Transition state theory.""", longDesc = u""" @@ -672,7 +664,7 @@ Tmin = (300, 'K'), Tmax = (3500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Mebel et al. [120] Transition state theory.""", longDesc = u""" @@ -692,7 +684,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Weissman et al. [121] Transition state theory.""", longDesc = u""" @@ -712,7 +704,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -746,7 +738,7 @@ Tmin = (300, 'K'), Tmax = (5000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Mebel et al. [122] Transition state theory.""", longDesc = u""" @@ -766,7 +758,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -796,7 +788,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -828,7 +820,7 @@ Tmin = (200, 'K'), Tmax = (2400, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Isaacson [123] Transition state theory.""", longDesc = u""" @@ -856,7 +848,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", ) @@ -871,7 +863,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -904,7 +896,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -934,7 +926,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [91] literature review.""", longDesc = u""" @@ -965,7 +957,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -998,7 +990,7 @@ Tmin = (560, 'K'), Tmax = (1410, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Heckmann et al. [124]""", longDesc = u""" @@ -1020,7 +1012,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1050,7 +1042,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1080,7 +1072,7 @@ Tmin = (223, 'K'), Tmax = (2400, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", longDesc = u""" @@ -1100,7 +1092,7 @@ Tmin = (240, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -1134,7 +1126,7 @@ Tmin = (298, 'K'), Tmax = (1510, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" @@ -1154,7 +1146,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -1178,7 +1170,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1208,7 +1200,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -1247,7 +1239,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1279,7 +1271,7 @@ Tmin = (565, 'K'), Tmax = (1000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Park et al. [126]""", longDesc = u""" @@ -1305,7 +1297,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1335,7 +1327,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1366,7 +1358,7 @@ Tmin = (250, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -1400,7 +1392,7 @@ Tmin = (295, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Taylor et al. [127] Transition state theory.""", longDesc = u""" @@ -1422,7 +1414,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -1446,7 +1438,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -1471,7 +1463,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1506,7 +1498,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1536,7 +1528,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1569,7 +1561,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1607,7 +1599,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1640,7 +1632,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1674,7 +1666,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1706,7 +1698,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1738,7 +1730,7 @@ Tmin = (295, 'K'), Tmax = (1220, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" @@ -1760,7 +1752,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1795,7 +1787,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1831,7 +1823,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1867,7 +1859,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1901,7 +1893,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1935,7 +1927,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1970,7 +1962,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2006,7 +1998,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2039,7 +2031,7 @@ Tmin = (298, 'K'), Tmax = (1150, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" @@ -2061,7 +2053,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2101,7 +2093,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", longDesc = u""" @@ -2143,7 +2135,7 @@ Tmin = (290, 'K'), Tmax = (1510, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Mahmud et al. [128] Transition state theory""", longDesc = u""" @@ -2163,7 +2155,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2195,7 +2187,7 @@ Tmin = (650, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2227,7 +2219,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2266,7 +2258,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2300,7 +2292,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2333,7 +2325,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2367,7 +2359,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2397,7 +2389,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2433,7 +2425,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2465,7 +2457,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2495,7 +2487,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2525,7 +2517,7 @@ Tmin = (1200, 'K'), Tmax = (1700, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Asaba et al. [129]. Data are estimated.""", longDesc = u""" @@ -2545,7 +2537,7 @@ Tmin = (500, 'K'), Tmax = (800, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", longDesc = u""" @@ -2567,7 +2559,7 @@ Tmin = (298, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Nicovich et al. [130]""", longDesc = u""" @@ -2589,7 +2581,7 @@ Tmin = (650, 'K'), Tmax = (770, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Zhang et al. [131]""", longDesc = u""" @@ -2611,7 +2603,7 @@ Tmin = (400, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2645,7 +2637,7 @@ Tmin = (300, 'K'), Tmax = (2200, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Michael et al. [132] Transition state theory.""", longDesc = u""" @@ -2665,7 +2657,7 @@ Tmin = (250, 'K'), Tmax = (2200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2698,7 +2690,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2731,7 +2723,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -2765,7 +2757,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2797,7 +2789,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -2831,7 +2823,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2867,7 +2859,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2899,7 +2891,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2929,7 +2921,7 @@ Tmin = (300, 'K'), Tmax = (3000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2962,7 +2954,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2994,7 +2986,7 @@ Tmin = (641, 'K'), Tmax = (1600, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Eiteneer et al. [133] literature review.""", longDesc = u""" @@ -3014,7 +3006,7 @@ Tmin = (600, 'K'), Tmax = (1100, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3049,7 +3041,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3069,7 +3061,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3089,7 +3081,7 @@ Tmin = (300, 'K'), Tmax = (1250, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3124,7 +3116,7 @@ Tmin = (790, 'K'), Tmax = (810, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", longDesc = u""" @@ -3144,7 +3136,7 @@ Tmin = (480, 'K'), Tmax = (520, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", longDesc = u""" @@ -3164,7 +3156,7 @@ Tmin = (295, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Taylor et al. [127] Transition state theory.""", longDesc = u""" @@ -3190,7 +3182,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3210,7 +3202,7 @@ Tmin = (900, 'K'), Tmax = (1200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3244,7 +3236,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", longDesc = u""" @@ -3267,7 +3259,7 @@ Tmin = (298, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Karach et al. [138] Transition state theory.""", longDesc = u""" @@ -3287,7 +3279,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Harding et al. [139] Transition state theory.""", longDesc = u""" @@ -3307,7 +3299,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3345,7 +3337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Ma et al. [140] Transition state theory.""", longDesc = u""" @@ -3365,7 +3357,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3395,7 +3387,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3425,7 +3417,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3455,7 +3447,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3485,7 +3477,7 @@ Tmin = (200, 'K'), Tmax = (700, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Masgrau et al. [141] Transition state theory.""", longDesc = u""" @@ -3515,7 +3507,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -3537,7 +3529,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3557,7 +3549,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3594,7 +3586,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -3616,7 +3608,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3653,7 +3645,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -3691,7 +3683,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -3728,7 +3720,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3761,7 +3753,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3794,7 +3786,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -3816,7 +3808,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3836,7 +3828,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3871,7 +3863,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3906,7 +3898,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3941,7 +3933,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3976,7 +3968,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4003,7 +3995,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4030,7 +4022,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4057,7 +4049,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4084,7 +4076,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4111,7 +4103,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", ) @@ -4126,7 +4118,7 @@ Tmin = (378, 'K'), Tmax = (433, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""ET Denisov, LN Denisova. Int J Chem Kinet 8:123-130, 1975 for BuCH2(CH-H)Me in benzene""", ) @@ -4141,7 +4133,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4177,7 +4169,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4204,7 +4196,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4231,7 +4223,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4258,7 +4250,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4285,7 +4277,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4312,7 +4304,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4339,7 +4331,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4370,7 +4362,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4401,7 +4393,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4428,7 +4420,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4455,7 +4447,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4486,7 +4478,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4517,7 +4509,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4544,7 +4536,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4571,7 +4563,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4602,7 +4594,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4629,7 +4621,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4656,7 +4648,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4683,7 +4675,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4710,7 +4702,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4737,7 +4729,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4764,7 +4756,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4791,7 +4783,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 525""", longDesc = u""" @@ -4814,7 +4806,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4841,7 +4833,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 527""", longDesc = u""" @@ -4864,7 +4856,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4893,7 +4885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 529""", longDesc = u""" @@ -4919,7 +4911,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4948,7 +4940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 531""", longDesc = u""" @@ -4971,7 +4963,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -5000,7 +4992,7 @@ Tmin = (294, 'K'), Tmax = (376, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Matsugi et al 10.1021/jp1012494""", longDesc = u""" @@ -5038,7 +5030,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -5072,7 +5064,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", longDesc = u""" @@ -5094,7 +5086,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -5128,7 +5120,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", longDesc = u""" @@ -5150,7 +5142,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = u""" @@ -5194,7 +5186,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -5228,7 +5220,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", longDesc = u""" @@ -5255,7 +5247,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Tully et al. experimental data (changed to per H)""", ) @@ -5270,7 +5262,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", ) @@ -5285,7 +5277,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", ) @@ -5300,7 +5292,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", ) @@ -5315,7 +5307,7 @@ Tmin = (700, 'K'), Tmax = (1200, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", ) @@ -5330,7 +5322,7 @@ Tmin = (700, 'K'), Tmax = (1200, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", ) @@ -5345,7 +5337,7 @@ Tmin = (700, 'K'), Tmax = (1200, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", ) @@ -5360,7 +5352,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", ) @@ -5375,7 +5367,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", ) @@ -5390,7 +5382,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", ) @@ -5405,7 +5397,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", ) @@ -5420,7 +5412,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5435,7 +5427,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", ) @@ -5450,7 +5442,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5465,7 +5457,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", ) @@ -5480,7 +5472,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5495,7 +5487,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", ) @@ -5510,7 +5502,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5525,7 +5517,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", ) @@ -5540,7 +5532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", ) @@ -5555,7 +5547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", ) @@ -5570,7 +5562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -5585,7 +5577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -5600,7 +5592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC CBS-QB3, HO approx""", ) @@ -5615,7 +5607,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", longDesc = u""" @@ -5640,7 +5632,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -5671,7 +5663,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs""", ) @@ -5686,7 +5678,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs""", ) @@ -5701,7 +5693,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5716,7 +5708,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5731,7 +5723,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5746,7 +5738,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5761,7 +5753,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5776,7 +5768,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr""", ) @@ -5791,7 +5783,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5806,7 +5798,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5821,7 +5813,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5836,7 +5828,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5851,7 +5843,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5866,7 +5858,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -5881,7 +5873,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5896,7 +5888,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", ) @@ -5911,7 +5903,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5926,7 +5918,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", ) @@ -5941,7 +5933,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5956,7 +5948,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -5971,7 +5963,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5986,7 +5978,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -6001,7 +5993,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6016,7 +6008,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -6031,7 +6023,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6046,7 +6038,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -6061,25 +6053,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) -# entry( -# index = 2007, -# label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4", -# kinetics = ArrheniusEP( -# A = (2.03e-12, 'cm^3/(mol*s)'), -# n = 0, -# alpha = 0, -# E0 = (8.31, 'kcal/mol'), -# Tmin = (300, 'K'), -# Tmax = (2000, 'K'), -# ), -# rank = 1, -# shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -# ) - entry( index = 2008, label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd", @@ -6091,7 +6068,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6121,7 +6098,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6136,7 +6113,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6151,7 +6128,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6166,7 +6143,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6181,7 +6158,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6196,7 +6173,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6211,7 +6188,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6226,7 +6203,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6241,7 +6218,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6256,7 +6233,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6271,7 +6248,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6286,7 +6263,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6301,7 +6278,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6316,7 +6293,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6331,7 +6308,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6346,7 +6323,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6361,7 +6338,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6376,7 +6353,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6391,7 +6368,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6406,7 +6383,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6421,7 +6398,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6436,7 +6413,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6451,7 +6428,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6466,7 +6443,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6481,7 +6458,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6496,7 +6473,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6511,7 +6488,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6526,7 +6503,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6541,7 +6518,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6556,7 +6533,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6571,7 +6548,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6586,7 +6563,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6601,7 +6578,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6616,7 +6593,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6631,7 +6608,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6646,7 +6623,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6661,7 +6638,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6676,7 +6653,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6691,7 +6668,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6706,7 +6683,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6721,7 +6698,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6736,7 +6713,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6751,7 +6728,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6766,7 +6743,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6781,7 +6758,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6796,7 +6773,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6811,7 +6788,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6826,7 +6803,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6841,7 +6818,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6856,7 +6833,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6871,7 +6848,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6886,7 +6863,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6901,7 +6878,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6916,7 +6893,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6931,7 +6908,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6946,7 +6923,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6961,7 +6938,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6976,7 +6953,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6991,7 +6968,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7006,7 +6983,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7021,7 +6998,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7036,7 +7013,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7051,7 +7028,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7066,7 +7043,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7081,7 +7058,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7096,7 +7073,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7111,7 +7088,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7126,7 +7103,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7141,7 +7118,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7156,7 +7133,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7171,7 +7148,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7186,7 +7163,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7201,7 +7178,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7216,7 +7193,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7231,7 +7208,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7246,7 +7223,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7261,7 +7238,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7276,7 +7253,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7291,7 +7268,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7306,7 +7283,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7321,7 +7298,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7336,7 +7313,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7351,7 +7328,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7366,7 +7343,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7381,7 +7358,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7396,7 +7373,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7411,7 +7388,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7426,7 +7403,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7441,7 +7418,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7456,7 +7433,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7471,7 +7448,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7486,7 +7463,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7501,7 +7478,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7516,7 +7493,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7531,7 +7508,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7546,7 +7523,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7561,7 +7538,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7576,7 +7553,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7591,7 +7568,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7606,7 +7583,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7621,7 +7598,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7636,7 +7613,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7651,7 +7628,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7666,7 +7643,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7681,7 +7658,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7696,7 +7673,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7711,7 +7688,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7726,7 +7703,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7741,7 +7718,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7756,7 +7733,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7771,7 +7748,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7786,7 +7763,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7801,7 +7778,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7816,7 +7793,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7831,7 +7808,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7846,7 +7823,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7861,7 +7838,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7876,7 +7853,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7891,7 +7868,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7906,7 +7883,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7921,7 +7898,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7936,7 +7913,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7951,7 +7928,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7966,7 +7943,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -10166,7 +10143,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10181,7 +10158,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10196,7 +10173,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10211,7 +10188,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10226,7 +10203,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10241,7 +10218,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10256,7 +10233,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10271,7 +10248,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10286,7 +10263,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10301,7 +10278,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10316,7 +10293,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10331,7 +10308,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10346,7 +10323,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10361,7 +10338,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10376,7 +10353,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10391,7 +10368,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10406,7 +10383,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10421,7 +10398,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10436,7 +10413,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10451,7 +10428,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10466,7 +10443,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10481,7 +10458,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10496,7 +10473,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10511,7 +10488,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10526,7 +10503,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10541,7 +10518,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10556,7 +10533,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10571,7 +10548,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10586,7 +10563,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10601,7 +10578,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10616,7 +10593,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", ) @@ -10631,7 +10608,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10646,7 +10623,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", ) @@ -10661,7 +10638,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10676,7 +10653,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10691,7 +10668,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10706,7 +10683,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10721,7 +10698,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10736,7 +10713,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10751,7 +10728,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10766,7 +10743,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10781,7 +10758,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10796,7 +10773,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10811,7 +10788,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10826,7 +10803,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10841,7 +10818,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10856,7 +10833,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10871,7 +10848,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10886,7 +10863,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10901,7 +10878,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10916,7 +10893,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10931,9 +10908,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = u"""Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl""", + longDesc = +u""" +Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl +""", ) entry( @@ -10947,7 +10927,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10962,7 +10942,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10977,7 +10957,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", ) @@ -10992,7 +10972,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", ) @@ -11007,7 +10987,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", ) @@ -11022,13 +11002,14 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""C2H5OH+O=OH+CH2CH2OH""", - longDesc = """ + longDesc = +u""" iBuOH+O SSM estimates Values for -alpha,-gamma,-O come from C2H5OH+O TST calculations: C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. //! C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. --alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) +-alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) """, ) @@ -11043,7 +11024,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""iso-butane + O = OH + tert-C4H9""", ) @@ -11058,7 +11039,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", ) @@ -11073,7 +11054,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""C2H5OH+O=OH+CH3CH2O""", ) @@ -11088,7 +11069,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", ) @@ -11103,7 +11084,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""same as 3116""", ) @@ -11118,7 +11099,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", ) @@ -11133,7 +11114,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", ) @@ -11148,10 +11129,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11165,10 +11149,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11182,7 +11169,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -11196,10 +11183,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11213,10 +11203,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11230,7 +11223,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -11244,7 +11237,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", ) @@ -11259,7 +11252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11274,7 +11267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11289,7 +11282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11304,7 +11297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11319,7 +11312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11334,7 +11327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11349,7 +11342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11364,7 +11357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11379,7 +11372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11394,7 +11387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11409,7 +11402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11424,7 +11417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11439,7 +11432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11454,7 +11447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11469,7 +11462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11484,7 +11477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11499,7 +11492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11514,7 +11507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11529,7 +11522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11544,7 +11537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11559,7 +11552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11574,7 +11567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11589,7 +11582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11604,7 +11597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11619,7 +11612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11634,7 +11627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11649,7 +11642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11664,7 +11657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11679,7 +11672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11694,7 +11687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11709,7 +11702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11724,7 +11717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11739,7 +11732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11754,7 +11747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11769,7 +11762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11784,7 +11777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11799,7 +11792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11814,7 +11807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11829,7 +11822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11844,7 +11837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11859,7 +11852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11874,7 +11867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11889,7 +11882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11904,7 +11897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11919,7 +11912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11934,7 +11927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11949,7 +11942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11964,7 +11957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11979,7 +11972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11994,7 +11987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12009,7 +12002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12024,7 +12017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12039,7 +12032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12054,7 +12047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12069,7 +12062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12084,7 +12077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12099,7 +12092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12114,7 +12107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12129,7 +12122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12144,7 +12137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12159,7 +12152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12174,7 +12167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12189,7 +12182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12204,7 +12197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12219,7 +12212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12234,7 +12227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12249,7 +12242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12264,37 +12257,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4068, - label = "C_methane;Cd_rad/Ct", + index = 4067, + label = "C_methane;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.000605, 'cm^3/(mol*s)'), + A = (0.00207, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (15.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4067, - label = "C_methane;C_rad/H2/S", + index = 4068, + label = "C_methane;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), + A = (0.000605, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.6, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12309,7 +12302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12324,7 +12317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12339,7 +12332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12354,7 +12347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12369,7 +12362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12384,7 +12377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12399,7 +12392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12414,7 +12407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12429,7 +12422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12444,7 +12437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12459,7 +12452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12474,7 +12467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12489,7 +12482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12504,7 +12497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12519,7 +12512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12534,7 +12527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12549,7 +12542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12564,7 +12557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12579,7 +12572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12594,7 +12587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12609,7 +12602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12624,7 +12617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12639,7 +12632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12654,7 +12647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12669,7 +12662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12684,7 +12677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12699,7 +12692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12714,7 +12707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12729,7 +12722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12744,7 +12737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12759,7 +12752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12774,7 +12767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12789,7 +12782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12804,7 +12797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12819,7 +12812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12834,7 +12827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12849,7 +12842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12864,7 +12857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12879,7 +12872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12894,7 +12887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12909,7 +12902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12924,52 +12917,52 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4112, - label = "C/H3/Cs;Cd_Cdd_rad/H", + index = 4110, + label = "C/H3/Cs;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), + A = (0.000767, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17, 'kcal/mol'), + E0 = (8.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4110, - label = "C/H3/Cs;Cd_rad/Ct", + index = 4111, + label = "C/H3/Cs;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.000767, 'cm^3/(mol*s)'), + A = (0.00253, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.3, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4111, - label = "C/H3/Cs;C_rad/H2/S", + index = 4112, + label = "C/H3/Cs;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.00253, 'cm^3/(mol*s)'), + A = (0.0165, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (17, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12984,7 +12977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12999,7 +12992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13014,7 +13007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13029,7 +13022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13044,7 +13037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13059,7 +13052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13074,7 +13067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13089,7 +13082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13104,7 +13097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13119,7 +13112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13134,7 +13127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13149,7 +13142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13164,7 +13157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13179,7 +13172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13194,7 +13187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13209,7 +13202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13224,7 +13217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13239,7 +13232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13254,7 +13247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13269,7 +13262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13284,7 +13277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13299,7 +13292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13314,7 +13307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13329,7 +13322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13344,7 +13337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13359,7 +13352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13374,7 +13367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13389,7 +13382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13404,7 +13397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13419,7 +13412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13434,7 +13427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13449,7 +13442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13464,7 +13457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13479,7 +13472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13494,7 +13487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13509,7 +13502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13524,7 +13517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13539,7 +13532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13554,7 +13547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13569,7 +13562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13584,7 +13577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13599,22 +13592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4157, - label = "C/H2/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13629,7 +13607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13644,7 +13622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13659,7 +13637,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4157, + label = "C/H2/NonDeC;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13674,7 +13667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13689,7 +13682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13704,7 +13697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13719,7 +13712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13734,7 +13727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13749,7 +13742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13764,7 +13757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13779,7 +13772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13794,7 +13787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13809,7 +13802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13824,7 +13817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13839,7 +13832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13854,7 +13847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13869,7 +13862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13884,7 +13877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13899,7 +13892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13914,7 +13907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13929,7 +13922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13944,7 +13937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13959,7 +13952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13974,7 +13967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13989,7 +13982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14004,7 +13997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14019,7 +14012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14034,7 +14027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14049,7 +14042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14064,7 +14057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14079,7 +14072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14094,7 +14087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14109,7 +14102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14124,7 +14117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14139,7 +14132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14154,7 +14147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14169,7 +14162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14184,7 +14177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14199,7 +14192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14214,7 +14207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14229,7 +14222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14244,7 +14237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14259,7 +14252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14274,22 +14267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4202, - label = "C/H/Cs3;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14304,7 +14282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14319,7 +14297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14334,7 +14312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14349,7 +14327,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4202, + label = "C/H/Cs3;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14364,7 +14357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14379,7 +14372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14394,7 +14387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14409,7 +14402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14424,7 +14417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14439,7 +14432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14454,7 +14447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14469,7 +14462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14484,7 +14477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14499,7 +14492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14514,7 +14507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14529,7 +14522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14544,7 +14537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14559,7 +14552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14574,7 +14567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14589,7 +14582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14604,7 +14597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14619,7 +14612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14634,7 +14627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14649,7 +14642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14664,7 +14657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14679,7 +14672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14694,7 +14687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14709,7 +14702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14724,7 +14717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14739,7 +14732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14754,7 +14747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14769,7 +14762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14784,7 +14777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14799,7 +14792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14814,7 +14807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14829,7 +14822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14844,7 +14837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14859,7 +14852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14874,7 +14867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14889,7 +14882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14904,7 +14897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14919,7 +14912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14934,7 +14927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14949,22 +14942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4247, - label = "C/H3/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14979,7 +14957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14994,7 +14972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15009,7 +14987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15024,7 +15002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15039,7 +15017,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4247, + label = "C/H3/Cd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00164, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15054,7 +15047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15069,7 +15062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15084,7 +15077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15099,7 +15092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15114,7 +15107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15129,7 +15122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15144,7 +15137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15159,7 +15152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15174,7 +15167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15189,7 +15182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15204,7 +15197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15219,7 +15212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15234,7 +15227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15249,7 +15242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15264,7 +15257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15279,7 +15272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15294,7 +15287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15309,7 +15302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15324,7 +15317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15339,7 +15332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15354,7 +15347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15369,7 +15362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15384,7 +15377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15399,7 +15392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15414,7 +15407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15429,7 +15422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15444,7 +15437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15459,7 +15452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15474,7 +15467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15489,7 +15482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15504,7 +15497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15519,7 +15512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15534,7 +15527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15549,7 +15542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15564,7 +15557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15579,7 +15572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15594,7 +15587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15609,7 +15602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15624,37 +15617,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4292, - label = "C/H2/CdCs;Cd_Cdd_rad/H", + index = 4286, + label = "C/H2/CdCs;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00512, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4286, - label = "C/H2/CdCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000917, 'cm^3/(mol*s)'), + A = (0.000917, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, E0 = (3.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15669,7 +15647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15684,7 +15662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15699,7 +15677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15714,7 +15692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15729,7 +15707,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4292, + label = "C/H2/CdCs;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00512, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15744,7 +15737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15759,7 +15752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15774,7 +15767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15789,7 +15782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15804,7 +15797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15819,7 +15812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15834,7 +15827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15849,7 +15842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15864,7 +15857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15879,7 +15872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15894,7 +15887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15909,7 +15902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15924,7 +15917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15939,7 +15932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15954,7 +15947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15969,7 +15962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15984,7 +15977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15999,7 +15992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16014,7 +16007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16029,7 +16022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16044,7 +16037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16059,7 +16052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16074,7 +16067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16089,7 +16082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16104,7 +16097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16119,7 +16112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16134,7 +16127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16149,7 +16142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16164,7 +16157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16179,7 +16172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16194,7 +16187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16209,7 +16202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16224,7 +16217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16239,7 +16232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16254,7 +16247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16269,7 +16262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16284,7 +16277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16299,7 +16292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16314,22 +16307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4338, - label = "C/H/Cs2Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000686, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16344,7 +16322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16359,7 +16337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16374,7 +16352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16389,7 +16367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16404,7 +16382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16419,7 +16397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16434,7 +16412,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4338, + label = "C/H/Cs2Cd;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000686, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16449,7 +16442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16464,7 +16457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16479,7 +16472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16494,7 +16487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16509,7 +16502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16524,7 +16517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16539,7 +16532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16554,7 +16547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16569,7 +16562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16584,7 +16577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16599,7 +16592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16614,7 +16607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16629,7 +16622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16644,7 +16637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16659,7 +16652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16674,7 +16667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16689,7 +16682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16704,7 +16697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16719,7 +16712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16734,7 +16727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16749,7 +16742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16764,7 +16757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16779,7 +16772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16794,7 +16787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16809,7 +16802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16824,7 +16817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16839,7 +16832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16854,7 +16847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16869,7 +16862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16884,7 +16877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16899,7 +16892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16914,7 +16907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16929,7 +16922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16944,7 +16937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16959,7 +16952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16974,22 +16967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4382, - label = "C/H2/CdCd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17004,7 +16982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17019,7 +16997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17034,7 +17012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17049,7 +17027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17064,7 +17042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17079,7 +17057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17094,7 +17072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17109,7 +17087,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4382, + label = "C/H2/CdCd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17124,7 +17117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17139,7 +17132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17154,7 +17147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17169,7 +17162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17184,7 +17177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17199,7 +17192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17214,7 +17207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17229,7 +17222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17244,7 +17237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17259,7 +17252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17274,7 +17267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17289,7 +17282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17304,7 +17297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17319,7 +17312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17334,7 +17327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17349,7 +17342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17364,7 +17357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17379,7 +17372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17394,7 +17387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17409,7 +17402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17424,7 +17417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17439,7 +17432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17454,7 +17447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17469,7 +17462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17484,7 +17477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17499,7 +17492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17514,7 +17507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17529,7 +17522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17544,7 +17537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17559,7 +17552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17574,7 +17567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17589,7 +17582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17604,7 +17597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17619,7 +17612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17634,7 +17627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17649,22 +17642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4427, - label = "C/H/CdCd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.000887, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17679,7 +17657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17694,7 +17672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17709,7 +17687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17724,7 +17702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17739,7 +17717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17754,7 +17732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17769,7 +17747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17784,7 +17762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17799,7 +17777,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4427, + label = "C/H/CdCd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.000887, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17814,7 +17807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17829,7 +17822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17844,7 +17837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17859,7 +17852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17874,7 +17867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17889,7 +17882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17904,7 +17897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17919,7 +17912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17934,7 +17927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17949,7 +17942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17964,7 +17957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17979,7 +17972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17994,7 +17987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18009,7 +18002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18024,7 +18017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18039,7 +18032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18054,7 +18047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18069,7 +18062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18084,7 +18077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18099,7 +18092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18114,7 +18107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18129,7 +18122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18144,7 +18137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18159,7 +18152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18174,7 +18167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18189,7 +18182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18204,7 +18197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18219,7 +18212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18234,7 +18227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18249,7 +18242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18264,7 +18257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18279,7 +18272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18294,7 +18287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18309,7 +18302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18324,22 +18317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4472, - label = "C/H3/Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0051, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18354,7 +18332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18369,7 +18347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18384,7 +18362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18399,7 +18377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18414,7 +18392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18429,7 +18407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18444,7 +18422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18459,7 +18437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18474,7 +18452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18489,7 +18467,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4472, + label = "C/H3/Ct;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0051, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18504,7 +18497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18519,7 +18512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18534,7 +18527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18549,7 +18542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18564,7 +18557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18579,7 +18572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18594,7 +18587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18609,7 +18602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18624,7 +18617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18639,7 +18632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18654,7 +18647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18669,7 +18662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18684,7 +18677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18699,7 +18692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18714,7 +18707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18729,7 +18722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18744,7 +18737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18759,7 +18752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18774,7 +18767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18789,7 +18782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18804,7 +18797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18819,7 +18812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18834,7 +18827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18849,7 +18842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18864,7 +18857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18879,7 +18872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18894,7 +18887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18909,7 +18902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18924,7 +18917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18939,7 +18932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18954,7 +18947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18969,7 +18962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18984,7 +18977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18999,22 +18992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4517, - label = "C/H2/CtCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00552, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19029,7 +19007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19044,7 +19022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19059,7 +19037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19074,7 +19052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19089,7 +19067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19104,7 +19082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19119,7 +19097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19134,7 +19112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19149,7 +19127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19164,7 +19142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19179,7 +19157,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4517, + label = "C/H2/CtCs;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00552, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19194,7 +19187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19209,7 +19202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19224,7 +19217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19239,7 +19232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19254,7 +19247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19269,7 +19262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19284,7 +19277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19299,7 +19292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19314,7 +19307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19329,7 +19322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19344,7 +19337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19359,7 +19352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19374,7 +19367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19389,7 +19382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19404,7 +19397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19419,7 +19412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19434,7 +19427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19449,7 +19442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19464,7 +19457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19479,7 +19472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19494,7 +19487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19509,7 +19502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19524,7 +19517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19539,7 +19532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19554,7 +19547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19569,7 +19562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19584,7 +19577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19599,7 +19592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19614,7 +19607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19629,7 +19622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19644,7 +19637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19659,7 +19652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19674,22 +19667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4562, - label = "C/H/Cs2Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00524, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19704,7 +19682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19719,7 +19697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19734,7 +19712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19749,7 +19727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19764,7 +19742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19779,7 +19757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19794,7 +19772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19809,7 +19787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19824,7 +19802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19839,7 +19817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19854,7 +19832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19869,7 +19847,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4562, + label = "C/H/Cs2Ct;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00524, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19884,7 +19877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19899,7 +19892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19914,7 +19907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19929,7 +19922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19944,7 +19937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19959,7 +19952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19974,7 +19967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19989,7 +19982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20004,7 +19997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20019,7 +20012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20034,7 +20027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20049,7 +20042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20064,7 +20057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20079,7 +20072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20094,7 +20087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20109,7 +20102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20124,7 +20117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20139,7 +20132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20154,7 +20147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20169,7 +20162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20184,7 +20177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20199,7 +20192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20214,7 +20207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20229,7 +20222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20244,7 +20237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20259,7 +20252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20274,7 +20267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20289,7 +20282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20304,7 +20297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20319,7 +20312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20334,7 +20327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20349,22 +20342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4607, - label = "C/H2/CtCt;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20379,7 +20357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20394,7 +20372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20409,7 +20387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20424,7 +20402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20439,7 +20417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20454,7 +20432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20469,7 +20447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20484,7 +20462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20499,7 +20477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20514,7 +20492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20529,7 +20507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20544,7 +20522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20559,7 +20537,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4607, + label = "C/H2/CtCt;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20574,7 +20567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20589,7 +20582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20604,7 +20597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20619,7 +20612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20634,7 +20627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20649,7 +20642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20664,7 +20657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20679,7 +20672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20694,7 +20687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20709,7 +20702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20724,7 +20717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20739,7 +20732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20754,7 +20747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20769,7 +20762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20784,7 +20777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20799,7 +20792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20814,7 +20807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20829,7 +20822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20844,7 +20837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20859,7 +20852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20874,7 +20867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20889,7 +20882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20904,7 +20897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20919,7 +20912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20934,7 +20927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20949,7 +20942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20964,7 +20957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20979,7 +20972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20994,7 +20987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21009,7 +21002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21024,22 +21017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4652, - label = "C/H/CtCt;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21054,7 +21032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21069,7 +21047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21084,7 +21062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21099,7 +21077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21114,7 +21092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21129,7 +21107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21144,7 +21122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21159,7 +21137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21174,7 +21152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21189,7 +21167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21204,7 +21182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21219,7 +21197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21234,7 +21212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21249,7 +21227,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4652, + label = "C/H/CtCt;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00177, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21264,7 +21257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21279,7 +21272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21294,7 +21287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21309,7 +21302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21324,7 +21317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21339,7 +21332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21354,7 +21347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21369,7 +21362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21384,7 +21377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21399,7 +21392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21414,7 +21407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21429,7 +21422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21444,7 +21437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21459,7 +21452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21474,7 +21467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21489,7 +21482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21504,7 +21497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21519,7 +21512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21534,7 +21527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21549,7 +21542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21564,7 +21557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21579,7 +21572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21594,7 +21587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21609,7 +21602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21624,7 +21617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21639,7 +21632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21654,7 +21647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21669,7 +21662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21684,7 +21677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21699,22 +21692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4697, - label = "C/H3/Cb;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21729,7 +21707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21744,7 +21722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21759,7 +21737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21774,7 +21752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21789,7 +21767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21804,7 +21782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21819,7 +21797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21834,7 +21812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21849,7 +21827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21864,7 +21842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21879,7 +21857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21894,7 +21872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21909,7 +21887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21924,7 +21902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21939,7 +21917,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4697, + label = "C/H3/Cb;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21954,7 +21947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21969,7 +21962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21984,7 +21977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21999,7 +21992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22014,7 +22007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22029,7 +22022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22044,7 +22037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22059,7 +22052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22074,7 +22067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22089,7 +22082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22104,7 +22097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22119,7 +22112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22134,7 +22127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22149,7 +22142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22164,7 +22157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22179,7 +22172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22194,7 +22187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22209,7 +22202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22224,7 +22217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22239,7 +22232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22254,7 +22247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22269,7 +22262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22284,7 +22277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22299,7 +22292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22314,7 +22307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22329,7 +22322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22344,7 +22337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22359,7 +22352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22374,22 +22367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4742, - label = "C/H2/CbCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00168, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22404,7 +22382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22419,7 +22397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22434,7 +22412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22449,7 +22427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22464,7 +22442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22479,7 +22457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22494,7 +22472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22509,7 +22487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22524,7 +22502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22539,7 +22517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22554,7 +22532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22569,7 +22547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22584,7 +22562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22599,7 +22577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22614,7 +22592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22629,7 +22607,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4742, + label = "C/H2/CbCs;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00168, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22644,7 +22637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22659,7 +22652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22674,7 +22667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22689,7 +22682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22704,7 +22697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22719,7 +22712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22734,7 +22727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22749,7 +22742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22764,7 +22757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22779,7 +22772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22794,7 +22787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22809,7 +22802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22824,7 +22817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22839,7 +22832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22854,7 +22847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22869,7 +22862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22884,7 +22877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22899,7 +22892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22914,7 +22907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22929,7 +22922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22944,7 +22937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22959,7 +22952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22974,7 +22967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22989,7 +22982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23004,7 +22997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23019,7 +23012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23034,7 +23027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23049,7 +23042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23064,22 +23057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4788, - label = "C/H/Cs2Cb;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23094,7 +23072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23109,7 +23087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23124,7 +23102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23139,7 +23117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23154,7 +23132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23169,7 +23147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23184,7 +23162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23199,7 +23177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23214,7 +23192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23229,7 +23207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23244,7 +23222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23259,7 +23237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23274,7 +23252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23289,7 +23267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23304,7 +23282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23319,7 +23297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23334,7 +23312,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4788, + label = "C/H/Cs2Cb;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000263, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23349,7 +23342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23364,7 +23357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23379,7 +23372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23394,7 +23387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23409,7 +23402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23424,7 +23417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23439,7 +23432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23454,7 +23447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23469,7 +23462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23484,7 +23477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23499,7 +23492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23514,7 +23507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23529,7 +23522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23544,7 +23537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23559,7 +23552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23574,7 +23567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23589,7 +23582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23604,7 +23597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23619,7 +23612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23634,7 +23627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23649,7 +23642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23664,7 +23657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23679,7 +23672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23694,7 +23687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23709,7 +23702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23724,7 +23717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23739,22 +23732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4833, - label = "Cd_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.001, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23769,7 +23747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23784,7 +23762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23799,7 +23777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23814,7 +23792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23829,7 +23807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23844,7 +23822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23859,7 +23837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23874,7 +23852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23889,7 +23867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23904,7 +23882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23919,7 +23897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23934,7 +23912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23949,7 +23927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23964,7 +23942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23979,7 +23957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23994,7 +23972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24009,7 +23987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24024,7 +24002,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4833, + label = "Cd_pri;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.001, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24039,7 +24032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24054,7 +24047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24069,7 +24062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24084,7 +24077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24099,7 +24092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24114,7 +24107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24129,7 +24122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24144,7 +24137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24159,7 +24152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24174,7 +24167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24189,7 +24182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24204,7 +24197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24219,7 +24212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24234,7 +24227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24249,7 +24242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24264,7 +24257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24279,7 +24272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24294,7 +24287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24309,7 +24302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24324,7 +24317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24339,7 +24332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24354,7 +24347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24369,7 +24362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24384,7 +24377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24399,22 +24392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4877, - label = "Cd/H/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24429,7 +24407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24444,7 +24422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24459,7 +24437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24474,7 +24452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24489,7 +24467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24504,7 +24482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24519,7 +24497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24534,7 +24512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24549,7 +24527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24564,7 +24542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24579,7 +24557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24594,7 +24572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24609,7 +24587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24624,7 +24602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24639,7 +24617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24654,7 +24632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24669,7 +24647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24684,7 +24662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24699,7 +24677,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4877, + label = "Cd/H/NonDeC;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.023, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24714,7 +24707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24729,7 +24722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24744,7 +24737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24759,7 +24752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24774,7 +24767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24789,7 +24782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24804,7 +24797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24819,7 +24812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24834,7 +24827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24849,7 +24842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24864,7 +24857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24879,7 +24872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24894,7 +24887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24909,7 +24902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24924,7 +24917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24939,7 +24932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24954,7 +24947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24969,7 +24962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24984,7 +24977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24999,7 +24992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25014,7 +25007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25029,7 +25022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25044,7 +25037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25059,7 +25052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25074,22 +25067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4922, - label = "Cd/H/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25104,7 +25082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25119,7 +25097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25134,7 +25112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25149,7 +25127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25164,7 +25142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25179,7 +25157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25194,7 +25172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25209,7 +25187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25224,7 +25202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25239,7 +25217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25254,7 +25232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25269,7 +25247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25284,7 +25262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25299,7 +25277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25314,7 +25292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25329,7 +25307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25344,7 +25322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25359,7 +25337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25374,7 +25352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25389,7 +25367,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4922, + label = "Cd/H/Cd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0265, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25404,7 +25397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25419,7 +25412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25434,7 +25427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25449,7 +25442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25464,7 +25457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25479,7 +25472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25494,7 +25487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25509,7 +25502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25524,7 +25517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25539,7 +25532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25554,7 +25547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25569,7 +25562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25584,7 +25577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25599,7 +25592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25614,7 +25607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25629,7 +25622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25644,7 +25637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25659,7 +25652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25674,7 +25667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25689,7 +25682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25704,7 +25697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25719,7 +25712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25734,7 +25727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25749,7 +25742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25764,22 +25757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4968, - label = "Cb_H;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25794,7 +25772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25809,7 +25787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25824,7 +25802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25839,7 +25817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25854,7 +25832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25869,7 +25847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25884,7 +25862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25899,7 +25877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25914,7 +25892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25929,7 +25907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25944,7 +25922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25959,7 +25937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25974,7 +25952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25989,7 +25967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26004,7 +25982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26019,7 +25997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26034,7 +26012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26049,7 +26027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26064,7 +26042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26079,7 +26057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26094,1687 +26072,1672 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( index = 4968, - label = "Cd_Cdd/H2;H_rad", + label = "Cb_H;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (1.63, 'cm^3/(mol*s)'), + A = (0.00123, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4991, - label = "Cd_Cdd/H2;C_methyl", + index = 4968, + label = "Cd_Cdd/H2;H_rad", kinetics = ArrheniusEP( - A = (0.0387, 'cm^3/(mol*s)'), + A = (1.63, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.6, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4992, - label = "Cd_Cdd/H2;C_rad/H2/Cs", + index = 4969, + label = "Cd/H/Ct;C_methyl", kinetics = ArrheniusEP( - A = (0.00545, 'cm^3/(mol*s)'), + A = (0.00698, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4993, - label = "Cd_Cdd/H2;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00631, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4994, - label = "Cd_Cdd/H2;C_rad/Cs3", + index = 4970, + label = "Cd/H/Ct;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (0.00635, 'cm^3/(mol*s)'), + A = (0.0012, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (4.6, 'kcal/mol'), + E0 = (7.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4995, - label = "Cd_Cdd/H2;C_rad/H2/Cd", + index = 4971, + label = "Cd/H/Ct;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), + A = (0.00169, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.5, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4996, - label = "Cd_Cdd/H2;C_rad/H/CdCs", + index = 4972, + label = "Cd/H/Ct;C_rad/Cs3", kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), + A = (0.00207, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.2, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4997, - label = "Cd_Cdd/H2;C_rad/CdCs2", + index = 4973, + label = "Cd/H/Ct;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (0.00263, 'cm^3/(mol*s)'), + A = (0.0189, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.5, 'kcal/mol'), + E0 = (18.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4998, - label = "Cd_Cdd/H2;C_rad/H/CdCd", + index = 4974, + label = "Cd/H/Ct;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (0.0213, 'cm^3/(mol*s)'), + A = (0.0143, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.6, 'kcal/mol'), + E0 = (20.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4999, - label = "Cd_Cdd/H2;C_rad/CdCdCs", + index = 4975, + label = "Cd/H/Ct;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (0.000953, 'cm^3/(mol*s)'), + A = (0.00271, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20, 'kcal/mol'), + E0 = (21, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5000, - label = "Cd_Cdd/H2;C_rad/H2/Ct", + index = 4976, + label = "Cd/H/Ct;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), + A = (0.057, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (28.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5001, - label = "Cd_Cdd/H2;C_rad/H/CtCs", + index = 4977, + label = "Cd/H/Ct;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (0.00457, 'cm^3/(mol*s)'), + A = (0.00312, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (29.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5002, - label = "Cd_Cdd/H2;C_rad/CtCs2", + index = 4978, + label = "Cd/H/Ct;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), + A = (0.00965, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.9, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5003, - label = "Cd_Cdd/H2;C_rad/H/CtCt", + index = 4979, + label = "Cd/H/Ct;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (0.00646, 'cm^3/(mol*s)'), + A = (0.00388, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (16.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5004, - label = "Cd_Cdd/H2;C_rad/CtCtCs", + index = 4980, + label = "Cd/H/Ct;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (0.00026, 'cm^3/(mol*s)'), + A = (0.00178, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.8, 'kcal/mol'), + E0 = (17.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5005, - label = "Cd_Cdd/H2;C_rad/H2/Cb", + index = 4981, + label = "Cd/H/Ct;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (0.0252, 'cm^3/(mol*s)'), + A = (0.0173, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.4, 'kcal/mol'), + E0 = (23, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5006, - label = "Cd_Cdd/H2;C_rad/H/CbCs", + index = 4982, + label = "Cd/H/Ct;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), + A = (0.000851, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (24.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5007, - label = "Cd_Cdd/H2;C_rad/CbCs2", + index = 4983, + label = "Cd/H/Ct;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (0.000522, 'cm^3/(mol*s)'), + A = (0.0175, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (16.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5008, - label = "Cd_Cdd/H2;Cd_pri_rad", + index = 4984, + label = "Cd/H/Ct;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (0.0417, 'cm^3/(mol*s)'), + A = (0.00901, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (17.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5009, - label = "Cd_Cdd/H2;Cd_rad/NonDeC", + index = 4985, + label = "Cd/H/Ct;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (0.0236, 'cm^3/(mol*s)'), + A = (0.00054, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (0.8, 'kcal/mol'), + E0 = (17.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5010, - label = "Cd_Cdd/H2;Cd_rad/Cd", + index = 4986, + label = "Cd/H/Ct;Cd_pri_rad", kinetics = ArrheniusEP( - A = (0.0193, 'cm^3/(mol*s)'), + A = (0.00753, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.7, 'kcal/mol'), + E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5011, - label = "Cd_Cdd/H2;Cb_rad", + index = 4987, + label = "Cd/H/Ct;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (0.0531, 'cm^3/(mol*s)'), + A = (0.00519, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (2.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5012, - label = "Cd_Cdd/H2;Cd_Cdd_rad/H", + index = 4988, + label = "Cd/H/Ct;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (0.0308, 'cm^3/(mol*s)'), + A = (0.00347, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5013, - label = "Cd_Cdd/H2;Cd_rad/Ct", + index = 4989, + label = "Cd/H/Ct;Cb_rad", kinetics = ArrheniusEP( - A = (0.00452, 'cm^3/(mol*s)'), + A = (0.00958, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5014, - label = "Cd_Cdd/H2;C_rad/H2/S", + index = 4990, + label = "Cd/H/Ct;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), + A = (0.0214, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.1, 'kcal/mol'), + E0 = (16.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5015, - label = "Cd_Cdd/H2;C_rad/H/CsS", + index = 4991, + label = "Cd_Cdd/H2;C_methyl", kinetics = ArrheniusEP( - A = (0.0343, 'cm^3/(mol*s)'), + A = (0.0387, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (7, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5016, - label = "Cd_Cdd/H2;C_rad/Cs2S", + index = 4991, + label = "Cd/H/Ct;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.0199, 'cm^3/(mol*s)'), + A = (0.00279, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5017, - label = "Cd_Cdd/H2;C_rad/H2/CS", + index = 4992, + label = "Cd_Cdd/H2;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (0.0195, 'cm^3/(mol*s)'), + A = (0.00545, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.5, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5018, - label = "Cd_Cdd/H2;C_rad/H/CSCs", + index = 4992, + label = "Cd/H/Ct;C_rad/H/CsS", kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), + A = (0.00955, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.3, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5019, - label = "Cd_Cdd/H2;C_rad/CSCs2", + index = 4993, + label = "Cd_Cdd/H2;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), + A = (0.00631, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5020, - label = "Cd_Cdd/H2;Cd_rad/NonDeS", + index = 4993, + label = "Cd/H/Ct;C_rad/Cs2S", kinetics = ArrheniusEP( - A = (0.0154, 'cm^3/(mol*s)'), + A = (0.00675, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-3.3, 'kcal/mol'), + E0 = (11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5021, - label = "Cd_Cdd/H2;Cd_rad/CS", + index = 4994, + label = "Cd_Cdd/H2;C_rad/Cs3", kinetics = ArrheniusEP( - A = (0.167, 'cm^3/(mol*s)'), + A = (0.00635, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.4, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5022, - label = "Cd_Cdd/H2;C_rad/H/CdS", + index = 4994, + label = "Cd/H/Ct;C_rad/H2/CS", kinetics = ArrheniusEP( - A = (0.0514, 'cm^3/(mol*s)'), + A = (0.0228, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.3, 'kcal/mol'), + E0 = (22.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5023, - label = "Cd_Cdd/H2;C_rad/CdCsS", + index = 4995, + label = "Cd_Cdd/H2;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (0.0066, 'cm^3/(mol*s)'), + A = (0.0272, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.2, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5024, - label = "Cd_Cdd/H2;C_rad/H/CSS", + index = 4995, + label = "Cd/H/Ct;C_rad/H/CSCs", kinetics = ArrheniusEP( - A = (0.241, 'cm^3/(mol*s)'), + A = (0.0433, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (25.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5025, - label = "Cd_Cdd/H2;C_rad/CSCsS", + index = 4996, + label = "Cd_Cdd/H2;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (0.0639, 'cm^3/(mol*s)'), + A = (0.0169, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.6, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5026, - label = "Cd_Cdd/H2;C_rad/H/CtS", + index = 4996, + label = "Cd/H/Ct;C_rad/CSCs2", kinetics = ArrheniusEP( - A = (0.0261, 'cm^3/(mol*s)'), + A = (0.0243, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.3, 'kcal/mol'), + E0 = (27.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5027, - label = "Cd_Cdd/H2;C_rad/CtCsS", + index = 4997, + label = "Cd_Cdd/H2;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (0.0103, 'cm^3/(mol*s)'), + A = (0.00263, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5028, - label = "Cd_Cdd/H2;C_rad/H/CbS", + index = 4997, + label = "Cd/H/Ct;Cd_rad/NonDeS", kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), + A = (0.0179, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13, 'kcal/mol'), + E0 = (3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5029, - label = "Cd_Cdd/H2;C_rad/CbCsS", + index = 4998, + label = "Cd_Cdd/H2;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (0.00444, 'cm^3/(mol*s)'), + A = (0.0213, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.1, 'kcal/mol'), + E0 = (20.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5030, - label = "Cd_Cdd/H2;CS_pri_rad", + index = 4998, + label = "Cd/H/Ct;Cd_rad/CS", kinetics = ArrheniusEP( - A = (0.144, 'cm^3/(mol*s)'), + A = (0.0301, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5031, - label = "Cd_Cdd/H2;CS_rad/Cs", + index = 4999, + label = "Cd_Cdd/H2;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (0.0918, 'cm^3/(mol*s)'), + A = (0.000953, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (20, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5032, - label = "Cd_Cdd/H2;CS_rad/S", + index = 4999, + label = "Cd/H/Ct;C_rad/H/CdS", kinetics = ArrheniusEP( - A = (0.136, 'cm^3/(mol*s)'), + A = (0.0452, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5033, - label = "Cd_Cdd/H2;CS_rad/Cd", + index = 5000, + label = "Cd_Cdd/H2;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (0.0603, 'cm^3/(mol*s)'), + A = (0.0139, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.2, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5034, - label = "Cd_Cdd/H2;CS_rad/Ct", + index = 5000, + label = "Cd/H/Ct;C_rad/CdCsS", kinetics = ArrheniusEP( - A = (0.169, 'cm^3/(mol*s)'), + A = (0.00708, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (18.8, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5035, - label = "Cd/H/Ct;H_rad", + index = 5001, + label = "Cd_Cdd/H2;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (0.295, 'cm^3/(mol*s)'), + A = (0.00457, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4969, - label = "Cd/H/Ct;C_methyl", + index = 5001, + label = "Cd/H/Ct;C_rad/H/CSS", kinetics = ArrheniusEP( - A = (0.00698, 'cm^3/(mol*s)'), + A = (0.355, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (31.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4970, - label = "Cd/H/Ct;C_rad/H2/Cs", + index = 5002, + label = "Cd_Cdd/H2;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (0.0012, 'cm^3/(mol*s)'), + A = (0.00172, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (10.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4971, - label = "Cd/H/Ct;C_rad/H/NonDeC", + index = 5002, + label = "Cd/H/Ct;C_rad/CSCsS", kinetics = ArrheniusEP( - A = (0.00169, 'cm^3/(mol*s)'), + A = (0.115, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (33.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4972, - label = "Cd/H/Ct;C_rad/Cs3", + index = 5003, + label = "Cd_Cdd/H2;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), + A = (0.00646, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4973, - label = "Cd/H/Ct;C_rad/H2/Cd", + index = 5003, + label = "Cd/H/Ct;C_rad/H/CtS", kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), + A = (0.0229, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (18.7, 'kcal/mol'), + E0 = (20.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4974, - label = "Cd/H/Ct;C_rad/H/CdCs", + index = 5004, + label = "Cd_Cdd/H2;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), + A = (0.00026, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.5, 'kcal/mol'), + E0 = (14.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4975, - label = "Cd/H/Ct;C_rad/CdCs2", + index = 5004, + label = "Cd/H/Ct;C_rad/CtCsS", kinetics = ArrheniusEP( - A = (0.00271, 'cm^3/(mol*s)'), + A = (0.011, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (21, 'kcal/mol'), + E0 = (21.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4976, - label = "Cd/H/Ct;C_rad/H/CdCd", + index = 5005, + label = "Cd_Cdd/H2;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (0.057, 'cm^3/(mol*s)'), + A = (0.0252, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (28.8, 'kcal/mol'), + E0 = (12.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4977, - label = "Cd/H/Ct;C_rad/CdCdCs", + index = 5005, + label = "Cd/H/Ct;C_rad/H/CbS", kinetics = ArrheniusEP( - A = (0.00312, 'cm^3/(mol*s)'), + A = (0.0108, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (29.2, 'kcal/mol'), + E0 = (20.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4978, - label = "Cd/H/Ct;C_rad/H2/Ct", + index = 5006, + label = "Cd_Cdd/H2;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (0.00965, 'cm^3/(mol*s)'), + A = (0.0106, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (12.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4979, - label = "Cd/H/Ct;C_rad/H/CtCs", + index = 5006, + label = "Cd/H/Ct;C_rad/CbCsS", kinetics = ArrheniusEP( - A = (0.00388, 'cm^3/(mol*s)'), + A = (0.00476, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.5, 'kcal/mol'), + E0 = (19.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4980, - label = "Cd/H/Ct;C_rad/CtCs2", + index = 5007, + label = "Cd_Cdd/H2;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (0.00178, 'cm^3/(mol*s)'), + A = (0.000522, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4981, - label = "Cd/H/Ct;C_rad/H/CtCt", + index = 5007, + label = "Cd/H/Ct;CS_pri_rad", kinetics = ArrheniusEP( - A = (0.0173, 'cm^3/(mol*s)'), + A = (0.0259, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (23, 'kcal/mol'), + E0 = (12.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4982, - label = "Cd/H/Ct;C_rad/CtCtCs", + index = 5008, + label = "Cd_Cdd/H2;Cd_pri_rad", kinetics = ArrheniusEP( - A = (0.000851, 'cm^3/(mol*s)'), + A = (0.0417, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (24.1, 'kcal/mol'), + E0 = (1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4983, - label = "Cd/H/Ct;C_rad/H2/Cb", + index = 5008, + label = "Cd/H/Ct;CS_rad/Cs", kinetics = ArrheniusEP( - A = (0.0175, 'cm^3/(mol*s)'), + A = (0.0202, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.6, 'kcal/mol'), + E0 = (12.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4984, - label = "Cd/H/Ct;C_rad/H/CbCs", + index = 5009, + label = "Cd_Cdd/H2;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (0.00901, 'cm^3/(mol*s)'), + A = (0.0236, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4985, - label = "Cd/H/Ct;C_rad/CbCs2", + index = 5009, + label = "Cd/H/Ct;CS_rad/S", kinetics = ArrheniusEP( - A = (0.00054, 'cm^3/(mol*s)'), + A = (0.0309, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.1, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4986, - label = "Cd/H/Ct;Cd_pri_rad", + index = 5010, + label = "Cd_Cdd/H2;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (0.00753, 'cm^3/(mol*s)'), + A = (0.0193, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1.4, 'kcal/mol'), + E0 = (8.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4987, - label = "Cd/H/Ct;Cd_rad/NonDeC", + index = 5010, + label = "Cd/H/Ct;CS_rad/Cd", kinetics = ArrheniusEP( - A = (0.00519, 'cm^3/(mol*s)'), + A = (0.0109, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (2.2, 'kcal/mol'), + E0 = (15.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4988, - label = "Cd/H/Ct;Cd_rad/Cd", + index = 5011, + label = "Cd_Cdd/H2;Cb_rad", kinetics = ArrheniusEP( - A = (0.00347, 'cm^3/(mol*s)'), + A = (0.0531, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (9, 'kcal/mol'), + E0 = (-1.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4989, - label = "Cd/H/Ct;Cb_rad", + index = 5011, + label = "Cd/H/Ct;CS_rad/Ct", kinetics = ArrheniusEP( - A = (0.00958, 'cm^3/(mol*s)'), + A = (0.0304, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-1.4, 'kcal/mol'), + E0 = (19.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4990, - label = "Cd/H/Ct;Cd_Cdd_rad/H", + index = 5012, + label = "Cd_Cdd/H2;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), + A = (0.0308, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.1, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5058, - label = "Cd/H/Ct;Cd_rad/Ct", + index = 5012, + label = "C/H3/S;H_rad", kinetics = ArrheniusEP( - A = (0.000816, 'cm^3/(mol*s)'), + A = (0.0556, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6.3, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4991, - label = "Cd/H/Ct;C_rad/H2/S", + index = 5013, + label = "Cd_Cdd/H2;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00279, 'cm^3/(mol*s)'), + A = (0.00452, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4992, - label = "Cd/H/Ct;C_rad/H/CsS", + index = 5013, + label = "C/H3/S;C_methyl", kinetics = ArrheniusEP( - A = (0.00955, 'cm^3/(mol*s)'), + A = (0.00132, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4993, - label = "Cd/H/Ct;C_rad/Cs2S", + index = 5014, + label = "Cd_Cdd/H2;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.00675, 'cm^3/(mol*s)'), + A = (0.0122, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (8.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4994, - label = "Cd/H/Ct;C_rad/H2/CS", + index = 5014, + label = "C/H3/S;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (0.0228, 'cm^3/(mol*s)'), + A = (0.000218, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.2, 'kcal/mol'), + E0 = (6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4995, - label = "Cd/H/Ct;C_rad/H/CSCs", + index = 5015, + label = "Cd_Cdd/H2;C_rad/H/CsS", kinetics = ArrheniusEP( - A = (0.0433, 'cm^3/(mol*s)'), + A = (0.0343, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (25.1, 'kcal/mol'), + E0 = (7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4996, - label = "Cd/H/Ct;C_rad/CSCs2", + index = 5015, + label = "C/H3/S;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (0.0243, 'cm^3/(mol*s)'), + A = (0.000296, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (27.6, 'kcal/mol'), + E0 = (6.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4997, - label = "Cd/H/Ct;Cd_rad/NonDeS", + index = 5016, + label = "Cd_Cdd/H2;C_rad/Cs2S", kinetics = ArrheniusEP( - A = (0.0179, 'cm^3/(mol*s)'), + A = (0.0199, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.4, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4998, - label = "Cd/H/Ct;Cd_rad/CS", + index = 5016, + label = "C/H3/S;C_rad/Cs3", kinetics = ArrheniusEP( - A = (0.0301, 'cm^3/(mol*s)'), + A = (0.00035, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.7, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4999, - label = "Cd/H/Ct;C_rad/H/CdS", + index = 5017, + label = "Cd_Cdd/H2;C_rad/H2/CS", kinetics = ArrheniusEP( - A = (0.0452, 'cm^3/(mol*s)'), + A = (0.0195, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (15.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5000, - label = "Cd/H/Ct;C_rad/CdCsS", + index = 5017, + label = "C/H3/S;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (0.00708, 'cm^3/(mol*s)'), + A = (0.00282, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (15.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5001, - label = "Cd/H/Ct;C_rad/H/CSS", + index = 5018, + label = "Cd_Cdd/H2;C_rad/H/CSCs", kinetics = ArrheniusEP( - A = (0.355, 'cm^3/(mol*s)'), + A = (0.0304, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (31.9, 'kcal/mol'), + E0 = (17.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5002, - label = "Cd/H/Ct;C_rad/CSCsS", + index = 5018, + label = "C/H3/S;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (0.115, 'cm^3/(mol*s)'), + A = (0.00206, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (33.2, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5003, - label = "Cd/H/Ct;C_rad/H/CtS", + index = 5019, + label = "Cd_Cdd/H2;C_rad/CSCs2", kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), + A = (0.014, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.4, 'kcal/mol'), + E0 = (18.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5004, - label = "Cd/H/Ct;C_rad/CtCsS", + index = 5019, + label = "C/H3/S;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), + A = (0.000376, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (21.2, 'kcal/mol'), + E0 = (16.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5005, - label = "Cd/H/Ct;C_rad/H/CbS", + index = 5020, + label = "Cd_Cdd/H2;Cd_rad/NonDeS", kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), + A = (0.0154, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.1, 'kcal/mol'), + E0 = (-3.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5006, - label = "Cd/H/Ct;C_rad/CbCsS", + index = 5020, + label = "C/H3/S;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (0.00476, 'cm^3/(mol*s)'), + A = (0.00673, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (19.2, 'kcal/mol'), + E0 = (22.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5007, - label = "Cd/H/Ct;CS_pri_rad", + index = 5021, + label = "Cd_Cdd/H2;Cd_rad/CS", kinetics = ArrheniusEP( - A = (0.0259, 'cm^3/(mol*s)'), + A = (0.167, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.9, 'kcal/mol'), + E0 = (16.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5008, - label = "Cd/H/Ct;CS_rad/Cs", + index = 5021, + label = "C/H3/S;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), + A = (0.000355, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.6, 'kcal/mol'), + E0 = (22.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5009, - label = "Cd/H/Ct;CS_rad/S", + index = 5022, + label = "Cd_Cdd/H2;C_rad/H/CdS", kinetics = ArrheniusEP( - A = (0.0309, 'cm^3/(mol*s)'), + A = (0.0514, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.2, 'kcal/mol'), + E0 = (15.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5010, - label = "Cd/H/Ct;CS_rad/Cd", + index = 5022, + label = "C/H3/S;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (0.0109, 'cm^3/(mol*s)'), + A = (0.00144, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.5, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5011, - label = "Cd/H/Ct;CS_rad/Ct", + index = 5023, + label = "Cd_Cdd/H2;C_rad/CdCsS", kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), + A = (0.0066, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (19.1, 'kcal/mol'), + E0 = (14.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5012, - label = "C/H3/S;H_rad", + index = 5023, + label = "C/H3/S;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (0.0556, 'cm^3/(mol*s)'), + A = (0.000558, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (12.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5013, - label = "C/H3/S;C_methyl", + index = 5024, + label = "Cd_Cdd/H2;C_rad/H/CSS", kinetics = ArrheniusEP( - A = (0.00132, 'cm^3/(mol*s)'), + A = (0.241, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5014, - label = "C/H3/S;C_rad/H2/Cs", + index = 5024, + label = "C/H3/S;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (0.000218, 'cm^3/(mol*s)'), + A = (0.000247, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6.4, 'kcal/mol'), + E0 = (12.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5015, - label = "C/H3/S;C_rad/H/NonDeC", + index = 5025, + label = "Cd_Cdd/H2;C_rad/CSCsS", kinetics = ArrheniusEP( - A = (0.000296, 'cm^3/(mol*s)'), + A = (0.0639, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6.5, 'kcal/mol'), + E0 = (22.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5016, - label = "C/H3/S;C_rad/Cs3", + index = 5025, + label = "C/H3/S;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (0.00035, 'cm^3/(mol*s)'), + A = (0.00204, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.8, 'kcal/mol'), + E0 = (17.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5017, - label = "C/H3/S;C_rad/H2/Cd", + index = 5026, + label = "Cd_Cdd/H2;C_rad/H/CtS", kinetics = ArrheniusEP( - A = (0.00282, 'cm^3/(mol*s)'), + A = (0.0261, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.7, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5018, - label = "C/H3/S;C_rad/H/CdCs", + index = 5026, + label = "C/H3/S;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (0.00206, 'cm^3/(mol*s)'), + A = (9.69e-05, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.7, 'kcal/mol'), + E0 = (17.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5019, - label = "C/H3/S;C_rad/CdCs2", + index = 5027, + label = "Cd_Cdd/H2;C_rad/CtCsS", kinetics = ArrheniusEP( - A = (0.000376, 'cm^3/(mol*s)'), + A = (0.0103, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.5, 'kcal/mol'), + E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5020, - label = "C/H3/S;C_rad/H/CdCd", + index = 5027, + label = "C/H3/S;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (0.00673, 'cm^3/(mol*s)'), + A = (0.00262, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.9, 'kcal/mol'), + E0 = (13.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5021, - label = "C/H3/S;C_rad/CdCdCs", + index = 5028, + label = "Cd_Cdd/H2;C_rad/H/CbS", kinetics = ArrheniusEP( - A = (0.000355, 'cm^3/(mol*s)'), + A = (0.0123, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.7, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5022, - label = "C/H3/S;C_rad/H2/Ct", + index = 5028, + label = "C/H3/S;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), + A = (0.0013, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (13.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5023, - label = "C/H3/S;C_rad/H/CtCs", + index = 5029, + label = "Cd_Cdd/H2;C_rad/CbCsS", kinetics = ArrheniusEP( - A = (0.000558, 'cm^3/(mol*s)'), + A = (0.00444, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.7, 'kcal/mol'), + E0 = (11.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5024, - label = "C/H3/S;C_rad/CtCs2", + index = 5029, + label = "C/H3/S;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (0.000247, 'cm^3/(mol*s)'), + A = (7.48e-05, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5025, - label = "C/H3/S;C_rad/H/CtCt", + index = 5030, + label = "Cd_Cdd/H2;CS_pri_rad", kinetics = ArrheniusEP( - A = (0.00204, 'cm^3/(mol*s)'), + A = (0.144, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.2, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5026, - label = "C/H3/S;C_rad/CtCtCs", + index = 5030, + label = "C/H3/S;Cd_pri_rad", kinetics = ArrheniusEP( - A = (9.69e-05, 'cm^3/(mol*s)'), + A = (0.00142, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.5, 'kcal/mol'), + E0 = (1.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5027, - label = "C/H3/S;C_rad/H2/Cb", + index = 5031, + label = "Cd_Cdd/H2;CS_rad/Cs", kinetics = ArrheniusEP( - A = (0.00262, 'cm^3/(mol*s)'), + A = (0.0918, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.6, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5028, - label = "C/H3/S;C_rad/H/CbCs", + index = 5031, + label = "C/H3/S;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), + A = (0.000944, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5029, - label = "C/H3/S;C_rad/CbCs2", + index = 5032, + label = "Cd_Cdd/H2;CS_rad/S", kinetics = ArrheniusEP( - A = (7.48e-05, 'cm^3/(mol*s)'), + A = (0.136, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (12.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5030, - label = "C/H3/S;Cd_pri_rad", + index = 5032, + label = "C/H3/S;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (0.00142, 'cm^3/(mol*s)'), + A = (0.000656, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1.1, 'kcal/mol'), + E0 = (8.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5031, - label = "C/H3/S;Cd_rad/NonDeC", + index = 5033, + label = "Cd_Cdd/H2;CS_rad/Cd", kinetics = ArrheniusEP( - A = (0.000944, 'cm^3/(mol*s)'), + A = (0.0603, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1.2, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5032, - label = "C/H3/S;Cd_rad/Cd", + index = 5033, + label = "C/H3/S;Cb_rad", kinetics = ArrheniusEP( - A = (0.000656, 'cm^3/(mol*s)'), + A = (0.00181, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.7, 'kcal/mol'), + E0 = (-1.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5033, - label = "C/H3/S;Cb_rad", + index = 5034, + label = "Cd_Cdd/H2;CS_rad/Ct", kinetics = ArrheniusEP( - A = (0.00181, 'cm^3/(mol*s)'), + A = (0.169, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (18.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27789,22 +27752,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5103, - label = "C/H3/S;Cd_rad/Ct", + index = 5035, + label = "Cd/H/Ct;H_rad", kinetics = ArrheniusEP( - A = (0.000154, 'cm^3/(mol*s)'), + A = (0.295, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27819,7 +27782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27834,7 +27797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27849,7 +27812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27864,7 +27827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27879,7 +27842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27894,7 +27857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27909,7 +27872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27924,7 +27887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27939,7 +27902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27954,7 +27917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27969,7 +27932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27984,7 +27947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27999,7 +27962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28014,7 +27977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28029,7 +27992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28044,7 +28007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28059,7 +28022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28074,7 +28037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28089,7 +28052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28104,7 +28067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28119,7 +28082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28134,7 +28097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28149,7 +28112,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5058, + label = "Cd/H/Ct;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000816, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28164,7 +28142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28179,7 +28157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28194,7 +28172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28209,7 +28187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28224,7 +28202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28239,7 +28217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28254,7 +28232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28269,7 +28247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28284,7 +28262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28299,7 +28277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28314,7 +28292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28329,7 +28307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28344,7 +28322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28359,7 +28337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28374,7 +28352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28389,7 +28367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28404,7 +28382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28419,7 +28397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28434,7 +28412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28449,7 +28427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28464,22 +28442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5148, - label = "C/H2/CsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000361, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28494,7 +28457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28509,7 +28472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28524,7 +28487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28539,7 +28502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28554,7 +28517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28569,7 +28532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28584,7 +28547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28599,7 +28562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28614,7 +28577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28629,7 +28592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28644,7 +28607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28659,7 +28622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28674,7 +28637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28689,7 +28652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28704,7 +28667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28719,7 +28682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28734,7 +28697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28749,7 +28712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28764,7 +28727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28779,7 +28742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28794,7 +28757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28809,7 +28772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28824,7 +28787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28839,7 +28802,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5103, + label = "C/H3/S;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28854,7 +28832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28869,7 +28847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28884,7 +28862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28899,7 +28877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28914,7 +28892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28929,7 +28907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28944,7 +28922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28959,7 +28937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28974,7 +28952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28989,7 +28967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29004,7 +28982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29019,7 +28997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29034,7 +29012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29049,7 +29027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29064,7 +29042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29079,7 +29057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29094,7 +29072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29109,7 +29087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29124,7 +29102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29139,22 +29117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5193, - label = "C/H/Cs2S;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29169,7 +29132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29184,7 +29147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29199,7 +29162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29214,7 +29177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29229,7 +29192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29244,7 +29207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29259,7 +29222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29274,7 +29237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29289,7 +29252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29304,7 +29267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29319,7 +29282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29334,7 +29297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29349,7 +29312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29364,7 +29327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29379,7 +29342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29394,7 +29357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29409,7 +29372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29424,7 +29387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29439,7 +29402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29454,7 +29417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29469,7 +29432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29484,7 +29447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29499,7 +29462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29514,7 +29477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29529,7 +29492,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5148, + label = "C/H2/CsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000361, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29544,7 +29522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29559,7 +29537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29574,7 +29552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29589,7 +29567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29604,7 +29582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29619,7 +29597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29634,7 +29612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29649,7 +29627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29664,7 +29642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29679,7 +29657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29694,7 +29672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29709,7 +29687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29724,7 +29702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29739,7 +29717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29754,7 +29732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29769,7 +29747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29784,7 +29762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29799,7 +29777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29814,22 +29792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5238, - label = "C/H3/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29844,7 +29807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29859,7 +29822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29874,7 +29837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29889,7 +29852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29904,7 +29867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29919,7 +29882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29934,7 +29897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29949,7 +29912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29964,7 +29927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29979,7 +29942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29994,7 +29957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30009,7 +29972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30024,7 +29987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30039,7 +30002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30054,7 +30017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30069,7 +30032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30084,7 +30047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30099,7 +30062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30114,7 +30077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30129,7 +30092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30144,7 +30107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30159,7 +30122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30174,7 +30137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30189,7 +30152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30204,7 +30167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30219,7 +30182,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5193, + label = "C/H/Cs2S;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30234,7 +30212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30249,7 +30227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30264,7 +30242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30279,7 +30257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30294,7 +30272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30309,7 +30287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30324,7 +30302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30339,7 +30317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30354,7 +30332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30369,7 +30347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30384,7 +30362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30399,7 +30377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30414,7 +30392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30429,7 +30407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30444,7 +30422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30459,7 +30437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30474,7 +30452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30489,22 +30467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5283, - label = "C/H2/CSCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30519,7 +30482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30534,7 +30497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30549,7 +30512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30564,7 +30527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30579,7 +30542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30594,7 +30557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30609,7 +30572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30624,7 +30587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30639,7 +30602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30654,7 +30617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30669,7 +30632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30684,7 +30647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30699,7 +30662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30714,7 +30677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30729,7 +30692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30744,7 +30707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30759,7 +30722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30774,7 +30737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30789,7 +30752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30804,7 +30767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30819,7 +30782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30834,7 +30797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30849,7 +30812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30864,7 +30827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30879,7 +30842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30894,22 +30857,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5237, + label = "C/H/Cs2CS;C_rad/H2/Cd", + kinetics = ArrheniusEP( + A = (0.000872, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5237, - label = "C/H/Cs2CS;C_rad/H2/Cd", + index = 5238, + label = "C/H3/CS;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.000872, 'cm^3/(mol*s)'), + A = (0.000386, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (4.7, 'kcal/mol'), + E0 = (3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30924,7 +30902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30939,7 +30917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30954,7 +30932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30969,7 +30947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30984,7 +30962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30999,7 +30977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31014,7 +30992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31029,7 +31007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31044,7 +31022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31059,7 +31037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31074,7 +31052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31089,7 +31067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31104,7 +31082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31119,7 +31097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31134,7 +31112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31149,7 +31127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31164,22 +31142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5328, - label = "C/H/Cs2CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000362, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31194,7 +31157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31209,7 +31172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31224,7 +31187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31239,7 +31202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31254,7 +31217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31269,7 +31232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31284,7 +31247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31299,7 +31262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31314,7 +31277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31329,7 +31292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31344,7 +31307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31359,7 +31322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31374,7 +31337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31389,7 +31352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31404,7 +31367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31419,7 +31382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31434,7 +31397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31449,7 +31412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31464,7 +31427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31479,7 +31442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31494,7 +31457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31509,7 +31472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31524,7 +31487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31539,7 +31502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31554,7 +31517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31569,7 +31532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31584,7 +31547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31599,7 +31562,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5283, + label = "C/H2/CSCs;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000548, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31614,7 +31592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31629,7 +31607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31644,7 +31622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31659,7 +31637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31674,7 +31652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31689,7 +31667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31704,7 +31682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31719,7 +31697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31734,7 +31712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31749,7 +31727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31764,7 +31742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31779,7 +31757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31794,7 +31772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31809,7 +31787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31824,7 +31802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31839,22 +31817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5373, - label = "Cd/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000518, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31869,7 +31832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31884,7 +31847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31899,7 +31862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31914,7 +31877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31929,7 +31892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31944,7 +31907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31959,7 +31922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31974,7 +31937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31989,7 +31952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32004,7 +31967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32019,7 +31982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32034,7 +31997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32049,7 +32012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32064,7 +32027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32079,7 +32042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32094,7 +32057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32109,7 +32072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32124,7 +32087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32139,7 +32102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32154,7 +32117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32169,7 +32132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32184,7 +32147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32199,7 +32162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32214,7 +32177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32229,7 +32192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32244,7 +32207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32259,7 +32222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32274,7 +32237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32289,7 +32252,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5328, + label = "C/H/Cs2CS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000362, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32304,7 +32282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32319,7 +32297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32334,7 +32312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32349,7 +32327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32364,7 +32342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32379,7 +32357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32394,7 +32372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32409,7 +32387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32424,7 +32402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32439,7 +32417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32454,7 +32432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32469,7 +32447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32484,7 +32462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32499,7 +32477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32514,22 +32492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5418, - label = "Cd/H/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32544,7 +32507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32559,7 +32522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32574,7 +32537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32589,7 +32552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32604,7 +32567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32619,7 +32582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32634,7 +32597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32649,7 +32612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32664,7 +32627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32679,7 +32642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32694,7 +32657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32709,7 +32672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32724,7 +32687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32739,7 +32702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32754,7 +32717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32769,7 +32732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32784,7 +32747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32799,7 +32762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32814,7 +32777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32829,7 +32792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32844,7 +32807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32859,7 +32822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32874,7 +32837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32889,7 +32852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32904,7 +32867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32919,7 +32882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32934,7 +32897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32949,7 +32912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32964,7 +32927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32979,7 +32942,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5373, + label = "Cd/H/NonDeS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000518, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32994,7 +32972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33009,7 +32987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33024,7 +33002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33039,7 +33017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33054,7 +33032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33069,7 +33047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33084,7 +33062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33099,7 +33077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33114,7 +33092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33129,7 +33107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33144,7 +33122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33159,7 +33137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33174,7 +33152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33189,22 +33167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5463, - label = "C/H2/CdS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000567, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33219,7 +33182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33234,7 +33197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33249,7 +33212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33264,7 +33227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33279,7 +33242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33294,7 +33257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33309,7 +33272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33324,7 +33287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33339,7 +33302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33354,7 +33317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33369,7 +33332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33384,7 +33347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33399,7 +33362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33414,7 +33377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33429,7 +33392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33444,7 +33407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33459,7 +33422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33474,7 +33437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33489,7 +33452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33504,7 +33467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33519,7 +33482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33534,7 +33497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33549,7 +33512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33564,7 +33527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33579,7 +33542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33594,7 +33557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33609,7 +33572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33624,7 +33587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33639,7 +33602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33654,7 +33617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33669,7 +33632,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5418, + label = "Cd/H/CS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33684,7 +33662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33699,7 +33677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33714,7 +33692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33729,7 +33707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33744,7 +33722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33759,7 +33737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33774,7 +33752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33789,7 +33767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33804,7 +33782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33819,7 +33797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33834,7 +33812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33849,7 +33827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33864,22 +33842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5508, - label = "C/H/CSCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000379, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33894,7 +33857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33909,7 +33872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33924,7 +33887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33939,7 +33902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33954,7 +33917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33969,7 +33932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33984,7 +33947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33999,7 +33962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34014,7 +33977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34029,7 +33992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34044,7 +34007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34059,7 +34022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34074,7 +34037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34089,7 +34052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34104,7 +34067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34119,7 +34082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34134,7 +34097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34149,7 +34112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34164,7 +34127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34179,7 +34142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34194,7 +34157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34209,7 +34172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34224,7 +34187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34239,7 +34202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34254,7 +34217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34269,7 +34232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34284,7 +34247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34299,7 +34262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34314,7 +34277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34329,7 +34292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34344,7 +34307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34359,7 +34322,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5463, + label = "C/H2/CdS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000567, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34374,7 +34352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34389,7 +34367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34404,7 +34382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34419,7 +34397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34434,7 +34412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34449,7 +34427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34464,7 +34442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34479,7 +34457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34494,7 +34472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34509,7 +34487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34524,7 +34502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34539,22 +34517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5553, - label = "C/H2/CSS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000856, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34569,7 +34532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34584,7 +34547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34599,7 +34562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34614,7 +34577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34629,7 +34592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34644,7 +34607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34659,7 +34622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34674,7 +34637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34689,7 +34652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34704,7 +34667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34719,7 +34682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34734,7 +34697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34749,7 +34712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34764,7 +34727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34779,7 +34742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34794,7 +34757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34809,7 +34772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34824,7 +34787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34839,7 +34802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34854,7 +34817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34869,7 +34832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34884,7 +34847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34899,7 +34862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34914,7 +34877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34929,7 +34892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34944,7 +34907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34959,7 +34922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34974,7 +34937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34989,7 +34952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35004,7 +34967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35019,7 +34982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35034,7 +34997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35049,7 +35012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35064,7 +35027,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5508, + label = "C/H/CSCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000379, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35079,7 +35057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35094,7 +35072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35109,7 +35087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35124,7 +35102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35139,7 +35117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35154,7 +35132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35169,7 +35147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35184,7 +35162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35199,7 +35177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35214,22 +35192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5598, - label = "C/H/CSCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000735, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35244,7 +35207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35259,7 +35222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35274,7 +35237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35289,7 +35252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35304,7 +35267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35319,7 +35282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35334,7 +35297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35349,7 +35312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35364,7 +35327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35379,7 +35342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35394,7 +35357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35409,7 +35372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35424,7 +35387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35439,7 +35402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35454,7 +35417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35469,7 +35432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35484,7 +35447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35499,7 +35462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35514,7 +35477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35529,7 +35492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35544,7 +35507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35559,7 +35522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35574,7 +35537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35589,7 +35552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35604,7 +35567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35619,7 +35582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35634,7 +35597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35649,7 +35612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35664,7 +35627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35679,7 +35642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35694,7 +35657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35709,7 +35672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35724,7 +35687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35739,7 +35702,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5553, + label = "C/H2/CSS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000856, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35754,7 +35732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35769,7 +35747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35784,7 +35762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35799,7 +35777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35814,7 +35792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35829,7 +35807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35844,7 +35822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35859,7 +35837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35874,7 +35852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35889,22 +35867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5643, - label = "C/H2/CtS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000397, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35919,7 +35882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35934,7 +35897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35949,7 +35912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35964,7 +35927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35979,7 +35942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35994,7 +35957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36009,7 +35972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36024,7 +35987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36039,7 +36002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36054,7 +36017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36069,7 +36032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36084,7 +36047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36099,7 +36062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36114,7 +36077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36129,7 +36092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36144,7 +36107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36159,7 +36122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36174,7 +36137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36189,7 +36152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36204,7 +36167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36219,7 +36182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36234,7 +36197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36249,7 +36212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36264,7 +36227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36279,7 +36242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36294,7 +36257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36309,7 +36272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36324,7 +36287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36339,7 +36302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36354,7 +36317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36369,7 +36332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36384,7 +36347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36399,7 +36362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36414,7 +36377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36429,7 +36392,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5598, + label = "C/H/CSCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000735, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36444,7 +36422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36459,7 +36437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36474,7 +36452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36489,7 +36467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36504,7 +36482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36519,7 +36497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36534,7 +36512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36549,7 +36527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36564,22 +36542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5688, - label = "C/H/CtCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000486, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36594,7 +36557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36609,7 +36572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36624,7 +36587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36639,7 +36602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36654,7 +36617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36669,7 +36632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36684,7 +36647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36699,7 +36662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36714,7 +36677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36729,7 +36692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36744,7 +36707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36759,7 +36722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36774,7 +36737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36789,7 +36752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36804,7 +36767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36819,7 +36782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36834,7 +36797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36849,7 +36812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36864,7 +36827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36879,7 +36842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36894,7 +36857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36909,7 +36872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36924,7 +36887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36939,7 +36902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36954,7 +36917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36969,7 +36932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36984,7 +36947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36999,7 +36962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37014,7 +36977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37029,7 +36992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37044,7 +37007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37059,7 +37022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37074,7 +37037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37089,7 +37052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37104,7 +37067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37119,7 +37082,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5643, + label = "C/H2/CtS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000397, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37134,7 +37112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37149,7 +37127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37164,7 +37142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37179,7 +37157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37194,7 +37172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37209,7 +37187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37224,7 +37202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37239,22 +37217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5733, - label = "C/H2/CbS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000375, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37269,7 +37232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37284,7 +37247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37299,7 +37262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37314,7 +37277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37329,7 +37292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37344,7 +37307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37359,7 +37322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37374,7 +37337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37389,7 +37352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37404,7 +37367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37419,7 +37382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37434,7 +37397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37449,7 +37412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37464,7 +37427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37479,7 +37442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37494,7 +37457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37509,7 +37472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37524,7 +37487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37539,7 +37502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37554,7 +37517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37569,7 +37532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37584,7 +37547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37599,7 +37562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37614,7 +37577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37629,7 +37592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37644,7 +37607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37659,7 +37622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37674,7 +37637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37689,7 +37652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37704,7 +37667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37719,7 +37682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37734,7 +37697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37749,7 +37712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37764,7 +37727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37779,7 +37742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37794,7 +37757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37809,7 +37772,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5688, + label = "C/H/CtCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000486, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37824,7 +37802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37839,7 +37817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37854,7 +37832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37869,7 +37847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37884,7 +37862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37899,7 +37877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37914,22 +37892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5778, - label = "C/H/CbCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37944,7 +37907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37959,7 +37922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37974,7 +37937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37989,7 +37952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38004,7 +37967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38019,7 +37982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38034,7 +37997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38049,7 +38012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38064,7 +38027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38079,7 +38042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38094,7 +38057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38109,7 +38072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38124,7 +38087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38139,7 +38102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38154,7 +38117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38169,7 +38132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38184,7 +38147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38199,7 +38162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38214,7 +38177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38229,7 +38192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38244,7 +38207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38259,7 +38222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38274,7 +38237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38289,7 +38252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38304,7 +38267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38319,7 +38282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38334,7 +38297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38349,7 +38312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38364,7 +38327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38379,7 +38342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38394,7 +38357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38409,7 +38372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38424,7 +38387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38439,7 +38402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38454,7 +38417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38469,7 +38432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38484,7 +38447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38499,7 +38462,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5733, + label = "C/H2/CbS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000375, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38514,7 +38492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38529,7 +38507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38544,7 +38522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38559,7 +38537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38574,7 +38552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38589,22 +38567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5823, - label = "CS_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38619,7 +38582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38634,7 +38597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38649,7 +38612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38664,7 +38627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38679,7 +38642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38694,7 +38657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38709,7 +38672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38724,7 +38687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38739,7 +38702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38754,7 +38717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38769,7 +38732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38784,7 +38747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38799,7 +38762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38814,7 +38777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38829,7 +38792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38844,7 +38807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38859,7 +38822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38874,7 +38837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38889,7 +38852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38904,7 +38867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38919,7 +38882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38934,7 +38897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38949,7 +38912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38964,7 +38927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38979,7 +38942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38994,7 +38957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39009,7 +38972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39024,7 +38987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39039,7 +39002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39054,7 +39017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39069,7 +39032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39084,7 +39047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39099,7 +39062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39114,7 +39077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39129,7 +39092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39144,7 +39107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39159,7 +39122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39174,7 +39137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39189,7 +39152,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5778, + label = "C/H/CbCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39204,7 +39182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39219,7 +39197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39234,7 +39212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39249,7 +39227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39264,22 +39242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5868, - label = "CS/H/NonDeC;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000699, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39294,7 +39257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39309,7 +39272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39324,7 +39287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39339,7 +39302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39354,7 +39317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39369,7 +39332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39384,7 +39347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39399,7 +39362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39414,7 +39377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39429,7 +39392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39444,7 +39407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39459,7 +39422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39474,7 +39437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39489,7 +39452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39504,7 +39467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39519,7 +39482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39534,7 +39497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39549,7 +39512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39564,7 +39527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39579,7 +39542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39594,7 +39557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39609,7 +39572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39624,7 +39587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39639,7 +39602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39654,7 +39617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39669,7 +39632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39684,7 +39647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39699,7 +39662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39714,7 +39677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39729,7 +39692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39744,7 +39707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39759,7 +39722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39774,7 +39737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39789,7 +39752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39804,7 +39767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39819,7 +39782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39834,7 +39797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39849,7 +39812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39864,7 +39827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39879,7 +39842,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5823, + label = "CS_pri;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.00172, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39894,7 +39872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39909,7 +39887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39924,7 +39902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39939,22 +39917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5913, - label = "CS/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00068, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39969,7 +39932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39984,7 +39947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39999,7 +39962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40014,7 +39977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40029,7 +39992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40044,7 +40007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40059,7 +40022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40074,7 +40037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40089,7 +40052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40104,7 +40067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40119,7 +40082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40134,7 +40097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40149,7 +40112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40164,7 +40127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40179,7 +40142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40194,7 +40157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40209,7 +40172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40224,7 +40187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40239,7 +40202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40254,7 +40217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40269,7 +40232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40284,7 +40247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40299,7 +40262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40314,7 +40277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40329,7 +40292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40344,7 +40307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40359,7 +40322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40374,7 +40337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40389,7 +40352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40404,7 +40367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40419,7 +40382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40434,7 +40397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40449,7 +40412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40464,7 +40427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40479,7 +40442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40494,7 +40457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40509,7 +40472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40524,7 +40487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40539,7 +40502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40554,7 +40517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40569,7 +40532,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5868, + label = "CS/H/NonDeC;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000699, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40584,7 +40562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40599,7 +40577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40614,22 +40592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5958, - label = "CS/H/Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000598, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40644,7 +40607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40659,7 +40622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40674,7 +40637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40689,7 +40652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40704,7 +40667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40719,7 +40682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40734,7 +40697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40749,7 +40712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40764,7 +40727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40779,7 +40742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40794,7 +40757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40809,7 +40772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40824,7 +40787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40839,7 +40802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40854,7 +40817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40869,7 +40832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40884,7 +40847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40899,7 +40862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40914,7 +40877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40929,7 +40892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40944,7 +40907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40959,7 +40922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40974,7 +40937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40989,7 +40952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41004,7 +40967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41019,7 +40982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41034,7 +40997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41049,7 +41012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41064,7 +41027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41079,7 +41042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41094,7 +41057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41109,7 +41072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41124,7 +41087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41139,7 +41102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41154,7 +41117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41169,7 +41132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41184,7 +41147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41199,7 +41162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41214,7 +41177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41229,7 +41192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41244,7 +41207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41259,52 +41222,52 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( index = 5913, - label = "CS/H/Ct;Cb_rad", + label = "CS/H/NonDeS;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00844, 'cm^3/(mol*s)'), + A = (0.00068, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-4.7, 'kcal/mol'), + E0 = (2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5914, - label = "CS/H/Ct;Cd_Cdd_rad/H", + index = 5913, + label = "CS/H/Ct;Cb_rad", kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), + A = (0.00844, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (-4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 6003, - label = "CS/H/Ct;Cd_rad/Ct", + index = 5914, + label = "CS/H/Ct;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.000719, 'cm^3/(mol*s)'), + A = (0.0189, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3, 'kcal/mol'), + E0 = (12.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41319,7 +41282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41334,7 +41297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41349,7 +41312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41364,7 +41327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41379,7 +41342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41394,7 +41357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41409,7 +41372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41424,7 +41387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41439,7 +41402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41454,7 +41417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41469,7 +41432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41484,7 +41447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41499,7 +41462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41514,7 +41477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41529,7 +41492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41544,7 +41507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41559,7 +41522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41574,7 +41537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41589,7 +41552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41604,7 +41567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41619,7 +41582,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5958, + label = "CS/H/Cd;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000598, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41634,7 +41612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41649,7 +41627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41664,10 +41642,25 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) +entry( + index = 6003, + label = "CS/H/Ct;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000719, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + entry( index = 6003, label = "S_pri;C_rad/H/NonDeC", @@ -41679,7 +41672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41694,7 +41687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41709,7 +41702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41724,7 +41717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41739,7 +41732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41754,7 +41747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41769,7 +41762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41784,7 +41777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41799,7 +41792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41814,7 +41807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41829,7 +41822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41844,7 +41837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41859,7 +41852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41874,7 +41867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41889,7 +41882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41904,7 +41897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41919,7 +41912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41934,7 +41927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41949,7 +41942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41964,7 +41957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41979,7 +41972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41994,7 +41987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42009,7 +42002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42024,7 +42017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42039,7 +42032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42054,7 +42047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42069,7 +42062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42084,7 +42077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42099,7 +42092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42114,7 +42107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42129,7 +42122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42144,7 +42137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42159,7 +42152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42174,7 +42167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42189,7 +42182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42204,7 +42197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42219,7 +42212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42234,7 +42227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42249,7 +42242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42264,7 +42257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42279,7 +42272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42294,7 +42287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42309,7 +42302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42324,7 +42317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42339,7 +42332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42354,7 +42347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42369,7 +42362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42384,7 +42377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42399,7 +42392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42414,7 +42407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42429,7 +42422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42444,7 +42437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42459,7 +42452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42474,7 +42467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42489,7 +42482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42504,7 +42497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42519,7 +42512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42534,7 +42527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42549,7 +42542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42564,7 +42557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42579,7 +42572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42594,7 +42587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42609,7 +42602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42624,7 +42617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42639,7 +42632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42654,7 +42647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42669,7 +42662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42684,7 +42677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42699,7 +42692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42714,7 +42707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42729,7 +42722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42744,7 +42737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42759,7 +42752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42774,7 +42767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42789,7 +42782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42804,7 +42797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42819,7 +42812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42834,7 +42827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42849,7 +42842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42864,7 +42857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42879,7 +42872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42894,7 +42887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42909,7 +42902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42924,7 +42917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42939,7 +42932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42954,7 +42947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42969,7 +42962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42984,7 +42977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42999,7 +42992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43014,7 +43007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43029,7 +43022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43044,7 +43037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43059,7 +43052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43074,7 +43067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43089,7 +43082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43104,7 +43097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43119,7 +43112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43134,7 +43127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43149,7 +43142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43164,7 +43157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43179,7 +43172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43194,7 +43187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43209,7 +43202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43224,7 +43217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43239,7 +43232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43254,7 +43247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43269,7 +43262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43284,7 +43277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43299,7 +43292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43314,7 +43307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43329,7 +43322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43344,7 +43337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43359,7 +43352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43374,7 +43367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43389,7 +43382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43404,7 +43397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43419,7 +43412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43434,7 +43427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43449,7 +43442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43464,7 +43457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43479,7 +43472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43494,7 +43487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43509,7 +43502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43524,7 +43517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43539,7 +43532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43554,7 +43547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43569,7 +43562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43584,7 +43577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43599,7 +43592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43614,7 +43607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43629,7 +43622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43644,7 +43637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43659,7 +43652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43674,7 +43667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43689,7 +43682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43704,7 +43697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43719,7 +43712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43734,7 +43727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43749,7 +43742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43764,7 +43757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43779,7 +43772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43794,7 +43787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43809,7 +43802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43824,7 +43817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43839,7 +43832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43854,7 +43847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43869,7 +43862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43884,7 +43877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43899,7 +43892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43914,7 +43907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43929,7 +43922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43944,7 +43937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43959,7 +43952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43974,7 +43967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43989,7 +43982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44004,7 +43997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44019,7 +44012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44034,7 +44027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44049,7 +44042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44064,7 +44057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44079,7 +44072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44094,7 +44087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44109,7 +44102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44124,7 +44117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44139,7 +44132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44154,7 +44147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44169,7 +44162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44184,7 +44177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44199,7 +44192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44214,7 +44207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44229,7 +44222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44244,7 +44237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44259,7 +44252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44274,7 +44267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44289,7 +44282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44304,7 +44297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44319,7 +44312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44334,7 +44327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44349,7 +44342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44364,7 +44357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44379,7 +44372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44394,7 +44387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44409,7 +44402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44424,7 +44417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44439,7 +44432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44454,7 +44447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44469,7 +44462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44484,7 +44477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44499,7 +44492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44514,7 +44507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44529,7 +44522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44544,7 +44537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44559,7 +44552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44574,7 +44567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44589,7 +44582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44604,7 +44597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44619,7 +44612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44634,7 +44627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44649,7 +44642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44664,7 +44657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44679,7 +44672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44694,7 +44687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44709,7 +44702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44724,7 +44717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44739,7 +44732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44754,7 +44747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44769,7 +44762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44784,7 +44777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44799,7 +44792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44814,7 +44807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44829,7 +44822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44844,7 +44837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44859,7 +44852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44874,7 +44867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44889,7 +44882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44904,7 +44897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44919,7 +44912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44934,7 +44927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44949,7 +44942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44964,7 +44957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44979,7 +44972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44994,7 +44987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45009,7 +45002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45024,7 +45017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45039,7 +45032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45054,7 +45047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45069,7 +45062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45084,7 +45077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45099,7 +45092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45114,7 +45107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45129,7 +45122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45144,7 +45137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45159,7 +45152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45174,7 +45167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45189,7 +45182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45204,7 +45197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45219,7 +45212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45234,7 +45227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45249,7 +45242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45264,7 +45257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45279,7 +45272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45294,7 +45287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45309,7 +45302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45324,7 +45317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45339,7 +45332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45354,7 +45347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45369,7 +45362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45384,7 +45377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45399,7 +45392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45414,7 +45407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45429,7 +45422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45444,7 +45437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45459,7 +45452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45474,7 +45467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45489,7 +45482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45504,7 +45497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45519,7 +45512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45534,7 +45527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45549,7 +45542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45564,7 +45557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45579,7 +45572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45594,7 +45587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45609,7 +45602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45624,7 +45617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45639,7 +45632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45654,7 +45647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45669,7 +45662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45684,7 +45677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45699,7 +45692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45714,7 +45707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45729,7 +45722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45744,7 +45737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45759,7 +45752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45774,7 +45767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45789,7 +45782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45804,7 +45797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45819,7 +45812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45834,7 +45827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45849,7 +45842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45864,7 +45857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45879,7 +45872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45894,7 +45887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45909,7 +45902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45924,7 +45917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45939,7 +45932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45954,7 +45947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45969,7 +45962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45984,7 +45977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45999,7 +45992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46014,7 +46007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46029,7 +46022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46044,7 +46037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46059,7 +46052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46074,7 +46067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46089,7 +46082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46104,7 +46097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46119,7 +46112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46134,7 +46127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46149,7 +46142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46164,7 +46157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46179,7 +46172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46194,7 +46187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46209,7 +46202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46224,7 +46217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46239,7 +46232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46254,7 +46247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46269,7 +46262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46284,7 +46277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46299,7 +46292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46314,7 +46307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46329,7 +46322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46344,7 +46337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46359,7 +46352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46374,7 +46367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46389,7 +46382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46404,7 +46397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46419,9 +46412,12 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = """SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation)""", + longDesc = +u""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) +""", ) entry( @@ -46435,9 +46431,12 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = """SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation)""", + longDesc = +u""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) +""", ) entry( @@ -46451,11 +46450,13 @@ Tmin = (295, 'K'), Tmax = (600, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""NIST SSM""", - longDesc = """ + longDesc = +u""" NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 -Most estimates seem to be ~ 3E+12 for 200-350 K range""", +Most estimates seem to be ~ 3E+12 for 200-350 K range +""", ) entry( @@ -46469,12 +46470,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = """ + longDesc = +u""" ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46489,12 +46491,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = """ + longDesc = +u""" ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46509,12 +46512,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = """ + longDesc = +u""" ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46529,13 +46533,14 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Same as C_rad/H/Cs\H2\CO/Cs H2O2""", - longDesc = """ + longDesc = +u""" CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46550,11 +46555,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = """ + longDesc = +u""" Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786""", +s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 +""", ) entry( @@ -46568,11 +46575,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = """ + longDesc = +u""" Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786""", +p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 +""", ) entry( @@ -46586,10 +46595,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = """ + longDesc = +u""" Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786""", +p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 +""", ) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 157055b253..10241435a0 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1,81 +1,53 @@ -C3H6 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +CH2CH2OH_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C3H6-2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} +CH3CO_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH4b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -C3H6-3 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +CH3SH_r1 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 S u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} -C3H7 +C4H9-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} - -C3H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C3H5-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -vC3H5 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C4H9O multiplicity 2 @@ -94,295 +66,233 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -C4H7O-6 +SH_p1 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C3H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C3H8b -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C5H9O +C4H7O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,S} {13,D} -5 *3 C u1 p0 c0 {4,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {4,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C4H9O-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -C4H9O-9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} +CH3CH2OOH_p +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C4H6-5 +1 C u0 p0 c0 {2,D} {3,D} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C4H9O-8 +C4H5-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *3 C u1 p0 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C4H7O +C4H4 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +vC3H5 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {11,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 O u0 p2 c0 {4,D} -12 H u0 p0 c0 {4,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C4H7O-3 +OH_p23 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} +1 *3 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +NO3_p +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} +3 *1 O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} + +C3H6-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -CH2O_p -1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 H u0 p0 c0 {1,S} +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C4H9O-2 +C2H4O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 *2 H u0 p0 c0 {2,S} + +NH2b multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *3 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C4H7O-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 *3 O u1 p2 c0 {4,S} -12 H u0 p0 c0 {4,S} +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C4H9O-7 +C4H7O-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -5 O u0 p2 c0 {4,S} {14,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,D} +4 *3 C u1 p0 c0 {2,S} {3,S} {12,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} - -C4H9O-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C4H9O-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {3,D} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -C4H9O-4 +C3H5O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *3 O u1 p2 c0 {3,S} +9 H u0 p0 c0 {3,S} -C5H10O-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +C5H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} - -H2O2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -C4H7O-5 +C4H7O-6 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {11,D} -4 *3 C u1 p0 c0 {2,S} {3,S} {12,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 O u0 p2 c0 {3,D} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} C4H9O-13 @@ -419,170 +329,108 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -C4H9O-11 +C4H7O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,D} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 O u0 p2 c0 {4,D} -C4H9O-10 +C4H7O-2 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} - -C3H5O-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *3 O u1 p2 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C4H8O-5 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 *2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} - -C4H8O-2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 *1 O u0 p2 c0 {4,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 *3 O u1 p2 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} - -C4H8O-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,D} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 *2 H u0 p0 c0 {4,S} -HO2_r3 +C2H3_p multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} -C4H10O -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *2 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C4H8O-6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} +HSS_p1 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 S u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} -CH4O2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 *1 O u0 p2 c0 {2,S} {7,S} +C2H5O-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C4H8O-4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +C9H12 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {17,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *2 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C5H10O +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} - -C3H5O -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {8,D} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 O u0 p2 c0 {3,D} -9 H u0 p0 c0 {3,S} +13 *2 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} C4H10O-12 1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} @@ -652,19 +500,77 @@ C4H10O-11 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -C4H8 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C9H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +CH3O +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C2H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} C4H8-2 1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} @@ -750,220 +656,17 @@ C4H8-7 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -pC4H7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {5,D} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} - -aC4H7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,D} {7,S} -5 C u0 p0 c0 {4,D} {6,S} {8,S} -6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} - -C5H9O-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C4H8O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,D} {13,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 H u0 p0 c0 {4,S} - -C3H6O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 O u0 p2 c0 {3,D} -10 H u0 p0 c0 {3,S} - -H -multiplicity 2 -1 *3 H u1 p0 c0 - -C5H9O-2 -multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {3,S} {4,S} {15,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 O u0 p2 c0 {5,D} - -C5H10O-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} - -C4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} - -C4H7-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *3 C u1 p0 c0 {3,D} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -aC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {10,S} -3 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} - -C5H10O -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} +C3H6O-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} C3H6O-2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -977,63 +680,34 @@ C3H6O-2 9 H u0 p0 c0 {3,S} 10 *2 H u0 p0 c0 {4,S} -C3H6O-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} - -C2H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 p0 c0 {1,S} +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u1 p0 c0 {2,D} {8,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C2H5 +CH3_p23 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -C2H5b +C3H5-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} - -C2H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} C3H5O-3 multiplicity 2 @@ -1047,64 +721,42 @@ multiplicity 2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -C4H10O-4 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C4H10O-5 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +CH3_p1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C4H10O-6 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} +CH2CCH2CH3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C4H10O-7 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +C5H12-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -1114,48 +766,22 @@ C4H10O-7 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C4H10O-2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C4H10O-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -H2 -1 *1 H u0 p0 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -H2_p -1 *2 H u0 p0 c0 {2,S} -2 *3 H u0 p0 c0 {1,S} +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} CH3O2 multiplicity 2 @@ -1166,585 +792,1478 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 *3 O u1 p2 c0 {2,S} -OH -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -OH_p1 +HSS_r12 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} -OH_p23 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +C10H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,B} {3,B} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {9,B} {12,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {13,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {3,B} {8,B} {10,B} +10 C u0 p0 c0 {6,B} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C10H8 +1 C u0 p0 c0 {2,B} {8,B} {11,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *1 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *2 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C4H10O-8 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +C4H8O2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {2,S} {3,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -C4H10O-9 +CH2CHO_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +C3H8b 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -H2O -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -H2O_p -1 *3 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C10H8-2 +1 *1 C u0 p0 c0 {2,B} {8,B} {11,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 *2 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C4H7O-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *3 C u1 p0 c0 {3,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +CH4O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} -NH2 +C2H5b multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} 3 H u0 p0 c0 {1,S} - -CH3CHNH_1 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 N u0 p1 c0 {2,D} {8,S} -4 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -CH3CHNH_2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 N u0 p1 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} +C6H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C3H6 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} - -N2H4 -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -CH3CH2NH2_1 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -CH3CH2NH2_2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +HCO_r3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} -CH3CH2NH2_3 -1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +ipC4H9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +CH3SH_r2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +HONO_p +1 *3 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +H2_p +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +C5H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C3H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -CH2CH2NH2 +CH3CHCH3 multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 N u0 p1 c0 {4,S} {8,S} {9,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -CH3CHNH2 +OH_p1 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 N u0 p1 c0 {2,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -CH3CH2NH +C5H9-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 N u1 p1 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -NH3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -CH4 +CH3O_p +multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} +2 O u1 p2 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -CH4b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +NO2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} -CH2CHNH +C12H7 +multiplicity 2 +1 *3 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {10,S} {13,S} +3 C u0 p0 c0 {5,B} {6,B} {15,S} +4 C u0 p0 c0 {7,B} {8,B} {18,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {11,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {4,B} {11,B} {19,S} +9 C u0 p0 c0 {1,S} {5,B} {12,B} +10 C u0 p0 c0 {2,S} {7,B} {12,B} +11 C u0 p0 c0 {6,B} {8,B} {12,B} +12 C u0 p0 c0 {9,B} {10,B} {11,B} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} + +CH2SH_p multiplicity 2 1 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 N u0 p1 c0 {4,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} +4 S u0 p2 c0 {1,S} {5,S} +5 H u0 p0 c0 {4,S} -CH3CHN +NO_p multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} - -NH -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 *1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} -NH2b -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HNCO -1 *1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -NCO +CH3CHNH2 multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} - -H2S -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C4H10 +C4H7-6 +multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} +C4H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *3 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -iC4H10 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +C4H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} 5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -iC4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -pC4H9 +aC4H7 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {4,D} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} 7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -ipC4H9 +C12H8 +1 C u0 p0 c0 {3,B} {4,B} {14,S} +2 C u0 p0 c0 {5,B} {6,B} {17,S} +3 C u0 p0 c0 {1,B} {10,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {15,S} +5 C u0 p0 c0 {2,B} {11,B} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 *1 C u0 p0 c0 {8,D} {9,S} {19,S} +8 C u0 p0 c0 {7,D} {11,S} {20,S} +9 C u0 p0 c0 {4,B} {7,S} {12,B} +10 C u0 p0 c0 {3,B} {6,B} {12,B} +11 C u0 p0 c0 {5,B} {8,S} {12,B} +12 C u0 p0 c0 {9,B} {10,B} {11,B} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 *2 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +HO +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +pC4H9 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} 7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -tC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} +C4H8O-2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *1 O u0 p2 c0 {4,S} {13,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C3H4-1 -1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +13 *2 H u0 p0 c0 {5,S} -C4H6 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +C4H8O-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {12,D} {13,S} 5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 *2 H u0 p0 c0 {4,S} -C4H6-2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +C4H8O-4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} 5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} -CH3_p1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C4H8O-5 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} + +C4H8O-6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} + +C5H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CH2CHCHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +NH_p +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *3 C u1 p0 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +tC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +pC4H7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +C9H8-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +CH2OOH_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C4H8O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} + +C3H6O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CH2NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CH4O2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *1 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {3,S} + +C5H9O-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {3,S} {4,S} {15,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} + +C5H9O-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +H2O2_p13 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3CH2OH_rO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} + +C6H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {17,D} +6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +7 O u0 p2 c0 {3,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C6H12O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H12O2-2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H12O2-4 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +CH2CCH +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u1 p0 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HNO_p +1 *3 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 *2 H u0 p0 c0 {1,S} + +HNO_r +1 *1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 *2 H u0 p0 c0 {1,S} + +C4H10O-4 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C4H10O-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C4H10O-6 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C4H10O-7 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +CH3C(O)OOH_p +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C4H10O-2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C4H10O-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +S2_p1 +multiplicity 3 +1 *1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +C4H10O-8 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C5H9O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {13,D} +5 *3 C u1 p0 c0 {4,S} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C5H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {11,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +N2H4 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -CH3_p23 +HCN_r +1 *1 C u0 p0 c0 {2,T} {3,S} +2 N u0 p1 c0 {1,T} +3 *2 H u0 p0 c0 {1,S} + +CHO_p1 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} -CH3_r12 +C3H3-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -CH3_r3 +C4H7O-4 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *3 C u1 p0 c0 {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH3CHNH_2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 N u0 p1 c0 {2,D} {8,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} -CH2CH2CH3 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +CH3CHNH_1 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -CH3CHCH3 +C8H10 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +17 H u0 p0 c0 {16,S} +18 H u0 p0 c0 {16,S} + +C6H12O2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *2 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C5H9-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -CH3CHCH2CH3 +HNCO +1 *1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +HNCN multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} +1 *1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +NH3_r +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4O-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} + +C4H6-2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -CHCH2 +H2O_p +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C3H7-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} -CH2CHCH2 +C2H5O-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -CH2CHCHCH3 +C4H9O-11 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} +5 O u0 p2 c0 {4,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -CH2CCH2CH3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +C4H6-4 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -CH2CCH +CH3OH_p +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C4H9O-10 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *1 C u1 p0 c0 {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} -CHCCHCH3 +C3H5O multiplicity 2 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} - -O_rad -multiplicity 3 -1 *3 O u2 p2 c0 +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} -O2 +NH multiplicity 3 -1 *3 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} +1 *3 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} -HNCN +CH3C(O)OO_r3 multiplicity 2 -1 *1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} - -NCN -multiplicity 3 -1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 *3 O u1 p2 c0 {3,S} -HO2 +CH3CHN multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -N -multiplicity 4 -1 *3 N u3 p1 c0 - -NH_p -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} H_p multiplicity 2 @@ -1755,82 +2274,65 @@ multiplicity 2 1 *3 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -NO_p -multiplicity 2 -1 *1 N u1 p1 c0 {2,D} +CH2O_p +1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} - -N2H3 -multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 *1 N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +3 *1 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -N2H3_r -multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 N u0 p1 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -HNO_p -1 *3 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} - -HNO_r -1 *1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} -NO2 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -NO2_p +CH2CH2CH3 multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *1 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} -NO3 -multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *3 O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} +C5H10O2-2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} -NO3_p +C3H5-3 multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} - -HNO3 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *3 O u0 p2 c0 {1,S} {5,S} -4 O u0 p3 c-1 {1,S} -5 *2 H u0 p0 c0 {3,S} - -HNO3_r -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 O u0 p2 c0 {1,S} {5,S} -4 O u0 p3 c-1 {1,S} -5 *2 H u0 p0 c0 {3,S} - -HONO_p -1 *3 O u0 p2 c0 {2,S} {4,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} HONO_r 1 *1 O u0 p2 c0 {2,S} {4,S} @@ -1838,42 +2340,85 @@ HONO_r 3 O u0 p2 c0 {2,D} 4 *2 H u0 p0 c0 {1,S} -NH3_r -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -NH2_p -multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C5H10-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -H2S_r -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C5H10-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -SH -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +C5H10-1 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -SH_p1 +CH2CHCH2 multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -S_rad -multiplicity 3 -1 *3 S u2 p2 c0 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} -HSS_r12 +CH3OO_p multiplicity 2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +C3H4-1 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} HSS_r3 multiplicity 2 @@ -1881,16 +2426,37 @@ multiplicity 2 2 *3 S u1 p2 c0 {1,S} 3 H u0 p0 c0 {1,S} -HSS_p1 +N +multiplicity 4 +1 *3 N u3 p1 c0 + +C4H9-4 multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 S u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} -S2_p1 -multiplicity 3 -1 *1 S u1 p2 c0 {2,S} -2 S u1 p2 c0 {1,S} +CHCCHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} HSSH_p23 1 *3 S u0 p2 c0 {2,S} {3,S} @@ -1898,73 +2464,40 @@ HSSH_p23 3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} -HSSH_r12 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -HCO_r3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -CHO_p1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -HCN_r -1 *1 C u0 p0 c0 {2,T} {3,S} -2 N u0 p1 c0 {1,T} -3 *2 H u0 p0 c0 {1,S} - -CN_p +C4H9-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} - -CH3SH_r1 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 S u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -CH3S_p +CH3CHOH_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -CH3SH_r2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 S u0 p2 c0 {1,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} - -CH2SH_p -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 S u0 p2 c0 {1,S} {5,S} -5 H u0 p0 c0 {4,S} - -C5H12 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -1973,297 +2506,263 @@ C5H12 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} + +NH2_p +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -tC5H11 +CH3CH2OO_r3 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 O u1 p2 c0 {3,S} + +C5H9O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} -C5H10-1 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +C5H9O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} 3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} -C5H10-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +CH3O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C5H10-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +C5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C5H10-4 -1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,S} {4,D} {15,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C5H9-1 +C7H7-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -C5H9-2 +Cl multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *3 Cl u1 p3 c0 -C5H9-3 +CH3CH2O_p multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C5H9-4 +H2S +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2CHNH multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,D} {11,S} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {4,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} -C5H8 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +CH3OOH_rC +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C5H7 +CH3_r3 multiplicity 2 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SH +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CHCH2CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -Cl -multiplicity 2 -1 *3 Cl u1 p3 c0 +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} -HCl -1 *1 Cl u0 p3 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C3H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} +CH3CH2NH2_3 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -C4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +CH3CH2NH2_2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C4H9-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} - -C2H4O -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -7 *2 H u0 p0 c0 {2,S} - -C2H3O -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -CH4O +CH3CHO_r1 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} 3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} - -CH3O -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -CH4O-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} - -CH3O-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} C2H6O 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -2276,160 +2775,200 @@ C2H6O 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -C2H5O -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +O_rad +multiplicity 3 +1 *3 O u2 p2 c0 -C2H6O-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +C6H12 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C2H5O-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 O u0 p2 c0 {1,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +C4H10O-9 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -C5H10O2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +C4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} -C5H9O2 +C4H9O-9 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {3,S} {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H9O-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {5,S} + +C4H7O +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} + +C4H6-3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H9O-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C5H10O2-2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} -7 *2 H u0 p0 c0 {2,S} +C4H9O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C5H9O2-2 +C4H9O-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {2,S} {5,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +5 O u0 p2 c0 {4,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {5,S} -C5H10O2-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} +C4H9O-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C5H9O2-3 +C4H9O-5 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {2,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} - -C5H12-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {2,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -2437,286 +2976,364 @@ C5H12-2 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C5H11 +C4H9O-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {5,S} {13,S} +5 O u0 p2 c0 {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C3H3 +HO2_r3 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *3 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C5H10 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +HO2_r12 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +CH2CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} + +HSSH_r12 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CN_p +multiplicity 2 +1 *1 C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +C8H9 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {8,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {15,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +16 H u0 p0 c0 {15,S} +17 H u0 p0 c0 {15,S} + +NO2_p +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +CHCH2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +C10H7 +multiplicity 2 +1 *3 C u1 p0 c0 {2,B} {9,B} +2 C u0 p0 c0 {1,B} {3,B} {11,S} +3 C u0 p0 c0 {2,B} {8,B} {12,S} +4 C u0 p0 c0 {5,B} {6,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {9,B} {13,S} +7 C u0 p0 c0 {5,B} {10,B} {16,S} +8 C u0 p0 c0 {3,B} {10,B} {17,S} +9 C u0 p0 c0 {1,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} -C5H9 +HO2 multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C4H10O 1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} 2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} 3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} +4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -C4H8-8 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +CH3OOH_p +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +iC4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} 5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C4H7-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +C5H10O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -C4H8O2 -1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {4,S} -6 O u0 p2 c0 {2,S} {3,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} -C4H7O2 +C9H7 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} -5 O u0 p2 c0 {1,S} {3,S} -6 O u0 p2 c0 {2,S} {4,S} +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} + +CH2OH_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -C6H12O2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} +C4H8 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *2 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} - -C6H11O2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {4,S} {7,S} {17,D} -6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} -7 O u0 p2 c0 {3,S} {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 O u0 p2 c0 {5,D} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C6H12O2-2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 *2 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +S_rad +multiplicity 3 +1 *3 S u2 p2 c0 -C6H11O2-2 +C5H7 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {19,D} -7 O u0 p2 c0 {2,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 O u0 p2 c0 {6,D} +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -C6H12O2-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +C5H8 +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} 2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C6H11O2-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {19,D} -7 O u0 p2 c0 {2,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +C5H10O-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 O u0 p2 c0 {6,D} +16 O u0 p2 c0 {5,D} -C6H12O2-4 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} +C5H10O-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *2 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +16 O u0 p2 c0 {5,D} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} C6H11O2-4 multiplicity 2 @@ -2740,186 +3357,62 @@ multiplicity 2 18 O u0 p2 c0 {6,D} 19 H u0 p0 c0 {5,S} -C2H6O-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {2,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C2H5O-3 +C4H7 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C6H12 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +C4H6 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C6H11 -multiplicity 2 +C5H10O2 1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C7H8 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -C7H7 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C7H8-2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *2 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -C7H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {2,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C7H8-3 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 *2 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} -C7H7-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {2,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C7H8-4 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} C7H7-4 multiplicity 2 @@ -2938,186 +3431,170 @@ multiplicity 2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -C4H9-3 +C6H11O2-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} -C4H9-4 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -C3H6-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H5-3 -multiplicity 2 +C2H6O-2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} -C3H4 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} +C2H6O-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} 4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -C3H3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -C6H6 -1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} -2 C u0 p0 c0 {1,B} {3,B} {9,S} -3 C u0 p0 c0 {2,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 H u0 p0 c0 {6,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +HNO3_r +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *1 O u0 p2 c0 {1,S} {5,S} +4 O u0 p3 c-1 {1,S} +5 *2 H u0 p0 c0 {3,S} -C6H5 +C7H7-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *3 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C8H10 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {16,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H11O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} -17 H u0 p0 c0 {16,S} -18 H u0 p0 c0 {16,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} -C8H9 -1 *3 C u1 p0 c0 {2,S} {8,S} {15,S} +C5H10-4 +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +C9H8 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {10,S} -4 C u0 p0 c0 {2,B} {7,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {15,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -16 H u0 p0 c0 {15,S} -17 H u0 p0 c0 {15,S} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} -C9H12 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} -3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {17,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {19,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 C u0 p0 c0 {4,B} {8,B} {21,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *2 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} +CH3S_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HCl +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +NCN +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} + +NCO +multiplicity 2 +1 *1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +H2S_r +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C9H11 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {6,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {4,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index f0d828a6ba..4205feded9 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 301, + index = 0, label = "H2O2 + C4H9O <=> HO2 + C4H10O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (5.76, 'cm^3/(mol*s)'), n = 3.16, @@ -19,7 +19,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -43,9 +43,9 @@ ) entry( - index = 302, + index = 1, label = "H2O2 + C4H9O-2 <=> HO2 + C4H10O-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.35, 'cm^3/(mol*s)'), n = 3.42, @@ -54,7 +54,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -78,9 +78,9 @@ ) entry( - index = 303, + index = 2, label = "H2O2 + C4H9O-3 <=> HO2 + C4H10O-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.629, 'cm^3/(mol*s)'), n = 3.52, @@ -89,7 +89,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -113,9 +113,9 @@ ) entry( - index = 304, + index = 3, label = "H2O2 + C4H9O-4 <=> HO2 + C4H10O-4", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2.97, 'cm^3/(mol*s)'), n = 3.39, @@ -124,7 +124,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -148,9 +148,9 @@ ) entry( - index = 305, + index = 4, label = "H2O2 + C4H9O-5 <=> HO2 + C4H10O-5", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (11.5, 'cm^3/(mol*s)'), n = 2.94, @@ -159,7 +159,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -175,9 +175,9 @@ ) entry( - index = 306, + index = 5, label = "H2O2 + C4H9O-6 <=> HO2 + C4H10O-6", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.75, 'cm^3/(mol*s)'), n = 2.91, @@ -186,7 +186,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -202,9 +202,9 @@ ) entry( - index = 307, + index = 6, label = "H2O2 + C4H9O-7 <=> HO2 + C4H10O-7", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (34.6, 'cm^3/(mol*s)'), n = 3.05, @@ -213,7 +213,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -229,9 +229,9 @@ ) entry( - index = 308, + index = 7, label = "H2O2 + C4H9O-8 <=> HO2 + C4H10O-8", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.611, 'cm^3/(mol*s)'), n = 3.53, @@ -240,7 +240,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -256,9 +256,9 @@ ) entry( - index = 309, + index = 8, label = "H2O2 + C4H9O-9 <=> HO2 + C4H10O-9", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.42, 'cm^3/(mol*s)'), n = 3.53, @@ -267,7 +267,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -283,9 +283,9 @@ ) entry( - index = 500, + index = 9, label = "CH2O + C4H7 <=> HCO_r3 + C4H8", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (0.0613, 'cm^3/(mol*s)'), n = 3.95, @@ -294,7 +294,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -319,9 +319,9 @@ ) entry( - index = 501, + index = 10, label = "C3H8 + C4H9O-10 <=> C3H7 + C4H10O-10", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.822e-06, 'cm^3/(mol*s)'), n = 5.11, @@ -330,7 +330,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -347,9 +347,9 @@ ) entry( - index = 502, + index = 11, label = "C4H10O-11 + C3H7 <=> C4H9O-11 + C3H8", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2.12e-06, 'cm^3/(mol*s)'), n = 5.06, @@ -358,7 +358,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -375,9 +375,9 @@ ) entry( - index = 503, + index = 12, label = "C4H8 + C4H9O-12 <=> C4H7 + C4H10O-12", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (5.034e-05, 'cm^3/(mol*s)'), n = 4.89, @@ -386,7 +386,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -403,9 +403,9 @@ ) entry( - index = 504, + index = 13, label = "C4H8 + C4H9O-10 <=> C4H7 + C4H10O-10", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (8.64e-05, 'cm^3/(mol*s)'), n = 4.52, @@ -414,7 +414,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -431,9 +431,9 @@ ) entry( - index = 505, + index = 14, label = "C4H8 + C4H9O-11 <=> C4H7 + C4H10O-11", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (2.946e-05, 'cm^3/(mol*s)'), n = 5.07, @@ -442,7 +442,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -459,9 +459,9 @@ ) entry( - index = 506, + index = 15, label = "C4H8 + C4H9O-13 <=> C4H7 + C4H10O-13", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (3.498, 'cm^3/(mol*s)'), n = 3.74, @@ -470,7 +470,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -487,9 +487,9 @@ ) entry( - index = 507, + index = 16, label = "C3H6 + C4H9O-12 <=> C3H5 + C4H10O-12", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (0.0001008, 'cm^3/(mol*s)'), n = 4.75, @@ -498,7 +498,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -519,9 +519,9 @@ ) entry( - index = 508, + index = 17, label = "C3H6 + C4H9O-10 <=> C3H5 + C4H10O-10", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (4.92e-06, 'cm^3/(mol*s)'), n = 4.98, @@ -530,7 +530,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -551,9 +551,9 @@ ) entry( - index = 509, + index = 18, label = "C3H6 + C4H9O-11 <=> C3H5 + C4H10O-11", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (9.33e-06, 'cm^3/(mol*s)'), n = 4.97, @@ -562,7 +562,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -579,9 +579,9 @@ ) entry( - index = 510, + index = 19, label = "C3H6 + C4H9O-13 <=> C3H5 + C4H10O-13", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (0.357, 'cm^3/(mol*s)'), n = 3.9, @@ -590,7 +590,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -607,9 +607,9 @@ ) entry( - index = 511, + index = 20, label = "C2H6 + C4H9O-12 <=> C2H5 + C4H10O-12", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (1.926e-05, 'cm^3/(mol*s)'), n = 5.28, @@ -618,7 +618,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -639,9 +639,9 @@ ) entry( - index = 512, + index = 21, label = "C4H10O-10 + C2H5 <=> C4H9O-10 + C2H6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.41e-05, 'cm^3/(mol*s)'), n = 4.83, @@ -650,7 +650,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -671,9 +671,9 @@ ) entry( - index = 513, + index = 22, label = "C4H10O-11 + C2H5 <=> C4H9O-11 + C2H6", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (8.5e-06, 'cm^3/(mol*s)'), n = 5.01, @@ -682,7 +682,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -699,9 +699,9 @@ ) entry( - index = 514, + index = 23, label = "C2H6 + C4H9O-13 <=> C2H5 + C4H10O-13", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (0.03042, 'cm^3/(mol*s)'), n = 4.52, @@ -710,7 +710,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -727,9 +727,9 @@ ) entry( - index = 515, + index = 24, label = "C4H10O-10 + C2H3 <=> C4H9O-10 + C2H4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (5.49, 'cm^3/(mol*s)'), n = 3.33, @@ -738,7 +738,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -759,9 +759,9 @@ ) entry( - index = 516, + index = 25, label = "C4H10O-12 + C3H5-2 <=> C4H9O-12 + C3H6-2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (0.0001866, 'cm^3/(mol*s)'), n = 4.87, @@ -770,7 +770,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -787,9 +787,9 @@ ) entry( - index = 517, + index = 26, label = "C4H10O-11 + C3H5-2 <=> C4H9O-11 + C3H6-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.0256, 'cm^3/(mol*s)'), n = 4.09, @@ -798,7 +798,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -815,9 +815,9 @@ ) entry( - index = 518, + index = 27, label = "C3H6O + C4H9O-12 <=> C3H5O + C4H10O-12", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.000312, 'cm^3/(mol*s)'), n = 4.31, @@ -826,7 +826,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -843,9 +843,9 @@ ) entry( - index = 519, + index = 28, label = "C4H10O-10 + C3H5O <=> C4H9O-10 + C3H6O", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (0.000485, 'cm^3/(mol*s)'), n = 4.37, @@ -854,7 +854,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -871,9 +871,9 @@ ) entry( - index = 520, + index = 29, label = "C4H10O-11 + C3H5O <=> C4H9O-11 + C3H6O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.00368, 'cm^3/(mol*s)'), n = 4.02, @@ -882,7 +882,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -899,9 +899,9 @@ ) entry( - index = 521, + index = 30, label = "C4H8O + H <=> C4H7O + H2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.08e+07, 'cm^3/(mol*s)'), n = 1.84, @@ -910,7 +910,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -927,9 +927,9 @@ ) entry( - index = 522, + index = 31, label = "C4H8 + C3H5O-2 <=> C4H7 + C3H6O-2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (4.512e-07, 'cm^3/(mol*s)'), n = 5.77, @@ -938,7 +938,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -955,9 +955,9 @@ ) entry( - index = 525, + index = 32, label = "C4H8-2 + HO2_r3 <=> C4H7-2 + H2O2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (0.00346998, 'cm^3/(mol*s)'), n = 4.65, @@ -966,7 +966,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -983,9 +983,9 @@ ) entry( - index = 527, + index = 33, label = "H2O2 + C4H7-3 <=> HO2 + C4H8-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.875, 'cm^3/(mol*s)'), n = 3.59, @@ -994,7 +994,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1013,9 +1013,9 @@ ) entry( - index = 529, + index = 34, label = "C4H8-4 + HO2_r3 <=> C4H7-4 + H2O2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.000508, 'cm^3/(mol*s)'), n = 4.59, @@ -1024,7 +1024,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1043,9 +1043,9 @@ ) entry( - index = 531, + index = 35, label = "H2O2 + C4H7-5 <=> HO2 + C4H8-5", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2, 'cm^3/(mol*s)'), n = 3.52, @@ -1054,7 +1054,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1073,9 +1073,9 @@ ) entry( - index = 534, + index = 36, label = "H2O2 + C4H7O-2 <=> HO2 + C4H8O-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), n = 3.75, @@ -1084,7 +1084,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -1108,9 +1108,9 @@ ) entry( - index = 536, + index = 37, label = "H2O2 + CH3O2 <=> HO2 + CH4O2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.184, 'cm^3/(mol*s)', '*|/', 3), n = 3.96, @@ -1119,7 +1119,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -1143,9 +1143,9 @@ ) entry( - index = 538, + index = 38, label = "C4H8-4 + CH3O2 <=> C4H7-4 + CH4O2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.01482, 'cm^3/(mol*s)', '*|/', 3), n = 4.313, @@ -1154,7 +1154,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = u""" @@ -1187,9 +1187,9 @@ ) entry( - index = 539, + index = 39, label = "H2O2 + C3H5 <=> HO2 + C3H6", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (0.0351, 'cm^3/(mol*s)', '*|/', 3), n = 4.22, @@ -1198,7 +1198,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -1222,9 +1222,9 @@ ) entry( - index = 540, + index = 40, label = "C4H8O-3 + HO2_r3 <=> C4H7O-3 + H2O2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), n = 4.25, @@ -1233,7 +1233,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", longDesc = u""" @@ -1250,9 +1250,9 @@ ) entry( - index = 1002, + index = 41, label = "C4H10O-10 + C3H7 <=> C4H9O-10 + C3H8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.35e-06, 'cm^3/(mol*s)'), n = 4.84, @@ -1261,7 +1261,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1282,9 +1282,9 @@ ) entry( - index = 1003, + index = 42, label = "C3H6O-3 + OH <=> C3H5O-3 + H2O", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (132.6, 'cm^3/(mol*s)'), n = 3.29, @@ -1293,7 +1293,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1312,9 +1312,9 @@ ) entry( - index = 1004, + index = 43, label = "C4H8O-4 + OH <=> C4H7O-4 + H2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (399, 'cm^3/(mol*s)'), n = 3.08, @@ -1323,7 +1323,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1342,9 +1342,9 @@ ) entry( - index = 1005, + index = 44, label = "C4H8O-5 + OH <=> C4H7O-5 + H2O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (236, 'cm^3/(mol*s)'), n = 3.15, @@ -1353,7 +1353,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1372,9 +1372,9 @@ ) entry( - index = 1006, + index = 45, label = "C4H8O-6 + OH <=> C4H7O-6 + H2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.35, 'cm^3/(mol*s)'), n = 3.81, @@ -1383,7 +1383,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1402,9 +1402,9 @@ ) entry( - index = 1007, + index = 46, label = "C5H10O + OH <=> C5H9O + H2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2568, 'cm^3/(mol*s)'), n = 2.9, @@ -1413,7 +1413,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1432,9 +1432,9 @@ ) entry( - index = 1008, + index = 47, label = "C5H10O-2 + OH <=> C5H9O-2 + H2O", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (4920, 'cm^3/(mol*s)'), n = 2.7, @@ -1443,7 +1443,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1462,9 +1462,9 @@ ) entry( - index = 1009, + index = 48, label = "C5H10O-3 + OH <=> C5H9O-3 + H2O", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (15.54, 'cm^3/(mol*s)'), n = 3.54, @@ -1473,7 +1473,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1492,9 +1492,9 @@ ) entry( - index = 1010, + index = 49, label = "C4H10O-4 + OH <=> H2O + C4H9O-4", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (3610, 'cm^3/(mol*s)'), n = 2.89, @@ -1503,6 +1503,7 @@ Tmin = (700, 'K'), Tmax = (2000, 'K'), ), + rank = 10, shortDesc = u"""Zador CCSD(T) calc""", longDesc = u""" @@ -1512,2231 +1513,4406 @@ ) entry( - index = 1201, - label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", - degeneracy = 3, + index = 50, + label = "CH4b + SH <=> CH3_p1 + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.6e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8174, 'cal/mol'), + A = (469, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (66.3, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1202, - label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", - degeneracy = 2, + index = 51, + label = "C2H6 + SH <=> C2H5b + H2S", + degeneracy = 6.0, kinetics = Arrhenius( - A = (1.16e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (3585, 'cal/mol'), + A = (263, 'cm^3/(mol*s)'), + n = 3.41, + Ea = (42.2, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1203, - label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", - degeneracy = 2, + index = 52, + label = "C3H8b + SH <=> CH2CH2CH3 + H2S", + degeneracy = 6.0, kinetics = Arrhenius( - A = (5.47e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (6907, 'cal/mol'), + A = (512, 'cm^3/(mol*s)'), + n = 3.39, + Ea = (43.2, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1204, - label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", - degeneracy = 3, + index = 53, + label = "C3H8 + SH <=> CH3CHCH3 + H2S", + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.00e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (12620, 'cal/mol'), + A = (3.16e+06, 'cm^3/(mol*s)'), + n = 1.79, + Ea = (34.6, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1205, - label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", - degeneracy = 2, + index = 54, + label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.23e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (7911, 'cal/mol'), + A = (19400, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (31.3, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1206, - label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", - degeneracy = 2, + index = 55, + label = "C2H4 + SH <=> CHCH2 + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (2.23e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (9441, 'cal/mol'), + A = (0.178, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (81.3, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1207, - label = "CH3CH2NH2_1 + NH2 <=> CH2CH2NH2 + NH3", - degeneracy = 3, + index = 56, + label = "C3H6 + SH <=> CH2CHCH2 + H2S", + degeneracy = 3.0, kinetics = Arrhenius( - A = (9.21e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (9393, 'cal/mol'), + A = (1.2, 'cm^3/(mol*s)'), + n = 3.79, + Ea = (9.9, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1208, - label = "CH3CH2NH2_2 + NH2 <=> CH3CHNH2 + NH3", - degeneracy = 2, + index = 57, + label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", + degeneracy = 2.0, kinetics = Arrhenius( - A = (8.01e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (4493, 'cal/mol'), + A = (13.2, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (0.4, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1209, - label = "CH3CH2NH2_3 + NH2 <=> CH3CH2NH + NH3", - degeneracy = 2, + index = 58, + label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", + degeneracy = 1.0, kinetics = Arrhenius( - A = (2.14e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (5927, 'cal/mol'), + A = (162, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (36.5, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1210, - label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", - degeneracy = 3, + index = 59, + label = "C3H4-1 + SH <=> CH2CCH + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (7.94e+02, 'cm^3/(mol*s)'), - n = 2.97, - Ea = (-1040, 'cal/mol'), + A = (151, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (30.2, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -S. Li, E. Dames, D.F. Davidson, R.K. Hanson -"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" -The Journal of Physical Chemistry A, 2014, 118, 70-77 -doi: 10.1021/jp411141w -(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1211, - label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", - degeneracy = 2, + index = 60, + label = "C4H6 + SH <=> CHCCHCH3 + H2S", + degeneracy = 2.0, kinetics = Arrhenius( - A = (3.28e+05, 'cm^3/(mol*s)'), - n = 2.24, - Ea = (-3040, 'cal/mol'), + A = (66.2, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (8.01, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -S. Li, E. Dames, D.F. Davidson, R.K. Hanson -"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" -The Journal of Physical Chemistry A, 2014, 118, 70-77 -doi: 10.1021/jp411141w -(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1212, - label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", - degeneracy = 2, + index = 61, + label = "O_rad + HNCN <=> OH_p23 + NCN", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.12e+05, 'cm^3/(mol*s)'), - n = 2.36, - Ea = (-2860, 'cal/mol'), + A = (1.48e+22, 'cm^3/(mol*s)'), + n = -3.37, + Ea = (5429, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), ), - rank = 3, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -S. Li, E. Dames, D.F. Davidson, R.K. Hanson -"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" -The Journal of Physical Chemistry A, 2014, 118, 70-77 -doi: 10.1021/jp411141w -(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +The paper reports on four pathways to get to the same products, but only one is considered hydrogen abstraction. """, ) entry( - index = 1213, - label = "N2H4 + H <=> N2H3 + H2", - degeneracy = 4, + index = 62, + label = "O2 + HNCN <=> HO2 + NCN", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.48e+08, 'cm^3/(mol*s)'), - n = 1.69, - Ea = (4000, 'cal/mol'), + A = (1.61e+08, 'cm^3/(mol*s)'), + n = 1.25, + Ea = (24443, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +The paper reports on two pathways to get to the same products, but only one is considered hydrogen abstraction. """, ) entry( - index = 1214, - label = "N2H4 + CH3_r3 <=> N2H3 + CH4", - degeneracy = 4, - kinetics = Arrhenius( - A = (1.77e+01, 'cm^3/(mol*s)'), - n = 3.60, - Ea = (3500, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + index = 63, + label = "N + H2 <=> NH_p + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, ) entry( - index = 1215, - label = "N2H4 + NH2 <=> N2H3 + NH3", - degeneracy = 4, + index = 64, + label = "N2H4 + NO <=> N2H3 + HNO_p", + degeneracy = 4.0, kinetics = Arrhenius( - A = (2.59e+03, 'cm^3/(mol*s)'), - n = 2.83, - Ea = (700, 'cal/mol'), + A = (64.4, 'cm^3/(mol*s)'), + n = 3.16, + Ea = (30488, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level """, ) entry( - index = 1216, - label = "CH3CHNH_1 + H <=> CH2CHNH + H2", - degeneracy = 3, + index = 65, + label = "HNCN + OH <=> H2O_p + NCN", + degeneracy = 1.0, kinetics = Arrhenius( - A = (3.98e+04, 'cm^3/(mol*s)'), - n = 2.76, - Ea = (4400, 'cal/mol'), + A = (104000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (-1886, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory """, ) entry( - index = 1217, - label = "CH3CHNH_2 + H <=> CH3CHN + H2", - degeneracy = 1, + index = 66, + label = "NH3_r + NO <=> NH2_p + HNO_p", + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.19e+07, 'cm^3/(mol*s)'), - n = 1.96, - Ea = (2400, 'cal/mol'), + A = (1.04e+07, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (56544, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f +k1 on p. 7519 +calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory """, ) entry( - index = 1230, - label = "NH + CH4b <=> NH2b + CH3_p1", - degeneracy = 4, + index = 67, + label = "NH2 + H2 <=> NH3 + H_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (9e13, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (84, 'kJ/mol', '+|-', 5), + A = (323000, 'cm^3/(mol*s)'), + n = 2.23, + Ea = (7168, 'cal/mol'), T0 = (1, 'K'), - Tmin = (1150, 'K'), - Tmax = (1500, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 1, - shortDesc = u"""Wagner""", - longDesc = + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = u""" -Experimental measurements - -Michael Rohrig and Heinz Georg Wagner -A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde -Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 -DOI: 10.1002/bbpc.19940980615 +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k1_theo on p. 229 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory """, ) entry( - index = 1231, - label = "NH + C2H6 <=> NH2b + C2H5b", - degeneracy = 6, + index = 68, + label = "NH2 + CH4b <=> NH3 + CH3_p1", + degeneracy = 4.0, kinetics = Arrhenius( - A = (7e13, 'cm^3/(mol*s)', '*|/', 1.75), - n = 0, - Ea = (70, 'kJ/mol', '+|-', 5), + A = (13600, 'cm^3/(mol*s)'), + n = 2.87, + Ea = (10691, 'cal/mol'), T0 = (1, 'K'), - Tmin = (1150, 'K'), - Tmax = (1500, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 1, - shortDesc = u"""Wagner""", - longDesc = + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = u""" -Experimental measurements - -Michael Rohrig and Heinz Georg Wagner -A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde -Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 -DOI: 10.1002/bbpc.19940980615 +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k2 on p. 232 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory """, ) entry( - index = 1232, - label = "NH + HNCO <=> NH2b + NCO", - degeneracy = 1, + index = 69, + label = "NH2 + H2O <=> NH3 + OH_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.26e12, 'cm^3/(mol*s)'), - n = 1.82, - Ea = (99.82, 'kJ/mol'), + A = (2.62e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (16846, 'cal/mol'), T0 = (1, 'K'), - Tmin = (1000, 'K'), - Tmax = (3000, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 3, - shortDesc = u"""Sun""", - longDesc = + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = u""" -calculated at UQCISD(T)/6-311G** level -Zhen-Feng Xu and Jia-Zhong Sun -Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 -J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 -DOI: 10.1021/jp972959n +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k4 on p. 233 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +A lower and upper rate limits were given. Here an average rate was taken. +Fitted to a 2 parameter Arrhenius with a coefficient of determination of 0.9943 """, ) entry( - index = 1011, - label = "CH4b + SH <=> CH3_p1 + H2S", - degeneracy = 4, + index = 70, + label = "H2S_r + H <=> SH_p1 + H2_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (4.69e+02, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (66.3, 'kJ/mol'), + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (904, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (190, 'K'), + Tmax = (2237, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l +Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level +(also available from D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039) """, ) entry( - index = 1012, - label = "C2H6 + SH <=> C2H5b + H2S", - degeneracy = 6, + index = 71, + label = "H2S_r + S_rad <=> SH_p1 + SH", + degeneracy = 2.0, kinetics = Arrhenius( - A = (2.63e+02, 'cm^3/(mol*s)'), - n = 3.41, - Ea = (42.2, 'kJ/mol'), + A = (3.7e+06, 'cm^3/(mol*s)'), + n = 2.297, + Ea = (9010, 'cal/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (3000, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d +calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory """, ) entry( - index = 1013, - label = "C3H8b + SH <=> CH2CH2CH3 + H2S", - degeneracy = 6, + index = 72, + label = "H2 + S_rad <=> SH + H_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (5.12e+02, 'cm^3/(mol*s)'), - n = 3.39, - Ea = (43.2, 'kJ/mol'), + A = (1.58e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19700, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (2740, 'K'), + Tmax = (3570, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +Shock Tube +H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j """, ) entry( - index = 1014, - label = "C3H8 + SH <=> CH3CHCH3 + H2S", - degeneracy = 2, + index = 73, + label = "CH4b + S_rad <=> SH + CH3_p1", + degeneracy = 4.0, kinetics = Arrhenius( - A = (3.16e+06, 'cm^3/(mol*s)'), - n = 1.79, - Ea = (34.6, 'kJ/mol'), + A = (2.04e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19910, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (830, 'K'), + Tmax = (2500, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +Shock Tube +T > 830 K """, ) entry( - index = 1015, - label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S", - degeneracy = 4, + index = 74, + label = "C2H6 + S_rad <=> SH + C2H5b", + degeneracy = 6.0, kinetics = Arrhenius( - A = (1.94e+04, 'cm^3/(mol*s)'), - n = 2.53, - Ea = (31.3, 'kJ/mol'), + A = (1.23e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (14750, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (830, 'K'), + Tmax = (2500, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +Shock Tube +T > 830 K """, ) entry( - index = 1016, - label = "C2H4 + SH <=> CHCH2 + H2S", - degeneracy = 4, + index = 75, + label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.78e-01, 'cm^3/(mol*s)'), - n = 3.31, - Ea = (81.3, 'kJ/mol'), + A = (4.17e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (-600, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1017, - label = "C3H6 + SH <=> CH2CHCH2 + H2S", - degeneracy = 3, + index = 76, + label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.20e+00, 'cm^3/(mol*s)'), - n = 3.79, - Ea = (9.9, 'kJ/mol'), + A = (9.56, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1018, - label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", - degeneracy = 2, + index = 77, + label = "HSSH_r12 + H <=> HSS_p1 + H2_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.32e+01, 'cm^3/(mol*s)'), - n = 3.40, - Ea = (0.4, 'kJ/mol'), + A = (9.56, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1019, - label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", - degeneracy = 1, + index = 78, + label = "HSSH_r12 + SH <=> H2S + HSS_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.62e+02, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (36.5, 'kJ/mol'), + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1020, - label = "C3H4-1 + SH <=> CH2CCH + H2S", - degeneracy = 4, + index = 79, + label = "HSSH_r12 + S_rad <=> HSS_p1 + SH", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.51e+02, 'cm^3/(mol*s)'), - n = 3.37, - Ea = (30.2, 'kJ/mol'), + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1022, - label = "C4H6 + SH <=> CHCCHCH3 + H2S", - degeneracy = 2, + index = 80, + label = "HONO_r + H <=> H2_p + NO2_p", + degeneracy = 1.0, kinetics = Arrhenius( - A = (6.62e+01, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (8.01, 'kJ/mol'), + A = (2.01e+08, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (6614, 'cal/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (3500, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t +G2 and BAC-MP4 """, ) entry( - index = 1023, - label = "O_rad + HNCN <=> OH_p23 + NCN", - degeneracy = 1, - kinetics = Arrhenius(A=(1.48e+22, 'cm^3/(mol*s)'), n=-3.37, Ea=(5429, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, + index = 81, + label = "HNO_r + H <=> NO_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.46e+11, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (655, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 -Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory -The paper reports on four pathways to get to the same products, but only one is considered hydrogen abstraction. +M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 +calculations done at the CASSCF//(CASSCF and CISD) levels of theory """, ) entry( - index = 1024, - label = "O2 + HNCN <=> HO2 + NCN", - degeneracy = 2, - kinetics = Arrhenius(A=(1.61e+08, 'cm^3/(mol*s)'), n=1.25, Ea=(24443, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, + index = 82, + label = "HNO3_r + H <=> H2_p + NO3_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.56e+08, 'cm^3/(mol*s)'), + n = 1.53, + Ea = (16400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 -Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory -The paper reports on two pathways to get to the same products, but only one is considered hydrogen abstraction. +J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 +CTST """, ) entry( - index = 1025, - label = "N + H2 <=> NH_p + H_p", - degeneracy = 2, - kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), - rank = 1, + index = 83, + label = "HCO_r3 + HNO_r <=> CH2O_p + NO_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.583, 'cm^3/(mol*s)'), + n = 3.84, + Ea = (115, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 +Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory """, ) entry( - index = 1026, - label = "N2H4 + NO <=> N2H3 + HNO_p", - degeneracy = 4, - kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 2, + index = 84, + label = "CH2O + NO2 <=> CHO_p1 + HONO_p", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.42e-07, 'cm^3/(mol*s)'), + n = 5.64, + Ea = (9221, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 -calculations done at the CCSD(T)/CBS//CCSD level of theoty, -and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 +calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory +* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. """, ) entry( - index = 1027, - label = "HNCN + OH <=> H2O_p + NCN", - degeneracy = 1, - kinetics = Arrhenius(A=(1.04e+05, 'cm^3/(mol*s)'), n=2.48, Ea=(-1886, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, + index = 85, + label = "HNO3_r + OH <=> H2O_p + NO3_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.73, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (-1667, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (750, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ -Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory """, ) entry( - index = 1030, - label = "NH3_r + NO <=> NH2_p + HNO_p", - degeneracy = 3, - kinetics = Arrhenius(A=(1.04e+07, 'cm^3/(mol*s)'), n=1.73, Ea=(56544, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, + index = 86, + label = "HCN_r + O_rad <=> CN_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+08, 'cm^3/(mol*s)'), + n = 1.47, + Ea = (7550, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), + ), + rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f -k1 on p. 7519 -calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on 5 different experimental studies """, ) entry( - index = 1031, - label = "NH2 + H2 <=> NH3 + H_p", - degeneracy = 2, - kinetics = Arrhenius(A=(3.23e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(7168, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, + index = 87, + label = "HCN_r + H <=> CN_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.8e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (24600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), + ), + rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 -k1_theo on p. 229 -calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on experimental studies """, ) entry( - index = 1032, - label = "NH2 + CH4b <=> NH3 + CH3_p1", - degeneracy = 4, - kinetics = Arrhenius(A=(1.36e+04, 'cm^3/(mol*s)'), n=2.87, Ea=(10691, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, + index = 88, + label = "HCN_r + OH <=> CN_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.8e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (24600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + Tmax = (2840, 'K'), + ), + rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 -k2 on p. 232 -calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on experimental studies """, ) entry( - index = 1033, - label = "NH2 + H2O <=> NH3 + OH_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(2.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(16846, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 89, + label = "CH3SH_r1 + H <=> CH3S_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.39e+08, 'cm^3/(mol*s)'), + n = 1.729, + Ea = (986, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (250, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 -k4 on p. 233 -calculations done at the G2M//B3LYP/6-311G(d,p) level of theory -A lower and upper rate limits were given. Here an average rate was taken. -Fitted to a 2 parameter Arrhenius with a coefficient of determination of 0.9943 +WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a +Table 5, R1 +calculations done at the QCISD/6-311G(d,p) level """, ) entry( - index = 1036, - label = "H2S_r + H <=> SH_p1 + H2_p", - degeneracy = 2, - kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin = (190, 'K'), Tmax = (2237, 'K')), - rank = 1, + index = 90, + label = "CH3SH_r2 + H <=> CH2SH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4160, 'cm^3/(mol*s)'), + n = 2.925, + Ea = (4747, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (250, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l -Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level -(also available from D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039) +WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a +Table 5, R2 +calculations done at the QCISD/6-311G(d,p) level """, ) entry( - index = 1037, - label = "H2S_r + S_rad <=> SH_p1 + SH", - degeneracy = 2, - kinetics = Arrhenius(A=(3.7e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 91, + label = "NH2 + C2H6 <=> NH3 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.46e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (13800, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d -calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory +(R2) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1038, - label = "H2 + S_rad <=> SH + H_p", - degeneracy = 2, - kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin = (2740, 'K'), Tmax = (3570, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 92, + label = "NH2 + C3H8b <=> NH3 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.37e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -Shock Tube -H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j +(R3a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1039, - label = "CH4b + S_rad <=> SH + CH3_p1", - degeneracy = 4, - kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 93, + label = "NH2 + C3H8 <=> NH3 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.48e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8533, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i -Shock Tube -T > 830 K +(R3b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1040, - label = "C2H6 + S_rad <=> SH + C2H5b", - degeneracy = 6, - kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 94, + label = "NH2 + C4H10 <=> NH3 + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (2.11e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (9870, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i -Shock Tube -T > 830 K +(R4a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1042, - label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", - degeneracy = 1, - kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 95, + label = "NH2 + C4H10b <=> NH3 + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.72e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7770, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R4b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1043, - label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 96, + label = "NH2 + iC4H10 <=> NH3 + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (1.84e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10100, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R5a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1044, - label = "HSSH_r12 + H <=> HSS_p1 + H2_p", - degeneracy = 2, - kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 97, + label = "NH2 + iC4H10b <=> NH3 + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (6450, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R5b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1045, - label = "HSSH_r12 + SH <=> H2S + HSS_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 98, + label = "NH2 + C5H12 <=> NH3 + tC5H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.76e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6450, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R6) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1046, - label = "HSSH_r12 + S_rad <=> HSS_p1 + SH", - degeneracy = 2, - kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = -u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST -""", -) - -entry( - index = 1047, - label = "HONO_r + H <=> H2_p + NO2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3500, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t -G2 and BAC-MP4 -""", -) - -entry( - index = 1048, - label = "HNO_r + H <=> NO_p + H2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 -calculations done at the CASSCF//(CASSCF and CISD) levels of theory -""", -) - -entry( - index = 1049, - label = "HNO3_r + H <=> H2_p + NO3_p", - degeneracy = 1, - kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 -CTST -""", -) - -entry( - index = 1050, - label = "HCO_r3 + HNO_r <=> CH2O_p + NO_p", - degeneracy = 1, - kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 -calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory -""", -) - -entry( - index = 1051, - label = "CH2O + NO2 <=> CHO_p1 + HONO_p", - degeneracy = 4, - kinetics = Arrhenius(A=(1.42e-7, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 -calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory -* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. -""", -) - -entry( - index = 1052, - label = "HNO3_r + OH <=> H2O_p + NO3_p", - degeneracy = 1, - kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin = (750, 'K'), Tmax = (1500, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 -calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory -""", -) - -entry( - index = 1053, - label = "HCN_r + O_rad <=> CN_p + OH_p23", - degeneracy = 1, - kinetics = Arrhenius(A=(2.0e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(7550, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 -Review and reccomendation, based on 5 different experimental studies -""", -) - -entry( - index = 1054, - label = "HCN_r + H <=> CN_p + H2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 -Review and reccomendation, based on experimental studies -""", -) - -entry( - index = 1055, - label = "HCN_r + OH <=> CN_p + H2O_p", - degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (298, 'K'), Tmax = (2840, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 99, + label = "NH2 + C3H6-3 <=> NH3 + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.42e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11900, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 -Review and reccomendation, based on experimental studies +(R7a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1056, - label = "CH3SH_r1 + H <=> CH3S_p + H2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(1.39e+08, 'cm^3/(mol*s)'), n=1.729, Ea=(986, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 100, + label = "NH2 + C3H6 <=> NH3 + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (6670, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a -Table 5, R1 -calculations done at the QCISD/6-311G(d,p) level +(R7b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1057, - label = "CH3SH_r2 + H <=> CH2SH_p + H2_p", - degeneracy = 3, - kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 101, + label = "NH2 + C4H8-7 <=> NH3 + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.33e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a -Table 5, R2 -calculations done at the QCISD/6-311G(d,p) level +(R8) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1058, - label = "NH2 + C2H6 <=> NH3 + C2H5b", - degeneracy = 6, - kinetics = Arrhenius(A=(3.46e+13, 'cm^3/(mol*s)'), n=0, Ea=(13800, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 102, + label = "NH2 + C4H8-2 <=> NH3 + aC4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.37e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8010, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R2) in: +(R9) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1059, - label = "NH2 + C3H8b <=> NH3 + CH2CH2CH3", - degeneracy = 6, - kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 103, + label = "NH2 + C5H10-1 <=> NH3 + C5H9-1", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.14e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5810, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R3a) in: +(R10) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1060, - label = "NH2 + C3H8 <=> NH3 + CH3CHCH3", - degeneracy = 2, - kinetics = Arrhenius(A=(1.48e+13, 'cm^3/(mol*s)'), n=0, Ea=(8533, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 104, + label = "NH2 + C5H10-2 <=> NH3 + C5H9-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.54e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (9570, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R3b) in: +(R11a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1061, - label = "NH2 + C4H10 <=> NH3 + pC4H9", - degeneracy = 6, - kinetics = Arrhenius(A=(2.11e+13, 'cm^3/(mol*s)'), n=0, Ea=(9870, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 105, + label = "NH2 + C5H10-3 <=> NH3 + C5H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.87e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R4a) in: +(R11b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1062, - label = "NH2 + C4H10b <=> NH3 + CH3CHCH2CH3", - degeneracy = 4, - kinetics = Arrhenius(A=(1.72e+13, 'cm^3/(mol*s)'), n=0, Ea=(7770, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 106, + label = "NH2 + C5H10-4 <=> NH3 + C5H9-4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.13e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7720, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R4b) in: +(R13) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1063, - label = "NH2 + iC4H10 <=> NH3 + ipC4H9", - degeneracy = 9, - kinetics = Arrhenius(A=(1.84e+13, 'cm^3/(mol*s)'), n=0, Ea=(10100, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 107, + label = "NH2 + C2H4 <=> NH3 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.56e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (13410, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R5a) in: +(R12) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1064, - label = "NH2 + iC4H10b <=> NH3 + tC4H9", - degeneracy = 1, - kinetics = Arrhenius(A=(1.35e+13, 'cm^3/(mol*s)'), n=0, Ea=(6450, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 108, + label = "NH2 + C4H6 <=> NH3 + CHCCHCH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.62e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (5975, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R5b) in: +(R14) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1065, - label = "NH2 + C5H12 <=> NH3 + tC5H11", - degeneracy = 1, - kinetics = Arrhenius(A=(2.76e+12, 'cm^3/(mol*s)'), n=0, Ea=(6450, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 109, + label = "NH2 + C4H6-2 <=> NH3 + C4H5-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (9.94e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8510, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R6) in: +(R15) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1066, - label = "NH2 + C3H6-3 <=> NH3 + vC3H5", - degeneracy = 2, - kinetics = Arrhenius(A=(1.42e+13, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, + index = 110, + label = "NH2 + C5H8 <=> NH3 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.67e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (3270, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" -(R7a) in: +(R16) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1067, - label = "NH2 + C3H6 <=> NH3 + CH2CHCH2", - degeneracy = 3, - kinetics = Arrhenius(A=(1.50e+13, 'cm^3/(mol*s)'), n=0, Ea=(6670, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R7b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 + index = 111, + label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8174, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 112, + label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.16e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3585, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 113, + label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.47e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6907, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 114, + label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (12620, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 115, + label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.23e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7911, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 116, + label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.23e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (9441, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 117, + label = "CH3CH2NH2_1 + NH2 <=> CH2CH2NH2 + NH3", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.21e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (9393, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 118, + label = "CH3CH2NH2_2 + NH2 <=> CH3CHNH2 + NH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.01e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (4493, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 119, + label = "CH3CH2NH2_3 + NH2 <=> CH3CH2NH + NH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.14e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5927, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 120, + label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (794, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +u""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 121, + label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (328000, 'cm^3/(mol*s)'), + n = 2.24, + Ea = (-3040, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +u""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 122, + label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (112000, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (-2860, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +u""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 123, + label = "N2H4 + H <=> N2H3 + H2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.48e+08, 'cm^3/(mol*s)'), + n = 1.69, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +""", +) + +entry( + index = 124, + label = "N2H4 + CH3_r3 <=> N2H3 + CH4", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (17.7, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (3500, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +""", +) + +entry( + index = 125, + label = "N2H4 + NH2 <=> N2H3 + NH3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2590, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +""", +) + +entry( + index = 126, + label = "CH3CHNH_1 + H <=> CH2CHNH + H2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (39800, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (4400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +""", +) + +entry( + index = 127, + label = "CH3CHNH_2 + H <=> CH3CHN + H2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+07, 'cm^3/(mol*s)'), + n = 1.96, + Ea = (2400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +""", +) + +entry( + index = 128, + label = "NH + CH4b <=> NH2b + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (9e+13, 'cm^3/(mol*s)', '*|/', 1.5), + n = 0, + Ea = (84, 'kJ/mol', '+|-', 5), + T0 = (1, 'K'), + Tmin = (1150, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Wagner""", + longDesc = +u""" +Experimental measurements + +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 +DOI: 10.1002/bbpc.19940980615 +""", +) + +entry( + index = 129, + label = "NH + C2H6 <=> NH2b + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)', '*|/', 1.75), + n = 0, + Ea = (70, 'kJ/mol', '+|-', 5), + T0 = (1, 'K'), + Tmin = (1150, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Wagner""", + longDesc = +u""" +Experimental measurements + +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 +DOI: 10.1002/bbpc.19940980615 +""", +) + +entry( + index = 130, + label = "NH + HNCO <=> NH2b + NCO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.26e+12, 'cm^3/(mol*s)'), + n = 1.82, + Ea = (99.82, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1000, 'K'), + Tmax = (3000, 'K'), + ), + rank = 5, + shortDesc = u"""Sun""", + longDesc = +u""" +calculated at UQCISD(T)/6-311G** level +Zhen-Feng Xu and Jia-Zhong Sun +Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 +J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 +DOI: 10.1021/jp972959n +""", +) + +entry( + index = 131, + label = "Cl + CH4b <=> HCl + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.36534e-19, 'cm^3/(molecule*s)'), + n = 2.6, + Ea = (3201.07, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + CH4 <=> HCl + CH3""", + longDesc = +u""" +Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K +J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) +PLP-LIF Measurement from 292-800 K +""", +) + +entry( + index = 132, + label = "Cl + C2H6 <=> HCl + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (7.23e-13, 'cm^3/(molecule*s)'), + n = 0.7, + Ea = (-972.793, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", + longDesc = +u""" +Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane +Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. +Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim +""", +) + +entry( + index = 133, + label = "Cl + C3H8b <=> HCl + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (8.26e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (748.302, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 134, + label = "Cl + C3H8 <=> HCl + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.02e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (-623.585, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 135, + label = "Cl + C4H10 <=> HCl + C4H9", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (9.02e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (997.737, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 136, + label = "Cl + C4H10b <=> HCl + C4H9-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.21e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (-457.296, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 137, + label = "Cl + CH2O <=> HCl + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (282.692, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + HCHO <=> HCl + HCO""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 138, + label = "Cl + C2H4O <=> HCl + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 210-340 K +""", +) + +entry( + index = 139, + label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.5e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (4905.54, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 215-440 K +""", +) + +entry( + index = 140, + label = "Cl + CH4O <=> HCl + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (623.585, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + CH3OH <=> HCl + CH2OH""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 141, + label = "Cl + CH4O-2 <=> HCl + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.65431e-19, 'cm^3/(molecule*s)'), + n = 2.5, + Ea = (30470, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", + longDesc = +u""" +Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms +Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 +300-1000 K, Theoretical Predictions +""", +) + +entry( + index = 142, + label = "Cl + C2H6O <=> HCl + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.44e-10, 'cm^3/(molecule*s)'), + n = -0.089, + Ea = (-374.151, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", + longDesc = +u""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 143, + label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.13e-13, 'cm^3/(molecule*s)'), + n = 0.7494, + Ea = (-374.151, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", + longDesc = +u""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 144, + label = "Cl + H2O <=> HCl + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.79e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (72086.5, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + H2O <=> HCl + OH""", + longDesc = +u""" +Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species +Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. +210-500 K +""", +) + +entry( + index = 145, + label = "Cl + H2O2 <=> HCl + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (8148.18, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", + longDesc = +u""" +Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens +Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 +260-430 K +""", +) + +entry( + index = 146, + label = "Cl + H2 <=> HCl + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.59e-16, 'cm^3/(molecule*s)'), + n = 1.588, + Ea = (13984.9, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + H2 <=> HCl + H""", + longDesc = +u""" +Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K +Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 +200-2950 K, from fit to experimental data +""", +) + +entry( + index = 147, + label = "Cl + C5H10O2 <=> HCl + C5H9O2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.24e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2500.16, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 148, + label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.32e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 149, + label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.05e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 150, + label = "Cl + C5H12-2 <=> HCl + C5H11", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (2.79e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3849.6, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 151, + label = "Cl + C3H4-1 <=> HCl + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.40759e-16, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4400.02, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", + longDesc = +u""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 152, + label = "Cl + C5H10 <=> HCl + C5H9", + degeneracy = 10.0, + kinetics = Arrhenius( + A = (4.87e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2419.51, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", + longDesc = +u""" +The study of chlorine atom reactions in the gas phase +Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 +298-484 K, experimental measurement +""", +) + +entry( + index = 153, + label = "Cl + C4H8-8 <=> HCl + C4H7-6", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (4.25e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3449.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 154, + label = "Cl + C4H8O2 <=> HCl + C4H7O2", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (2.27e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (300.152, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", + longDesc = +u""" +Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane +Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 +292-360 K, theoretical prediction matched to experiment +""", +) + +entry( + index = 155, + label = "Cl + C6H12O2 <=> HCl + C6H11O2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.32e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2930.02, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 156, + label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.32e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 157, + label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.62e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2089.43, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 158, + label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.66e-12, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3759.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 159, + label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", + longDesc = +u""" +Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K +Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 +200-500 K, experimental measurement +""", +) + +entry( + index = 160, + label = "Cl + C3H6 <=> HCl + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.9e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (748.302, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", + longDesc = +u""" +Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K +Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 +293-800 K, experimental measurement +""", +) + +entry( + index = 161, + label = "Cl + C6H12 <=> HCl + C6H11", + degeneracy = 12.0, + kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", + longDesc = +u""" +Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 +Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 +248-364 K, experimental measurement +""", +) + +entry( + index = 162, + label = "Cl + C7H8 <=> HCl + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.59e-12, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +""", +) + +entry( + index = 163, + label = "Cl + C7H8-2 <=> HCl + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.88e-45, 'cm^3/(molecule*s)'), + n = 10.876, + Ea = (-22746.7, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 164, + label = "Cl + C7H8-3 <=> HCl + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.98e-43, 'cm^3/(molecule*s)'), + n = 10.407, + Ea = (-20733.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 165, + label = "Cl + C7H8-4 <=> HCl + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.75e-27, 'cm^3/(molecule*s)'), + n = 5.626, + Ea = (-1163.19, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 166, + label = "Cl + iC4H10 <=> HCl + C4H9-3", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (1.94e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3429.72, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 167, + label = "Cl + iC4H10b <=> HCl + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.82e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (79.8189, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 168, + label = "Cl + C3H6-4 <=> HCl + C3H5-3", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (8.97e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (17289.9, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 169, + label = "Cl + C3H4 <=> HCl + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.41e-17, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4159.73, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", + longDesc = +u""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 170, + label = "Cl + C2H4 <=> HCl + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (6.19e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (28269.2, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", + longDesc = +u""" +Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction +Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 +500-800 K, experimental measurement +""", +) + +entry( + index = 171, + label = "Cl + C6H6 <=> HCl + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (6.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (31600, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", + longDesc = +u""" +Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 +Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 +296-922 K, experimental measurement +""", +) + +entry( + index = 172, + label = "Cl + C8H10 <=> HCl + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.06e-12, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene +""", +) + +entry( + index = 173, + label = "Cl + C9H12 <=> HCl + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.3e-13, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene +""", +) + +entry( + index = 174, + label = "C3H6-3 + C6H5 <=> C6H6 + C3H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00551, 'cm^3/(mol*s)'), + n = 4.401, + Ea = (4.745, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH +""", +) + +entry( + index = 175, + label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.06725, 'cm^3/(mol*s)'), + n = 4.149, + Ea = (3.361, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 +""", +) + +entry( + index = 176, + label = "C3H6 + C6H5 <=> C6H6 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.2601, 'cm^3/(mol*s)'), + n = 4.002, + Ea = (1.735, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 +""", +) + +entry( + index = 177, + label = "C4H6-3 + C2H3 <=> C2H4 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0003437, 'cm^3/(mol*s)'), + n = 4.732, + Ea = (6.579, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 +""", +) + +entry( + index = 178, + label = "C4H6-4 + C2H3 <=> C2H4 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000621, 'cm^3/(mol*s)'), + n = 4.814, + Ea = (4.902, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 +""", +) + +entry( + index = 179, + label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", + longDesc = +u""" +Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl +""", +) + +entry( + index = 180, + label = "C4H6-3 + C6H5 <=> C6H6 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", + longDesc = +u""" +Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl +""", +) + +entry( + index = 181, + label = "C6H6 + CH3_p23 <=> CH4b + C6H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5151, 'cm^3/(mol*s)'), + n = 2.896, + Ea = (15.308, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 +""", +) + +entry( + index = 182, + label = "C7H8 + H <=> H2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (75372.2, 'cm^3/(mol*s)'), + n = 2.57378, + Ea = (3145.75, 'cal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1068, - label = "NH2 + C4H8-7 <=> NH3 + pC4H7", - degeneracy = 3, - kinetics = Arrhenius(A=(4.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(8700, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 183, + label = "C7H8-2 + H <=> H2 + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (281049, 'cm^3/(mol*s)'), + n = 2.41207, + Ea = (8837.35, 'cal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, + longDesc = u""" -(R8) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 184, + label = "C9H8 + H <=> H2 + C9H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.54e+07, 'cm^3/(mol*s)'), + n = 1.901, + Ea = (15.418, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 +""", +) + +entry( + index = 185, + label = "C9H8-2 + H <=> H2 + C9H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.725e+07, 'cm^3/(mol*s)'), + n = 1.892, + Ea = (16.619, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 +""", +) + +entry( + index = 186, + label = "CH4b + H <=> CH3_p1 + H2_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.1064""", +) + +entry( + index = 187, + label = "CH4b + O_rad <=> CH3_p1 + OH_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 188, + label = "CH4b + OH <=> CH3_p1 + H2O_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040679j""", +) + +entry( + index = 189, + label = "CH4b + HO2_r3 <=> CH3_p1 + H2O2_p13", + degeneracy = 4.0, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 190, + label = "CH4b + O2 <=> CH3_p1 + HO2", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (203000, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (51714, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1039/B702267K""", +) + +entry( + index = 191, + label = "CH4O + H <=> CH2OH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, QCISD(T)/CBS//QCISD(T)/cc-pVTZ, original source: doi 10.1088/0004-637X/737/1/15""", +) + +entry( + index = 192, + label = "CH4O-2 + H <=> CH3O_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 193, + label = "CH4O + O_rad <=> CH2OH_p + OH_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 194, + label = "CH4O-2 + O_rad <=> CH3O_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 195, + label = "CH4O + OH <=> CH2OH_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 196, + label = "CH4O-2 + OH <=> CH3O_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.7e+07, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 197, + label = "CH4O + HO2_r3 <=> CH2OH_p + H2O2_p13", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (10346, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (100, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", +) + +entry( + index = 198, + label = "CH4O-2 + HO2_r3 <=> CH3O_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0015, 'cm^3/(mol*s)'), + n = 4.61, + Ea = (15828, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", +) + +entry( + index = 199, + label = "CH4O + O2 <=> CH2OH_p + HO2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/CBS//CASPT2/cc-pvtz, original source: doi 10.1016/j.proci.2010.05.066""", +) + +entry( + index = 200, + label = "CH3O-2 + HO2_r12 <=> CH3OH_p + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Multichannel RRKM, original source: doi 10.1021/jp112081r""", +) + +entry( + index = 201, + label = "CH4O + CH3_r3 <=> CH2OH_p + CH4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.19e-07, 'cm^3/(mol*s)'), + n = 5.58, + Ea = (3896.3, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP2//B3LYP/6-311++G(3df,3pd), original source: doi 10.1016/j.comptc.2015.10.009""", +) + +entry( + index = 202, + label = "CH3OOH_rC + H <=> CH2OOH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", +) + +entry( + index = 203, + label = "CH4O2 + H <=> CH3OO_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", +) + +entry( + index = 204, + label = "CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 205, + label = "CH4O2 + O_rad <=> CH3OO_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 206, + label = "CH4O2 + OH <=> CH3OO_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 207, + label = "CH3OOH_rC + OH <=> CH2OOH_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 208, + label = "CH4O2 + HO2_r3 <=> CH3OO_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.20352""", +) + +entry( + index = 209, + label = "CH3O2 + CH4b <=> CH3OOH_p + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.691, + Ea = (19868, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.combustflame.2016.07.016""", +) + +entry( + index = 210, + label = "C2H6 + H <=> C2H5b + H2_p", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.15e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: GRI-Mech3.0""", + longDesc = +u""" +The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form +and cannot be added as training unless refitting the data + +C2H6+H=C2H5+H2 7.35E+03 3.1 5340.02 +DUPLICATE +C2H6+H=C2H5+H2 3.26E+14 0 13666.81 +DUPLICATE +! R. Sivaramakrishnan, et al., Int. J. Chem. Kinet. 44 (2012) 194205. """, ) entry( - index = 1069, - label = "NH2 + C4H8-2 <=> NH3 + aC4H7", - degeneracy = 6, - kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(8010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R9) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 211, + label = "C2H6 + O_rad <=> C2H5b + OH_p23", + degeneracy = 6.0, + kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 212, + label = "C2H6 + OH <=> C2H5b + H2O_p", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.61e+06, 'cm^3/(mol*s)'), + n = 2.224, + Ea = (740.73, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040186e""", +) + +entry( + index = 213, + label = "C2H6 + HO2_r3 <=> C2H5b + H2O2_p13", + degeneracy = 6.0, + kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1016/j.proci.2004.08.076""", +) + +entry( + index = 214, + label = "C2H6 + O2 <=> C2H5b + HO2", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (2.92e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-Q, original source: doi 10.1021/jp304906u""", +) + +entry( + index = 215, + label = "C2H6 + CH3_r3 <=> C2H5b + CH4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (35, 'cm^3/(mol*s)'), + n = 3.44, + Ea = (10384, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp4073153""", +) + +entry( + index = 216, + label = "CH3O2 + C2H6 <=> CH3OOH_p + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1021/jp0451142""", +) + +entry( + index = 217, + label = "C2H4 + H <=> C2H3_p + H2_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 218, + label = "C2H4 + OH <=> C2H3_p + H2O_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 219, + label = "C2H4 + O2 <=> C2H3_p + HO2", + degeneracy = 8.0, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RQCISD(T)//QCISD, original source: doi 10.1021/jp0566820""", +) + +entry( + index = 220, + label = "C2H6O + H <=> CH3CHOH_p + H2_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 221, + label = "C2H6O-2 + H <=> CH2CH2OH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 222, + label = "CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 223, + label = "C2H6O-2 + O_rad <=> CH2CH2OH_p + OH_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 224, + label = "C2H6O + O_rad <=> CH3CHOH_p + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 225, + label = "CH3CH2OH_rO + O_rad <=> CH3CH2O_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), + rank = 4, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 226, + label = "C2H6O + OH <=> CH3CHOH_p + H2O_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", +) + +entry( + index = 227, + label = "C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", +) + +entry( + index = 228, + label = "C2H6O + HO2_r3 <=> CH3CHOH_p + H2O2_p13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 229, + label = "C2H6O-2 + HO2_r3 <=> CH2CH2OH_p + H2O2_p13", + degeneracy = 3.0, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 230, + label = "CH3CH2OH_rO + HO2_r3 <=> CH3CH2O_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 231, + label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 232, + label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1070, - label = "NH2 + C5H10-1 <=> NH3 + C5H9-1", - degeneracy = 2, - kinetics = Arrhenius(A=(6.14e+12, 'cm^3/(mol*s)'), n=0, Ea=(5810, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R10) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 233, + label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1071, - label = "NH2 + C5H10-2 <=> NH3 + C5H9-2", - degeneracy = 6, - kinetics = Arrhenius(A=(1.54e+13, 'cm^3/(mol*s)'), n=0, Ea=(9570, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R11a) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 234, + label = "C2H4O + H <=> CH3CO_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", ) entry( - index = 1072, - label = "NH2 + C5H10-3 <=> NH3 + C5H9-3", - degeneracy = 1, - kinetics = Arrhenius(A=(4.87e+12, 'cm^3/(mol*s)'), n=0, Ea=(5400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R11b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 235, + label = "CH3CHO_r1 + H <=> CH2CHO_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", ) entry( - index = 1073, - label = "NH2 + C5H10-4 <=> NH3 + C5H9-4", - degeneracy = 6, - kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(7720, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R13) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 236, + label = "C2H4O + O_rad <=> CH3CO_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1074, - label = "NH2 + C2H4 <=> NH3 + CHCH2", - degeneracy = 4, - kinetics = Arrhenius(A=(1.56e+13, 'cm^3/(mol*s)'), n=0, Ea=(13410, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R12) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 237, + label = "C2H4O + OH <=> CH3CO_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", ) entry( - index = 1075, - label = "NH2 + C4H6 <=> NH3 + CHCCHCH3", - degeneracy = 2, - kinetics = Arrhenius(A=(1.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(5975, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R14) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 238, + label = "CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", ) entry( - index = 1076, - label = "NH2 + C4H6-2 <=> NH3 + C4H5-2", - degeneracy = 6, - kinetics = Arrhenius(A=(9.94e+13, 'cm^3/(mol*s)'), n=0, Ea=(8510, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R15) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 239, + label = "C2H4O + HO2_r3 <=> CH3CO_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", ) entry( - index = 1077, - label = "NH2 + C5H8 <=> NH3 + C5H7", - degeneracy = 1, - kinetics = Arrhenius(A=(2.67e+14, 'cm^3/(mol*s)'), n=0, Ea=(3270, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R16) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", + index = 240, + label = "CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", ) - entry( - index = 1233, - label = "Cl + CH4b <=> HCl + CH3_p23", - degeneracy = 4, - kinetics = Arrhenius( - A = (1.36534e-19, 'cm^3/(molecule*s)'), - n = 2.6, - Ea = (3201.07, 'J/mol'), - T0 = (1, 'K'), - ), + index = 241, + label = "C2H4O + O2 <=> CH3CO_p + HO2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""Cl + CH4 <=> HCl + CH3""", - longDesc = -u""" -Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K -J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) -PLP-LIF Measurement from 292-800 K -""", + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1234, - label = "Cl + C2H6 <=> HCl + C2H5", - degeneracy = 6, + index = 242, + label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (7.23e-13, 'cm^3/(molecule*s)'), - n = 0.7, - Ea = (-972.793, 'J/mol'), + A = (3.5e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1629, 'cal/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", - longDesc = -u""" -Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane -Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. -Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim -""", + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1235, - label = "Cl + C3H8b <=> HCl + C3H7-2", - degeneracy = 6, - kinetics = Arrhenius( - A = (8.26e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (748.302, 'J/mol'), - T0 = (1, 'K'), - ), + index = 243, + label = "CH3CH2OO_r3 + HO2_r12 <=> CH3CH2OOH_p + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 244, + label = "CH3C(O)OO_r3 + HO2_r12 <=> CH3C(O)OOH_p + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", - longDesc = -u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 200-700 K -""", + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1236, - label = "Cl + C3H8 <=> HCl + C3H7", - degeneracy = 2, + index = 245, + label = "C3H3-2 + H2 <=> C3H4 + H", + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.02e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (-623.585, 'J/mol'), + A = (3.056, 'cm^3/(mol*s)'), + n = 3.503, + Ea = (15.039, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", + reference = Article( + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 200-700 K +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1237, - label = "Cl + C4H10 <=> HCl + C4H9", - degeneracy = 6, + index = 246, + label = "C3H3 + H2 <=> C3H4-1 + H", + degeneracy = 2.0, kinetics = Arrhenius( - A = (9.02e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (997.737, 'J/mol'), + A = (0.07496, 'cm^3/(mol*s)'), + n = 3.944, + Ea = (16.255, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", + reference = Article( + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 290-600 K +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1238, - label = "Cl + C4H10b <=> HCl + C4H9-2", - degeneracy = 4, + index = 247, + label = "C3H4 + H <=> H2 + C3H3-2", + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.21e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (-457.296, 'J/mol'), + A = (196.3, 'cm^3/(mol*s)'), + n = 3.47, + Ea = (3.214, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", + reference = Article( + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 290-600 K +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1239, - label = "Cl + CH2O <=> HCl + HCO_r3", - degeneracy = 2, + index = 248, + label = "C3H4-1 + H <=> H2 + C3H3", + degeneracy = 4.0, kinetics = Arrhenius( - A = (8.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (282.692, 'J/mol'), + A = (14.13, 'cm^3/(mol*s)'), + n = 3.852, + Ea = (3.502, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + HCHO <=> HCl + HCO""", + reference = Article( + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 200-500 K +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1240, - label = "Cl + C2H4O <=> HCl + C2H3O", - degeneracy = 1, - kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", + index = 249, + label = "C4H4 + CH3_p23 <=> CH4b + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.24, 'cm^3/(mol*s)'), n=3.335, Ea=(7.75, 'kcal/mol'), T0=(1, 'K')), + rank = 5, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 210-340 K +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation """, ) entry( - index = 1241, - label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", - degeneracy = 6, + index = 250, + label = "C4H4 + H <=> H2 + C4H3", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.5e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (4905.54, 'J/mol'), + A = (2.092e+06, 'cm^3/(mol*s)'), + n = 2.211, + Ea = (7.181, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", + rank = 5, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 215-440 K +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation """, ) entry( - index = 1242, - label = "Cl + CH4O <=> HCl + CH3O", - degeneracy = 3, + index = 251, + label = "C4H6-5 + CH3_p23 <=> CH4b + C4H5-4", + degeneracy = 2.0, kinetics = Arrhenius( - A = (7.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (623.585, 'J/mol'), + A = (14.26, 'cm^3/(mol*s)'), + n = 3.317, + Ea = (6.61, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + CH3OH <=> HCl + CH2OH""", + rank = 5, longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 200-500 K +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation """, ) entry( - index = 1243, - label = "Cl + CH4O-2 <=> HCl + CH3O-2", - degeneracy = 1, + index = 252, + label = "C4H6-5 + H <=> H2 + C4H5-4", + degeneracy = 2.0, kinetics = Arrhenius( - A = (9.65431e-19, 'cm^3/(molecule*s)'), - n = 2.5, - Ea = (30470, 'J/mol'), + A = (1.867e+06, 'cm^3/(mol*s)'), + n = 2.242, + Ea = (5.318, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", + rank = 5, longDesc = u""" -Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms -Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 -300-1000 K, Theoretical Predictions +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation """, ) entry( - index = 1244, - label = "Cl + C2H6O <=> HCl + C2H5O", - degeneracy = 2, + index = 253, + label = "C4H6 + CH3_p23 <=> CH4b + C4H5-5", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.44e-10, 'cm^3/(molecule*s)'), - n = -0.089, - Ea = (-374.151, 'J/mol'), + A = (29.41, 'cm^3/(mol*s)'), + n = 3.184, + Ea = (5.529, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", + rank = 5, longDesc = u""" -Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K -Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. -LP-IR experiments from 295-600 K +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation """, ) entry( - index = 1245, - label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", - degeneracy = 3, + index = 254, + label = "C4H6 + H <=> H2 + C4H5-5", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.13e-13, 'cm^3/(molecule*s)'), - n = 0.7494, - Ea = (-374.151, 'J/mol'), + A = (8.501e+06, 'cm^3/(mol*s)'), + n = 2.027, + Ea = (4.069, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", + rank = 5, longDesc = u""" -Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K -Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. -LP-IR experiments from 295-600 K +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation """, ) entry( - index = 1246, - label = "Cl + H2O <=> HCl + OH", - degeneracy = 2, + index = 255, + label = "C3H4 + OH <=> H2O + C3H3-2", + degeneracy = 3.0, kinetics = Arrhenius( - A = (2.79e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (72086.5, 'J/mol'), + A = (12560, 'cm^3/(mol*s)'), + n = 2.794, + Ea = (0.153, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + H2O <=> HCl + OH""", + reference = Article( + authors = ["'Zador, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species -Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. -210-500 K +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, ) entry( - index = 1247, - label = "Cl + H2O2 <=> HCl + HO2_r3", - degeneracy = 2, + index = 256, + label = "C3H4-1 + OH <=> H2O + C3H3", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (8148.18, 'J/mol'), + A = (33830, 'cm^3/(mol*s)'), + n = 2.802, + Ea = (0.933, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", + reference = Article( + authors = ["'Zador, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens -Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 -260-430 K +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, ) entry( - index = 1248, - label = "Cl + H2 <=> HCl + H", - degeneracy = 2, + index = 257, + label = "C7H8 + OH <=> H2O + C7H7", + degeneracy = 3.0, kinetics = Arrhenius( - A = (4.59e-16, 'cm^3/(molecule*s)'), - n = 1.588, - Ea = (13984.9, 'J/mol'), + A = (130169, 'cm^3/(mol*s)'), + n = 2.28048, + Ea = (-572.972, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + H2 <=> HCl + H""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K -Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 -200-2950 K, from fit to experimental data +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1249, - label = "Cl + C5H10O2 <=> HCl + C5H9O2", - degeneracy = 3, + index = 258, + label = "C7H8-2 + OH <=> H2O + C7H7-2", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.24e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2500.16, 'J/mol'), + A = (277.731, 'cm^3/(mol*s)'), + n = 2.99789, + Ea = (1245.72, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -212-423 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1250, - label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", - degeneracy = 2, + index = 259, + label = "C7H8-3 + OH <=> H2O + C7H7-3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (3.32e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (1249.67, 'J/mol'), + A = (819.665, 'cm^3/(mol*s)'), + n = 3.09594, + Ea = (1507.71, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", - longDesc = -u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -212-423 K, experimental measurement + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1251, - label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", - degeneracy = 2, + index = 260, + label = "C7H8-4 + OH <=> H2O + C7H7-4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.05e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (1249.67, 'J/mol'), + A = (763.895, 'cm^3/(mol*s)'), + n = 3.10443, + Ea = (1688.65, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -212-423 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1252, - label = "Cl + C5H12-2 <=> HCl + C5H11", - degeneracy = 12, + index = 261, + label = "C7H8-3 + H <=> H2 + C7H7-3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (2.79e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3849.6, 'J/mol'), + A = (1.16e+06, 'cm^3/(mol*s)'), + n = 2.44202, + Ea = (9052.88, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1253, - label = "Cl + C3H4-1 <=> HCl + C3H3", - degeneracy = 4, + index = 262, + label = "C7H8-4 + H <=> H2 + C7H7-4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.40759e-16, 'cm^3/(molecule*s)'), - n = 2, - Ea = (4400.02, 'J/mol'), + A = (1.57e+06, 'cm^3/(mol*s)'), + n = 2.40693, + Ea = (9440.52, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K -Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 -292-850 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1254, - label = "Cl + C5H10 <=> HCl + C5H9", - degeneracy = 10, + index = 263, + label = "C7H8 + O_rad <=> HO + C7H7", + degeneracy = 3.0, kinetics = Arrhenius( - A = (4.87e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2419.51, 'J/mol'), + A = (0.00788, 'cm^3/(mol*s)'), + n = 4.29278, + Ea = (11250.7, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -The study of chlorine atom reactions in the gas phase -Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 -298-484 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1255, - label = "Cl + C4H8-8 <=> HCl + C4H7-6", - degeneracy = 8, + index = 264, + label = "C7H8-2 + O_rad <=> HO + C7H7-2", + degeneracy = 2.0, kinetics = Arrhenius( - A = (4.25e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3449.67, 'J/mol'), + A = (1.71418, 'cm^3/(mol*s)'), + n = 3.64569, + Ea = (21743.3, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1256, - label = "Cl + C4H8O2 <=> HCl + C4H7O2", - degeneracy = 8, + index = 265, + label = "C7H8-3 + O_rad <=> HO + C7H7-3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (2.27e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (300.152, 'J/mol'), + A = (3.02029, 'cm^3/(mol*s)'), + n = 3.64209, + Ea = (22208.2, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane -Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 -292-360 K, theoretical prediction matched to experiment +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1257, - label = "Cl + C6H12O2 <=> HCl + C6H11O2", - degeneracy = 3, + index = 266, + label = "C7H8-4 + O_rad <=> HO + C7H7-4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.32e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2930.02, 'J/mol'), + A = (3.79741, 'cm^3/(mol*s)'), + n = 3.6191, + Ea = (22697.5, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1258, - label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", - degeneracy = 2, + index = 267, + label = "C7H8 + CH3_p23 <=> CH4b + C7H7", + degeneracy = 3.0, kinetics = Arrhenius( - A = (3.32e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (1249.67, 'J/mol'), + A = (1.07e+06, 'cm^3/(mol*s)'), + n = 2.26764, + Ea = (4392.37, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1259, - label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", - degeneracy = 2, + index = 268, + label = "C7H8-2 + CH3_p23 <=> CH4b + C7H7-2", + degeneracy = 2.0, kinetics = Arrhenius( - A = (2.62e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2089.43, 'J/mol'), + A = (3.21e+07, 'cm^3/(mol*s)'), + n = 1.81483, + Ea = (14155.6, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1260, - label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", - degeneracy = 2, + index = 269, + label = "C7H8-3 + CH3_p23 <=> CH4b + C7H7-3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.66e-12, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3759.8, 'J/mol'), + A = (1.11e+08, 'cm^3/(mol*s)'), + n = 1.80464, + Ea = (14389, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1261, - label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", - degeneracy = 6, - kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", + index = 270, + label = "C7H8-4 + CH3_p23 <=> CH4b + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+08, 'cm^3/(mol*s)'), + n = 1.81188, + Ea = (14672.5, 'cal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K -Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 -200-500 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1262, - label = "Cl + C3H6 <=> HCl + C3H5", - degeneracy = 3, + index = 271, + label = "C7H8 + HO2_r3 <=> H2O2 + C7H7", + degeneracy = 3.0, kinetics = Arrhenius( - A = (4.9e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (748.302, 'J/mol'), + A = (2.55836, 'cm^3/(mol*s)'), + n = 3.80712, + Ea = (7395.74, 'cal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K -Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 -293-800 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1263, - label = "Cl + C6H12 <=> HCl + C6H11", - degeneracy = 12, - kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", + index = 272, + label = "C7H8-2 + HO2_r3 <=> H2O2 + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (91.4407, 'cm^3/(mol*s)'), + n = 3.28308, + Ea = (14233.3, 'cal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 -Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 -248-364 K, experimental measurement +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1264, - label = "Cl + C7H8 <=> HCl + C7H7", - degeneracy = 3, + index = 273, + label = "C7H8-3 + HO2_r3 <=> H2O2 + C7H7-3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.59e-12, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), + A = (197.267, 'cm^3/(mol*s)'), + n = 3.28482, + Ea = (14542.4, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1265, - label = "Cl + C7H8-2 <=> HCl + C7H7-2", - degeneracy = 2, + index = 274, + label = "C7H8-4 + HO2_r3 <=> H2O2 + C7H7-4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (6.88e-45, 'cm^3/(molecule*s)'), - n = 10.876, - Ea = (-22746.7, 'J/mol'), + A = (204.902, 'cm^3/(mol*s)'), + n = 3.30806, + Ea = (14723.9, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", + reference = Article( + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K +G4//B3LYP/6-31G(2df,p) """, ) entry( - index = 1266, - label = "Cl + C7H8-3 <=> HCl + C7H7-3", - degeneracy = 2, + index = 275, + label = "C6H6 + H <=> H2 + C6H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (4.98e-43, 'cm^3/(molecule*s)'), - n = 10.407, - Ea = (-20733.8, 'J/mol'), + A = (4.57e+08, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (14.839, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", + reference = Article( + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K +G3(MP2,CC)//B3LYP """, ) entry( - index = 1267, - label = "Cl + C7H8-4 <=> HCl + C7H7-4", - degeneracy = 1, + index = 276, + label = "C12H8 + H <=> H2 + C12H7", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.75e-27, 'cm^3/(molecule*s)'), - n = 5.626, - Ea = (-1163.19, 'J/mol'), + A = (3.27e+08, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (16.236, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", + reference = Article( + authors = ["'Violi, A.'", "'Truong, T. N.'", "'Sarofim, A. F.'"], + title = 'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', + journal = "'The Journal of Physical Chemistry A'", + volume = "'108 (22)'", + pages = """'4846-4852'""", + year = "'2004'", + ), + referenceType = "theory", + rank = 9, longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K +B3LYP structural and vibrational information with BH&HLYP corrected barrier """, ) entry( - index = 1268, - label = "Cl + iC4H10 <=> HCl + C4H9-3", - degeneracy = 9, + index = 277, + label = "C6H6 + OH <=> H2O + C6H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (1.94e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3429.72, 'J/mol'), + A = (3.88e-20, 'cm^3/(molecule*s)'), + n = 2.683, + Ea = (0.7333, 'kcal/mol'), T0 = (1, 'K'), ), + reference = Article( + authors = ["'Seta, T.'", "'Nakajima, M.'", "'Miyoshi, A.'"], + title = 'High-Temperature Reactions of OH Radicals with Benzene and Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (15)'", + pages = """'5081-5090'""", + year = "'2006'", + ), + referenceType = "theory", rank = 1, - shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +CBS-QB3 + Exp. """, ) entry( - index = 1269, - label = "Cl + iC4H10b <=> HCl + C4H9-4", - degeneracy = 1, + index = 278, + label = "C6H6 + CH3_p23 <=> CH4b + C6H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (2.82e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (79.8189, 'J/mol'), + A = (3.07e-21, 'cm^3/(molecule*s)'), + n = 2.88, + Ea = (13.332, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", + reference = Article( + authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], + title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = "'Chemical Physics Letters'", + volume = "'646'", + pages = """'102-109'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, ) entry( - index = 1270, - label = "Cl + C3H6-4 <=> HCl + C3H5-3", - degeneracy = 6, + index = 279, + label = "C6H6 + C2H5 <=> C2H6 + C6H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (8.97e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (17289.9, 'J/mol'), + A = (2.62e-22, 'cm^3/(molecule*s)'), + n = 3.11, + Ea = (18.66, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", + reference = Article( + authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], + title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = "'Chemical Physics Letters'", + volume = "'646'", + pages = """'102-109'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement +CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, ) entry( - index = 1271, - label = "Cl + C3H4 <=> HCl + C3H3-2", - degeneracy = 3, + index = 280, + label = "C10H8 + H <=> H2 + C10H7", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.41e-17, 'cm^3/(molecule*s)'), - n = 2, - Ea = (4159.73, 'J/mol'), + A = (3.91e+08, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (14.973, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", + reference = Article( + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K -Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 -292-850 K, experimental measurement +G3(MP2,CC)//B3LYP """, ) entry( - index = 1272, - label = "Cl + C2H4 <=> HCl + C2H3", - degeneracy = 4, + index = 281, + label = "C10H8-2 + H <=> H2 + C10H7-2", + degeneracy = 4.0, kinetics = Arrhenius( - A = (6.19e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (28269.2, 'J/mol'), + A = (4.04e+08, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (14.98, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", + reference = Article( + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction -Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 -500-800 K, experimental measurement +G3(MP2,CC)//B3LYP """, ) entry( - index = 1273, - label = "Cl + C6H6 <=> HCl + C6H5", - degeneracy = 6, + index = 282, + label = "C6H5 + H2 <=> C6H6 + H", + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (31600, 'J/mol'), + A = (16900, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (4.559, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", + reference = Article( + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 -Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 -296-922 K, experimental measurement +G3(MP2,CC)//B3LYP """, ) entry( - index = 1274, - label = "Cl + C8H10 <=> HCl + C8H9", - degeneracy = 2, + index = 283, + label = "C10H7 + H2 <=> C10H8 + H", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.06e-12, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), + A = (15800, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (4.107, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", + reference = Article( + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K, agrees well with 298 K experiments -A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene +G3(MP2,CC)//B3LYP """, ) entry( - index = 1275, - label = "Cl + C9H12 <=> HCl + C9H11", - degeneracy = 1, + index = 284, + label = "C10H7-2 + H2 <=> C10H8-2 + H", + degeneracy = 2.0, kinetics = Arrhenius( - A = (5.3e-13, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), + A = (18400, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (4.446, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", + reference = Article( + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K, agrees well with 298 K experiments -A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene +G3(MP2,CC)//B3LYP """, ) diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py index ed50e20925..c506c8a464 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Open" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -21,24 +22,34 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "1,3-butadiene_backbone", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} -4 *3 C u0 {3,D} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "C=C_1", - group= + group = """ -1 *1 C u0 +1 *1 C u0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "C=C_2", + group = +""" +1 *3 C u0 """, kinetics = None, ) @@ -46,11 +57,11 @@ entry( index = 3, label = "CdH2_1", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -58,11 +69,11 @@ entry( index = 4, label = "CdH(C)_1", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -70,11 +81,11 @@ entry( index = 5, label = "Cd(C)C_1", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -82,44 +93,34 @@ entry( index = 6, label = "CddC_1", - group = + group = """ -1 *1 Cdd u0 {2,D} -2 C u0 {1,D} +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( index = 7, - label = "C=C_2", - group= -""" -1 *3 C u0 -""", - kinetics = None, -) - -entry( - index = 8, label = "CdH2_2", - group = + group = """ -1 *3 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "CdH(C)_2", - group = + group = """ -1 *3 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -127,11 +128,11 @@ entry( index = 9, label = "Cd(C)C_2", - group = + group = """ -1 *3 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *3 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -139,10 +140,10 @@ entry( index = 10, label = "CddC_2", - group = + group = """ -1 *3 Cdd u0 {2,D} -2 C u0 {1,D} +1 *3 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) @@ -162,3 +163,110 @@ L2: CddC_2 """ ) + +forbidden( + label = "resonant_radical_1", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {5,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H u1 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_2", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} {5,S} +4 *3 C u0 {3,D} +5 R!H u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_3", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {5,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H ux {2,S} {6,D} +6 R!H ux {5,D} {7,S} +7 R!H u1 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_4", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} {5,S} +4 *3 C u0 {3,D} +5 R!H ux {3,S} {6,D} +6 R!H ux {5,D} {7,S} +7 R!H u1 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_5", + group = +""" +1 *1 C u0 {2,D} {5,[S,D]} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H u1 {1,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_6", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} {5,[S,D]} +5 R!H u1 {4,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py index 8e5e632fbe..c6f4fa5d13 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py @@ -5,4 +5,4 @@ shortDesc = u"2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene" longDesc = u""" -""" \ No newline at end of file +""" diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py index 0891e88a81..0b209fa5b8 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py @@ -7,14 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.99998e+11, 's^-1'), n=0.0559095, Ea=(122.413, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.99998e+11, 's^-1'), + n = 0.0559095, + Ea = (122.413, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py index 0e35fa95a7..6d6c9e3ebf 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py @@ -2,8 +2,7 @@ # encoding: utf-8 name = "Intra_5_membered_conjugated_C=C_C=C_addition/groups" -shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ - u"form a 5-membered conjugated cyclic singlet carbene" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) toform a 5-membered conjugated cyclic singlet carbene" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: @@ -15,6 +14,7 @@ reverse = "5_membered_cyclic_conjugated_singlet_carbene_scission" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*5'], ['CHANGE_BOND', '*2', -1, '*3'], @@ -22,187 +22,136 @@ ['CHANGE_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*4', -1, '*5'], ['GAIN_PAIR', '*5', '1'], - ]) boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "C=C=C-C=C", - group= + group = """ -1 *4 Cd u0 {2,S} {4,D} -2 *3 Cd u0 {1,S} {5,D} -3 *1 C u0 {4,D} -4 *5 Cdd u0 {1,D} {3,D} -5 *2 C u0 {2,D} +1 *4 Cd u0 {2,S} {4,D} +2 *3 Cd u0 {1,S} {5,D} +3 *1 C u0 {4,D} +4 *5 Cdd u0 {1,D} {3,D} +5 *2 C u0 {2,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "C=C=C_End", - group = + group = """ -1 *1 C u0 +1 *1 C u0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" +) +entry( + index = 2, + label = "C-C=C_End", + group = +""" +1 *2 C u0 """, + kinetics = None, ) entry( index = 3, label = "C=C=CdH2", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 4, label = "C=C=CdHC", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 5, label = "C=C=Cd(C)C", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 6, label = "C=C=CddC", - group = + group = """ -1 *1 Cdd u0 {2,D} -2 C u0 {1,D} +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 7, - label = "C-C=C_End", - group = -""" -1 *2 C u0 -""", - kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", -) - -entry( - index = 8, label = "C-C=CdH2", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 9, + index = 8, label = "C-C=CdHC", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 10, + index = 9, label = "C-C=Cd(C)C", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 11, + index = 10, label = "C-C=CddC", - group = + group = """ -1 *2 Cdd u0 {2,D} -2 C u0 {1,D} +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) tree( @@ -219,4 +168,5 @@ L2: C-C=Cd(C)C L2: C-C=CddC """ -) \ No newline at end of file +) + diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py index c207cc6ea5..da83752e75 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py @@ -2,11 +2,10 @@ # encoding: utf-8 name = "Intra_5_membered_conjugated_C=C_C=C_addition/rules" -shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ - u"form a 5-membered conjugated cyclic singlet carbene" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) toform a 5-membered conjugated cyclic singlet carbene" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799. -""" \ No newline at end of file +""" diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py index 04c8a2047e..456d4d45cf 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py @@ -7,15 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.16177e+12, 's^-1'), n=-0.0456701, Ea=(160.977, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.16177e+12, 's^-1'), + n = -0.0456701, + Ea = (160.977, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py index 869c21b4f2..6979e92f3d 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -2,8 +2,7 @@ # encoding: utf-8 name = "Intra_Diels_alder_monocyclic/groups" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ - u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" longDesc = u""" """ @@ -12,6 +11,7 @@ reverse = "Intra_Retro_Diels_alder_monocyclic" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -24,50 +24,50 @@ boundaryAtoms = ["*1", "*6"] entry( - index = 1, + index = 0, label = "1_3_5_unsaturated_hexane", - group="OR{linear_1_3_5_hexatriene, fulvene, linear_1_3_hexadien_5_yne}", + group = "OR{linear_1_3_5_hexatriene, fulvene, linear_1_3_hexadien_5_yne}", kinetics = None, ) entry( - index = 3, + index = 1, label = "linear_1_3_5_hexatriene", - group = + group = """ -1 *3 Cd u0 {2,S} {3,D} {10,S} -2 *2 Cd u0 {1,S} {4,D} {9,S} -3 *4 Cd u0 {1,D} {5,S} {11,S} -4 *1 C u0 {2,D} -5 *5 Cd u0 {3,S} {6,D} {12,S} -6 *6 C u0 {5,D} -9 R u0 {2,S} -10 R u0 {1,S} -11 R u0 {3,S} -12 R u0 {5,S} +1 *3 Cd u0 {2,S} {3,D} {8,S} +2 *2 Cd u0 {1,S} {4,D} {7,S} +3 *4 Cd u0 {1,D} {5,S} {9,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} {10,S} +6 *6 C u0 {5,D} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 R u0 {5,S} """, kinetics = None, ) entry( - index = 4, + index = 2, label = "fulvene", - group = + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,D} {6,S} -3 *4 Cd u0 {1,D} {5,S} -4 *1 C u0 {2,D} -5 *5 Cd u0 {3,S} {6,D} -6 *6 Cd u0 {5,D} {2,S} +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} {6,S} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 Cd u0 {2,S} {5,D} """, kinetics = None, ) entry( - index = 6, + index = 3, label = "linear_1_3_hexadien_5_yne", - group = + group = """ 1 *3 Cd u0 {2,S} {3,D} {8,S} 2 *2 Cd u0 {1,S} {4,D} {7,S} @@ -75,12 +75,12 @@ 4 *1 Cd u0 {2,D} {11,S} {12,S} 5 *5 Ct u0 {3,S} {6,T} 6 *6 Ct u0 p0 {5,T} {10,S} -7 R u0 {2,S} -8 R u0 {1,S} -9 R u0 {3,S} -10 R u0 {6,S} -11 R u0 {4,S} -12 R u0 {4,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 R u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} """, kinetics = None, ) @@ -94,3 +94,129 @@ """ ) +forbidden( + label = "delocalized_radical_chain_1", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} {7,S} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} +7 R!H u1 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "delocalized_radical_chain_2", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} {7,S} +7 R!H u1 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "delocalized_radical_chain_3", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} {7,S} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} +7 R!H u0 {4,S} {8,D} +8 R!H u0 {7,D} {9,S} +9 R!H u1 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "delocalized_radical_chain_4", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} {7,S} +7 R!H u0 {6,S} {8,D} +8 R!H u0 {7,D} {9,S} +9 R!H u1 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "styrene_like_molecule_direction_1", + group = +""" +1 *1 C u0 {2,[D,T]} +2 *2 C u0 {1,[D,T]} {3,S} +3 *3 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} +4 *4 C u0 {3,[D,T]} {5,S} +5 *5 C u0 {4,S} {6,[D,T]} +6 *6 C u0 {5,[D,T]} {7,[S,D,T,B]} +7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, +and the other two are on a side chain (like styrene). Atom labels written starting from chaing end. +""", +) + +forbidden( + label = "styrene_like_molecule_direction_2", + group = +""" +1 *6 C u0 {2,[D,T]} +2 *5 C u0 {1,[D,T]} {3,S} +3 *4 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} +4 *3 C u0 {3,[D,T]} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *1 C u0 {5,[D,T]} {7,[S,D,T,B]} +7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, +and the other two are on a side chain (like styrene). Atom labels written starting from ring end. +""", +) + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py index 63c446dd7e..b47f5a11a0 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py @@ -2,9 +2,7 @@ # encoding: utf-8 name = "Intra_Diels_alder_monocyclic/rules" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ - u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" longDesc = u""" """ - diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py index 5247a57236..50c7b40f59 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py @@ -7,14 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(3.18043e+12, 's^-1'), n=-0.303917, Ea=(156.176, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.18043e+12, 's^-1'), + n = -0.303917, + Ea = (156.176, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -23,11 +26,11 @@ ) entry( - index = 2, + index = 1, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.012e+13, 's^-1'), n=0.1, Ea=(41.203, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index b80e1c1586..ef96c7407c 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -11,6 +11,7 @@ reverse = "BiradFromMultipleBond" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*2', 1, '*4'], @@ -22,25 +23,25 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "Rn", - group = "OR{R3, R4, R5, R6, R7}", + group = "OR{R2radExo, R3, R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad", group = """ 1 *1 R!H u1 """, kinetics = None, - shortDesc = "The abstracting radical", + shortDesc = u"""The abstracting radical""", ) entry( - index = 3, + index = 2, label = "XH_Rrad", group = """ @@ -49,7 +50,20 @@ 3 *4 H u0 {2,S} """, kinetics = None, - shortDesc = "The site with a free hydrogen on an atom adjacent to a radical" + shortDesc = u"""The site with a free hydrogen on an atom adjacent to a radical""", +) + +entry( + index = 3, + label = "R2radExo", + group = +""" +1 *1 R!H u1 {2,[S,D,B]} +2 *2 R!H u0 {1,[S,D,B]} {3,S} {4,S} +3 *3 R!H u1 {2,S} +4 *4 H u0 {2,S} +""", + kinetics = None, ) entry( @@ -57,7 +71,8 @@ label = "R3", group = "OR{R3radExo}", kinetics = None, - longDesc = """ + longDesc = +u""" Aaron Vandeputte notes: It is assumed that the other radical site (#3) is not a member of the TS ring; we may eventually want to consider the possibility for the radical site being in the TS ring, which in certain cases, may give rise to multiple transition states for the same reaction; @@ -65,11 +80,11 @@ UPDATE: 2,5-pentdiyl radical to 1-pentene can only occur when radical site is included in ring, so maybe this is more important than I thought UPDATE2: I will consider possibility of Endo case, except for R3radEndo in which case the 2 rads are adjacent to each other, but I will assume the rate rules are the same as for the probably more typical exo case (2nd radical site not a part of ring) - """, +""", ) entry( - index = 6, + index = 5, label = "R3radExo", group = """ @@ -83,14 +98,14 @@ ) entry( - index = 7, + index = 6, label = "R4", group = "OR{R4radEndo, R4radExo}", kinetics = None, ) entry( - index = 8, + index = 7, label = "R4radEndo", group = """ @@ -104,7 +119,7 @@ ) entry( - index = 9, + index = 8, label = "R4radExo", group = """ @@ -119,14 +134,14 @@ ) entry( - index = 10, + index = 9, label = "R5", group = "OR{R5radEndo, R5radExo}", kinetics = None, ) entry( - index = 11, + index = 10, label = "R5radEndo", group = """ @@ -141,7 +156,7 @@ ) entry( - index = 12, + index = 11, label = "R5radExo", group = """ @@ -157,14 +172,14 @@ ) entry( - index = 13, + index = 12, label = "R6", group = "OR{R6radEndo, R6radExo}", kinetics = None, ) entry( - index = 14, + index = 13, label = "R6radEndo", group = """ @@ -180,7 +195,7 @@ ) entry( - index = 15, + index = 14, label = "R6radExo", group = """ @@ -197,14 +212,14 @@ ) entry( - index = 16, + index = 15, label = "R7", group = "OR{R7radEndo, R7radExo}", kinetics = None, ) entry( - index = 17, + index = 16, label = "R7radEndo", group = """ @@ -221,7 +236,7 @@ ) entry( - index = 18, + index = 17, label = "R7radExo", group = """ @@ -239,18 +254,18 @@ ) entry( - index = 19, + index = 18, label = "Y_rad_NDe", group = """ -1 *1 R!H u1 {2,S} +1 *1 R!H u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 19, label = "Y_rad_De", group = """ @@ -261,20 +276,20 @@ ) entry( - index = 21, + index = 20, label = "XH_Rrad_NDe", group = """ -1 *3 R!H u1 {2,S} {4,S} -2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} +1 *3 R!H u1 {2,S} {4,S} +2 *2 R!H u0 {1,S} {3,S} +3 *4 H u0 {2,S} 4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "XH_Rrad_De", group = """ @@ -289,6 +304,7 @@ tree( """ L1: Rn + L2: R2radExo L2: R3 L3: R3radExo L2: R4 @@ -392,33 +408,3 @@ """, ) -forbidden( - label = "Allylicrad1", - group = -""" -1 *1 R u1 {2,S} -2 R u0 {1,S} {3,D} -3 R u0 {2,D} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - - -forbidden( - label = "Allylicrad2", - group = -""" -+1 *3 R u1 {2,S} -+2 R u0 {1,S} {3,D} -+3 R u0 {2,D} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) diff --git a/input/kinetics/families/Intra_Disproportionation/rules.py b/input/kinetics/families/Intra_Disproportionation/rules.py index cc9f389c47..7a35d3e898 100644 --- a/input/kinetics/families/Intra_Disproportionation/rules.py +++ b/input/kinetics/families/Intra_Disproportionation/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1, increase barrier and decreased A""", ) @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -92,9 +92,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -113,9 +114,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -134,9 +136,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -155,9 +158,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -176,9 +180,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -197,9 +202,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -218,9 +224,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -239,9 +246,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -260,9 +268,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -281,12 +290,14 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 Resonanance corrections, 1 kcal/mol for C <-> Cd, 2 kcal/mol for Cd <-> Cd """, ) + diff --git a/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt index e69de29bb2..c1f737f498 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt @@ -0,0 +1,90 @@ +C10H10-4 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {6,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-2 +1 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {1,S} {4,D} {7,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-3 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Intra_Disproportionation/training/reactions.py index ac38c6f000..cb9d1feecd 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Intra_Disproportionation/training/reactions.py @@ -7,3 +7,29 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 0, + label = "C10H10 <=> C10H10-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.949e+11, 's^-1'), n=0.486, Ea=(5.464, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W8 <=> W10 +""", +) + +entry( + index = 1, + label = "C10H10-3 <=> C10H10-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.437e+08, 's^-1'), n=1.045, Ea=(15.153, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W14 <=> W17 +""", +) + diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index 79fc4d7bda..eba8023729 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open+H_Migration" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*4'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ @@ -39,7 +40,7 @@ ) entry( - index = 198, + index = 2, label = "radadd_intra", group = """ @@ -50,7 +51,7 @@ ) entry( - index = 4, + index = 3, label = "R4", group = """ @@ -64,7 +65,7 @@ ) entry( - index = 5, + index = 4, label = "R4_S", group = """ @@ -78,7 +79,7 @@ ) entry( - index = 8, + index = 5, label = "R4_D", group = """ @@ -92,7 +93,7 @@ ) entry( - index = 11, + index = 6, label = "R4_T", group = """ @@ -106,7 +107,7 @@ ) entry( - index = 14, + index = 7, label = "R4_B", group = """ @@ -120,14 +121,14 @@ ) entry( - index = 17, + index = 8, label = "R5", group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", kinetics = None, ) entry( - index = 18, + index = 9, label = "R5_SS", group = """ @@ -142,7 +143,7 @@ ) entry( - index = 20, + index = 10, label = "R5_SD", group = """ @@ -157,7 +158,7 @@ ) entry( - index = 23, + index = 11, label = "R5_DS", group = """ @@ -172,7 +173,7 @@ ) entry( - index = 26, + index = 12, label = "R5_ST", group = """ @@ -187,7 +188,7 @@ ) entry( - index = 29, + index = 13, label = "R5_TS", group = """ @@ -202,7 +203,7 @@ ) entry( - index = 32, + index = 14, label = "R5_SB", group = """ @@ -217,7 +218,7 @@ ) entry( - index = 35, + index = 15, label = "R5_BS", group = """ @@ -232,14 +233,14 @@ ) entry( - index = 38, + index = 16, label = "R6", group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", kinetics = None, ) entry( - index = 39, + index = 17, label = "R6_RSR", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 40, + index = 18, label = "R6_SSR", group = """ @@ -271,23 +272,7 @@ ) entry( - index = 41, - label = "R6_SSS", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,D} -7 *3 C u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 44, + index = 19, label = "R6_SSM", group = """ @@ -303,7 +288,23 @@ ) entry( - index = 47, + index = 20, + label = "R6_SSS", + group = +""" +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,D} +7 *3 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 21, label = "R6_DSR", group = """ @@ -319,7 +320,7 @@ ) entry( - index = 48, + index = 22, label = "R6_DSS", group = """ @@ -335,7 +336,7 @@ ) entry( - index = 51, + index = 23, label = "R6_DSM", group = """ @@ -351,7 +352,7 @@ ) entry( - index = 54, + index = 24, label = "R6_TSR", group = """ @@ -367,7 +368,7 @@ ) entry( - index = 55, + index = 25, label = "R6_TSS", group = """ @@ -383,7 +384,7 @@ ) entry( - index = 58, + index = 26, label = "R6_TSM", group = """ @@ -399,7 +400,7 @@ ) entry( - index = 61, + index = 27, label = "R6_BSR", group = """ @@ -415,7 +416,7 @@ ) entry( - index = 62, + index = 28, label = "R6_BSS", group = """ @@ -431,7 +432,7 @@ ) entry( - index = 65, + index = 29, label = "R6_BSM", group = """ @@ -447,7 +448,7 @@ ) entry( - index = 68, + index = 30, label = "R6_SMS", group = """ @@ -463,7 +464,7 @@ ) entry( - index = 71, + index = 31, label = "R6_SBB", group = """ @@ -479,7 +480,7 @@ ) entry( - index = 74, + index = 32, label = "R6_BBS", group = """ @@ -495,14 +496,14 @@ ) entry( - index = 77, + index = 33, label = "R7", group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", kinetics = None, ) entry( - index = 78, + index = 34, label = "R7_RSSR", group = """ @@ -519,7 +520,7 @@ ) entry( - index = 79, + index = 35, label = "R7_SSSR", group = """ @@ -536,7 +537,7 @@ ) entry( - index = 80, + index = 36, label = "R7_SSSS", group = """ @@ -553,7 +554,7 @@ ) entry( - index = 83, + index = 37, label = "R7_SSSM", group = """ @@ -570,7 +571,7 @@ ) entry( - index = 86, + index = 38, label = "R7_DSSR", group = """ @@ -587,7 +588,7 @@ ) entry( - index = 87, + index = 39, label = "R7_DSSS", group = """ @@ -604,7 +605,7 @@ ) entry( - index = 90, + index = 40, label = "R7_DSSM", group = """ @@ -621,7 +622,7 @@ ) entry( - index = 93, + index = 41, label = "R7_TSSR", group = """ @@ -638,7 +639,7 @@ ) entry( - index = 94, + index = 42, label = "R7_TSSS", group = """ @@ -655,7 +656,7 @@ ) entry( - index = 97, + index = 43, label = "R7_TSSM", group = """ @@ -672,7 +673,7 @@ ) entry( - index = 197, + index = 44, label = "R7_BSSR", group = """ @@ -689,7 +690,7 @@ ) entry( - index = 196, + index = 45, label = "R7_BSSS", group = """ @@ -706,7 +707,7 @@ ) entry( - index = 103, + index = 46, label = "R7_BSSM", group = """ @@ -723,7 +724,7 @@ ) entry( - index = 106, + index = 47, label = "R7_RSMS", group = """ @@ -740,7 +741,7 @@ ) entry( - index = 107, + index = 48, label = "R7_SSMS", group = """ @@ -757,7 +758,7 @@ ) entry( - index = 110, + index = 49, label = "R7_DSMS", group = """ @@ -774,7 +775,7 @@ ) entry( - index = 113, + index = 50, label = "R7_TSMS", group = """ @@ -791,7 +792,7 @@ ) entry( - index = 116, + index = 51, label = "R7_BSMS", group = """ @@ -808,7 +809,7 @@ ) entry( - index = 119, + index = 52, label = "R7_SMSR", group = """ @@ -825,7 +826,7 @@ ) entry( - index = 120, + index = 53, label = "R7_SMSS", group = """ @@ -842,7 +843,7 @@ ) entry( - index = 123, + index = 54, label = "R7_SMSM", group = """ @@ -859,7 +860,7 @@ ) entry( - index = 126, + index = 55, label = "R7_BBSR", group = """ @@ -876,7 +877,7 @@ ) entry( - index = 127, + index = 56, label = "R7_BBSS", group = """ @@ -893,7 +894,7 @@ ) entry( - index = 130, + index = 57, label = "R7_BBSM", group = """ @@ -910,7 +911,7 @@ ) entry( - index = 133, + index = 58, label = "R7_RSBB", group = """ @@ -927,7 +928,7 @@ ) entry( - index = 134, + index = 59, label = "R7_SSBB", group = """ @@ -944,7 +945,7 @@ ) entry( - index = 137, + index = 60, label = "R7_DSBB", group = """ @@ -961,7 +962,7 @@ ) entry( - index = 140, + index = 61, label = "R7_TSBB", group = """ @@ -978,7 +979,7 @@ ) entry( - index = 143, + index = 62, label = "R7_BSBB", group = """ @@ -995,7 +996,7 @@ ) entry( - index = 146, + index = 63, label = "R7_SBBS", group = """ @@ -1012,7 +1013,7 @@ ) entry( - index = 149, + index = 64, label = "doublebond_intra_2H", group = """ @@ -1025,21 +1026,21 @@ ) entry( - index = 150, - label = "doublebond_intra_2H_pri", + index = 65, + label = "doublebond_intra_2H_secDe", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 151, + index = 66, label = "doublebond_intra_2H_secNd", group = """ @@ -1053,109 +1054,109 @@ ) entry( - index = 152, - label = "doublebond_intra_2H_secDe", + index = 67, + label = "doublebond_intra_2H_pri", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 C u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 180, + index = 68, label = "radadd_intra_cs", group = """ 1 *1 Cs u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 181, - label = "radadd_intra_cs2H", + index = 69, + label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 182, - label = "radadd_intra_csHHNd", + index = 70, + label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 183, - label = "radadd_intra_csHHDe", + index = 71, + label = "radadd_intra_csDeDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 184, - label = "radadd_intra_csNdNd", + index = 72, + label = "radadd_intra_cs2H", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 185, - label = "radadd_intra_csNdDe", + index = 73, + label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 186, - label = "radadd_intra_csDeDe", + index = 74, + label = "radadd_intra_csHHDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 187, + index = 75, label = "radadd_intra_O", group = """ @@ -1166,7 +1167,7 @@ ) entry( - index = 188, + index = 76, label = "radadd_intra_Cb", group = """ @@ -1177,7 +1178,7 @@ ) entry( - index = 189, + index = 77, label = "radadd_intra_cdsingle", group = """ @@ -1189,7 +1190,7 @@ ) entry( - index = 193, + index = 78, label = "radadd_intra_cddouble", group = """ @@ -1201,7 +1202,7 @@ ) entry( - index = 194, + index = 79, label = "radadd_intra_CO", group = """ @@ -1213,7 +1214,7 @@ ) entry( - index = 195, + index = 80, label = "radadd_intra_Ct", group = """ @@ -1224,7 +1225,7 @@ ) entry( - index = 196, + index = 81, label = "radadd_intra_CS", group = """ diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index e24c8d13ca..7dbe6609c8 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open+H_Migration" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*4'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,36 +22,36 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 C u0 {2,[D,T]} -2 *3 [C,O,S2d] u0 px c0 {1,[D,T]} +1 *2 C u0 {2,[D,T]} +2 *3 [C,O,S2d] u0 c0 {1,[D,T]} """, kinetics = None, ) entry( - index = 198, + index = 2, label = "radadd_intra", group = """ 1 *1 R!H u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "R4", group = """ @@ -58,236 +59,220 @@ 2 *4 H u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R4_S", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 8, + index = 5, label = "R4_D", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 11, + index = 6, label = "R4_T", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 14, + index = 7, label = "R4_B", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 17, + index = 8, label = "R5", group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", kinetics = None, ) entry( - index = 18, + index = 9, label = "R5_SS", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 20, + index = 10, label = "R5_SD", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,D} -4 *6 R!H u0 {3,D} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,D} +4 *6 R!H u0 {3,D} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 23, + index = 11, label = "R5_DS", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 26, + index = 12, label = "R5_ST", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,S} {4,T} -4 *6 Ct u0 {3,T} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,S} {4,T} +4 *6 Ct u0 {3,T} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 29, + index = 13, label = "R5_TS", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 32, + index = 14, label = "R5_SB", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,S} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 35, + index = 15, label = "R5_BS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 38, + index = 16, label = "R6", group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", kinetics = None, ) entry( - index = 39, + index = 17, label = "R6_RSR", group = """ -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 40, + index = 18, label = "R6_SSR", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 41, - label = "R6_SSS", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 44, + index = 19, label = "R6_SSM", group = """ @@ -297,45 +282,61 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[S,D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[S,D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 47, + index = 20, + label = "R6_SSS", + group = +""" +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} +""", + kinetics = None, +) + +entry( + index = 21, label = "R6_DSR", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 48, + index = 22, label = "R6_DSS", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 51, + index = 23, label = "R6_DSM", group = """ @@ -345,45 +346,45 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 54, + index = 24, label = "R6_TSR", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 55, + index = 25, label = "R6_TSS", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 58, + index = 26, label = "R6_TSM", group = """ @@ -393,45 +394,45 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 61, + index = 27, label = "R6_BSR", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 62, + index = 28, label = "R6_BSS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 65, + index = 29, label = "R6_BSM", group = """ @@ -441,13 +442,13 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 68, + index = 30, label = "R6_SMS", group = """ @@ -457,103 +458,103 @@ 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *7 R!H u0 {4,S} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 71, + index = 31, label = "R6_SBB", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *7 Cb u0 {4,B} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,S} {4,B} +4 *6 Cbf u0 {3,B} {5,B} +5 *7 Cb u0 {4,B} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 74, + index = 32, label = "R6_BBS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cbf u0 {1,B} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 77, + index = 33, label = "R7", group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", kinetics = None, ) entry( - index = 78, + index = 34, label = "R7_RSSR", group = """ -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 79, + index = 35, label = "R7_SSSR", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 80, + index = 36, label = "R7_SSSS", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 83, + index = 37, label = "R7_SSSM", group = """ @@ -564,47 +565,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 86, + index = 38, label = "R7_DSSR", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 87, + index = 39, label = "R7_DSSS", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 90, + index = 40, label = "R7_DSSM", group = """ @@ -615,47 +616,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 93, + index = 41, label = "R7_TSSR", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 94, + index = 42, label = "R7_TSSS", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 97, + index = 43, label = "R7_TSSM", group = """ @@ -666,47 +667,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 197, + index = 44, label = "R7_BSSR", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 196, + index = 45, label = "R7_BSSS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 103, + index = 46, label = "R7_BSSM", group = """ @@ -717,13 +718,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 106, + index = 47, label = "R7_RSMS", group = """ @@ -734,13 +735,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 107, + index = 48, label = "R7_SSMS", group = """ @@ -751,13 +752,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 110, + index = 49, label = "R7_DSMS", group = """ @@ -768,13 +769,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 113, + index = 50, label = "R7_TSMS", group = """ @@ -785,13 +786,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 116, + index = 51, label = "R7_BSMS", group = """ @@ -802,13 +803,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 119, + index = 52, label = "R7_SMSR", group = """ @@ -819,13 +820,13 @@ 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} 6 *7 R!H u0 {5,[S,D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 120, + index = 53, label = "R7_SMSS", group = """ @@ -836,13 +837,13 @@ 5 *8 R!H u0 {4,S} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 123, + index = 54, label = "R7_SMSM", group = """ @@ -853,47 +854,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 126, + index = 55, label = "R7_BBSR", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cbf u0 {1,B} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 127, + index = 56, label = "R7_BBSS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cbf u0 {1,B} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 130, + index = 57, label = "R7_BBSM", group = """ @@ -904,131 +905,131 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 133, + index = 58, label = "R7_RSBB", group = """ -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 134, + index = 59, label = "R7_SSBB", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 137, + index = 60, label = "R7_DSBB", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 140, + index = 61, label = "R7_TSBB", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 143, + index = 62, label = "R7_BSBB", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 146, + index = 63, label = "R7_SBBS", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *8 Cb u0 {4,B} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,S} {4,B} +4 *6 Cbf u0 {3,B} {5,B} +5 *8 Cb u0 {4,B} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 196, + index = 64, label = "doublebond_intra", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} +2 *3 Cd u0 c0 {1,D} """, kinetics = None, ) entry( - index = 149, + index = 65, label = "doublebond_intra_2H", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -1036,26 +1037,26 @@ ) entry( - index = 150, - label = "doublebond_intra_2H_pri", + index = 66, + label = "doublebond_intra_2H_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 151, + index = 67, label = "doublebond_intra_2H_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -1064,44 +1065,44 @@ ) entry( - index = 152, - label = "doublebond_intra_2H_secDe", + index = 68, + label = "doublebond_intra_2H_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 172, + index = 69, label = "triplebond_intra", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} +2 *3 Ct u0 c0 {1,T} """, kinetics = None, ) entry( - index = 173, + index = 70, label = "triplebond_intra_H", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 176, + index = 71, label = "double_bond_intra", group = """ @@ -1112,43 +1113,43 @@ ) entry( - index = 177, - label = "double_bond_intra_H", + index = 72, + label = "double_bond_intra_De", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 p2 c0 {1,D} -3 H u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 p2 c0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 178, + index = 73, label = "double_bond_intra_Nd", group = """ 1 *2 CO u0 {2,D} {3,S} 2 *3 O2d u0 p2 c0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 179, - label = "double_bond_intra_De", + index = 74, + label = "double_bond_intra_H", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 p2 c0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 p2 c0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 200, + index = 75, label = "double_bond_intraS", group = """ @@ -1159,95 +1160,95 @@ ) entry( - index = 180, + index = 76, label = "radadd_intra_cs", group = """ 1 *1 Cs u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 181, - label = "radadd_intra_cs2H", + index = 77, + label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 182, - label = "radadd_intra_csHHNd", + index = 78, + label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 183, - label = "radadd_intra_csHHDe", + index = 79, + label = "radadd_intra_csDeDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 184, - label = "radadd_intra_csNdNd", + index = 80, + label = "radadd_intra_cs2H", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 185, - label = "radadd_intra_csNdDe", + index = 81, + label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 186, - label = "radadd_intra_csDeDe", + index = 82, + label = "radadd_intra_csHHDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 187, + index = 83, label = "radadd_intra_O", group = """ @@ -1258,18 +1259,18 @@ ) entry( - index = 188, + index = 84, label = "radadd_intra_Cb", group = """ 1 *1 Cb u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 189, + index = 85, label = "radadd_intra_cdsingle", group = """ @@ -1281,7 +1282,7 @@ ) entry( - index = 190, + index = 86, label = "radadd_intra_cdsingleH", group = """ @@ -1293,7 +1294,7 @@ ) entry( - index = 191, + index = 87, label = "radadd_intra_cdsingleNd", group = """ @@ -1305,7 +1306,7 @@ ) entry( - index = 192, + index = 88, label = "radadd_intra_cdsingleDe", group = """ @@ -1317,7 +1318,7 @@ ) entry( - index = 193, + index = 89, label = "radadd_intra_cddouble", group = """ @@ -1329,7 +1330,7 @@ ) entry( - index = 194, + index = 90, label = "radadd_intra_CO", group = """ @@ -1341,7 +1342,7 @@ ) entry( - index = 195, + index = 91, label = "radadd_intra_Ct", group = """ diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 10218b343d..50c2bc457a 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open_Endo_Cycli_Radical" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*2', -1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,25 +22,25 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R3, R4, R5, R6plus}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} -2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {1,[D,T]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N,S4d,S6d,S6dd] u0 {2,[D,T,B]} +2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} """, kinetics = None, ) entry( - index = 3, + index = 2, label = "radadd_intra", group = """ @@ -49,2636 +50,6542 @@ ) entry( - index = 4, + index = 3, label = "R3", group = """ -1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} -3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {2,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *2 R!H u0 {1,[S,D,T,B]} {3,[D,T,B]} +3 *3 R!H u0 c0 {2,[D,T,B]} """, kinetics = None, ) +entry( + index = 4, + label = "R3_cyclic", + group = "OR{Rn0cx_beta, Rn1cx_alpha}", + kinetics = None, +) + entry( index = 5, - label = "R3_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 Cd u0 {1,S} {3,D} -3 *3 [Cd,Cdd] u0 px c0 {2,D} -""", + label = "Rn0cx_beta", + group = "OR{Rn0c4_beta, Rn0c5_beta_short, Rn0c6_beta_short, Rn0c7_beta_short, Rn0c8_beta_short}", kinetics = None, ) entry( index = 6, - label = "R3_T", + label = "Rn0c4_beta", group = """ -1 *1 R!H u1 {2,S} -2 *2 Ct u0 {1,S} {3,T} -3 *3 Ct u0 px c0 {2,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 7, - label = "R3_CO", + label = "Rn0c5_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *2 CO u0 {1,S} {3,D} -3 *3 O2d u0 px c0 {2,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {5,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {3,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 8, - label = "R3_CS", + label = "Rn0c6_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *2 CS u0 {1,S} {3,D} -3 *3 S2d u0 p2 c0 {2,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {6,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 9, - label = "R4", + label = "Rn0c6_beta_short_SBSS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D]} +3 *1 R!H u1 r1 {2,[S,D]} {6,S} +4 R!H ux r1 {1,S} {5,S} +5 R!H ux r1 {4,S} {6,B} +6 R!H ux r1 {3,S} {5,B} """, kinetics = None, ) entry( index = 10, - label = "R4_S", + label = "Rn0c6_beta_short_SBSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,D} {4,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D]} +3 *1 R!H u1 r1 {2,[S,D]} {6,S} +4 R!H ux r1 {1,S} {5,S} +5 R!H ux r1 {4,S} {6,B} +6 R!H ux r1 {3,S} {5,B} """, kinetics = None, ) entry( index = 11, - label = "R4_S_D", + label = "Rn0c7_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {7,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 180, - label = "R4_Cs_RR_D", + index = 12, + label = "Rn0c7_beta_short_SDSDS", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {7,S} +4 R!H ux r1 {1,S} {5,D} +5 R!H ux r1 {4,D} {6,S} +6 R!H ux r1 {5,S} {7,D} +7 R!H ux r1 {3,S} {6,D} """, kinetics = None, ) entry( - index = 181, - label = "R4_Cs_HH_D", + index = 13, + label = "Rn0c7_beta_short_SDSDS_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 R!H u0 c0 r1 {2,D} {4,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {7,S} +4 R!H ux r1 {1,S} {5,D} +5 R!H ux r1 {4,D} {6,S} +6 R!H ux r1 {5,S} {7,D} +7 R!H ux r1 {3,S} {6,D} """, kinetics = None, ) entry( - index = 12, - label = "R4_S_T", + index = 14, + label = "Rn0c8_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {8,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 13, - label = "R4_S_CO", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 px c0 {3,D} -""", + index = 15, + label = "Rn1cx_alpha", + group = "OR{Rn1c3_alpha_short, Rn1c4_alpha_short, Rn1c5_alpha_short, Rn1c6_alpha_short, Rn1c7_alpha_short, Rn1c8_alpha_short}", kinetics = None, ) entry( - index = 170, - label = "R4_S_CS", + index = 16, + label = "Rn1c3_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 px c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {4,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} """, kinetics = None, ) entry( - index = 14, - label = "R4_D", + index = 17, + label = "Rn1c4_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {5,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, ) entry( - index = 15, - label = "R4_D_D", + index = 18, + label = "Rn1c5_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {6,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {2,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( - index = 16, - label = "R4_D_T", + index = 19, + label = "Rn1c6_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {2,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 17, - label = "R4_D_CO", + index = 20, + label = "Rn1c6ben_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 px c0 {3,D} +1 *3 C u0 c0 r1 {2,B} {4,B} +2 *2 C u0 r1 {1,B} {3,S} {7,B} +3 *1 R!H u1 {2,S} +4 C ux r1 {1,B} {5,B} +5 C ux r1 {4,B} {6,B} +6 C ux r1 {5,B} {7,B} +7 C ux r1 {2,B} {6,B} """, kinetics = None, ) entry( - index = 171, - label = "R4_D_CS", + index = 21, + label = "Rn1c7_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 px c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 18, - label = "R4_T", + index = 22, + label = "Rn1c8_alpha_short", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 19, - label = "R4_T_D", + index = 23, + label = "R3_linear", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +1 *1 R!H u1 {2,S} +2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} +3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {2,[D,T]} """, kinetics = None, ) entry( - index = 20, - label = "R4_T_T", + index = 24, + label = "R3_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +1 *1 R!H u1 {2,S} +2 *2 Cd u0 {1,S} {3,D} +3 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) entry( - index = 21, - label = "R4_T_CO", + index = 25, + label = "R3_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 px c0 {3,D} +1 *1 R!H u1 {2,S} +2 *2 Ct u0 {1,S} {3,T} +3 *3 Ct u0 c0 {2,T} """, kinetics = None, ) entry( - index = 172, - label = "R4_T_CS", + index = 26, + label = "R3_CO", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 px c0 {3,D} +1 *1 R!H u1 {2,S} +2 *2 CO u0 {1,S} {3,D} +3 *3 O2d u0 c0 {2,D} """, kinetics = None, ) entry( - index = 26, - label = "R5", + index = 27, + label = "R3_CS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *2 CS u0 {1,S} {3,D} +3 *3 S2d u0 p2 c0 {2,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -""", ) entry( - index = 27, - label = "R5_SS", + index = 28, + label = "R4", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *2 R!H u0 {2,[S,D,T,B]} {4,[D,T,B]} +4 *3 R!H u0 c0 {3,[D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -""", ) entry( - index = 28, - label = "R5_SS_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} -""", + index = 29, + label = "R4_cyclic", + group = "OR{Rn0cx_gamma, Rn1cx_beta, Rn2cx_alpha, Rn0c5_beta_long, Rn1c3_alpha_long}", kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 182, - label = "R5_CsCs_RR_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} -6 R u0 {2,S} -7 R u0 {2,S} -8 R u0 {3,S} -9 R u0 {3,S} -""", + index = 30, + label = "Rn0cx_gamma", + group = "OR{Rn0c6_gamma, Rn0c7_gamma_short, Rn0c8_gamma_short}", kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 183, - label = "R5_CsCs_RH_D", + index = 31, + label = "Rn0c6_gamma", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} -6 R u0 {2,S} -7 H u0 {2,S} -8 R u0 {3,S} -9 H u0 {3,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {4,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 184, - label = "R5_CsCs_HH_D", + index = 32, + label = "Rn0c7_gamma_short", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 29, - label = "R5_SS_T", + index = 33, + label = "Rn0c7_gamma_short_SSDS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {7,S} +5 R!H ux r1 {1,S} {6,D} +6 R!H ux r1 {5,D} {7,S} +7 R!H ux r1 {4,S} {6,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( - index = 30, - label = "R5_SS_CO", + index = 34, + label = "Rn0c7_gamma_short_SSDS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,D} {5,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {7,S} +5 R!H ux r1 {1,S} {6,D} +6 R!H ux r1 {5,D} {7,S} +7 R!H ux r1 {4,S} {6,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a C=O bond. -""", ) entry( - index = 327, - label = "R5_SS_CS", + index = 35, + label = "Rn0c8_gamma_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {8,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {4,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 28, - label = "Cs-R5_SS_CS", + index = 36, + label = "Rn1cx_beta", + group = "OR{Rn1c4_beta, Rn1c5_beta_short, Rn1c6_beta_short, Rn1c7_beta_short, Rn1c8_beta_short}", + kinetics = None, +) + +entry( + index = 37, + label = "Rn1c4_beta", group = """ -1 *1 Cs u1 {2,S} {6,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} -6 Cs u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} """, kinetics = None, ) entry( - index = 29, - label = "H2-R5_SS_CS", + index = 38, + label = "Rn1c5_beta_short", group = """ -1 *1 Cs u1 {2,S} {6,S} {7,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} -6 H u0 {1,S} -7 H u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( - index = 30, - label = "R5_SM", + index = 39, + label = "Rn1c6_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 31, - label = "R5_SD", + index = 40, + label = "Rn1c7_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -""", ) entry( - index = 32, - label = "R5_SD_D", + index = 41, + label = "Rn1c8_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 33, - label = "R5_SD_T", + index = 42, + label = "Rn2cx_alpha", + group = "OR{Rn2c3_alpha_short, Rn2c4_alpha_short, Rn2c5_alpha_short, Rn2c6_alpha_short, Rn2c7_alpha_short, Rn2c8_alpha_short}", + kinetics = None, +) + +entry( + index = 43, + label = "Rn2c3_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {5,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( - index = 34, - label = "R5_SD_CO", + index = 44, + label = "Rn2c4_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {6,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {2,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( - index = 35, - label = "R5_SD_CS", + index = 45, + label = "Rn2c5_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {2,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 39, - label = "R5_ST", + index = 46, + label = "Rn2c6_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -""", ) entry( - index = 40, - label = "R5_ST_D", + index = 47, + label = "Rn2c7_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 44, - label = "R5_ST_T", + index = 48, + label = "Rn2c8_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( - index = 45, - label = "R5_ST_CO", + index = 49, + label = "Rn0c5_beta_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( - index = 173, - label = "R5_ST_CS", + index = 50, + label = "Rn1c3_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} """, kinetics = None, ) entry( - index = 36, - label = "R5_MS", + index = 51, + label = "R4_linear", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 35, - label = "R5_DS", + index = 52, + label = "R4_S", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -""", ) entry( - index = 36, - label = "R5_DS_D", + index = 53, + label = "R4_S_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 37, - label = "R5_DS_T", + index = 54, + label = "R4_Cs_RR_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( - index = 38, - label = "R5_DS_CO", + index = 55, + label = "R4_Cs_HH_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( - index = 44, - label = "R5_DS_CS", + index = 56, + label = "R4_S_T", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 Ct u0 {2,S} {4,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 46, - label = "R5_TS", + index = 57, + label = "R4_S_CO", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -""", ) entry( - index = 47, - label = "R5_TS_D", + index = 58, + label = "R4_S_CS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 48, - label = "R5_TS_T", + index = 59, + label = "R4_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( - index = 49, - label = "R5_TS_CO", + index = 60, + label = "R4_D_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} -""", - kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a C=O bond. +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, + kinetics = None, ) entry( - index = 45, - label = "R5_MM", + index = 61, + label = "R4_D_T", group = """ -1 *1 [Cd,Cb] u1 {2,[D,B]} -2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} -3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Ct u0 {2,S} {4,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 46, - label = "R6plus", - group = "OR{R6, R7, R8, R9}", + index = 62, + label = "R4_D_CO", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} +""", kinetics = None, ) entry( - index = 59, - label = "R6", + index = 63, + label = "R4_D_CS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 63, - label = "R6_RSR", + index = 64, + label = "R4_T", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 61, - label = "R6_SSR", + index = 65, + label = "R4_T_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 62, - label = "R6_SSS", + index = 66, + label = "R4_T_T", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 Ct u0 {2,S} {4,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 63, - label = "R6_SSS_D", + index = 67, + label = "R4_T_CO", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 185, - label = "R6_CsCsCs_RR_D", + index = 68, + label = "R4_T_CS", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} -7 R u0 {2,S} -8 R u0 {2,S} -9 R u0 {3,S} -10 R u0 {3,S} -11 R u0 {4,S} -12 R u0 {4,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 186, - label = "R6_CsCsCs_RH_D", + index = 69, + label = "R5", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} -7 R u0 {2,S} -8 H u0 {2,S} -9 R u0 {3,S} -10 H u0 {3,S} -11 R u0 {4,S} -12 H u0 {4,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *2 R!H u0 {3,[S,D,T,B]} {5,[D,T,B]} +5 *3 R!H u0 c0 {4,[D,T,B]} """, kinetics = None, longDesc = u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). +The ring being formed has 5 atoms in. """, ) entry( - index = 187, - label = "R6_CsCsCs_HH_D", + index = 70, + label = "R5_cyclic", + group = "OR{Rn0cx_delta, Rn1cx_gamma, Rn2cx_beta, Rn3cx_alpha, Rn0c6_beta_long, Rn1c4_alpha_long, Rn0c7_gamma_long, Rn1c5_beta_long, Rn2c3_alpha_long}", + kinetics = None, +) + +entry( + index = 71, + label = "Rn0cx_delta", + group = "OR{Rn0c8_delta, Rn0c10_delta_short}", + kinetics = None, +) + +entry( + index = 72, + label = "Rn0c8_delta", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {4,S} -12 H u0 {4,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {8,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( - index = 64, - label = "R6_SSS_T", + index = 73, + label = "Rn0c10_delta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {10,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {5,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 65, - label = "R6_SSS_CO", + index = 74, + label = "Rn0c10_delta_short_SSDSDS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {10,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {6,D} {8,S} +8 R!H ux r1 {7,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {5,S} {9,S} """, kinetics = None, ) entry( - index = 66, - label = "R6_SSM", + index = 75, + label = "Rn0c10_delta_short_SSDSDS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {10,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {6,D} {8,S} +8 R!H ux r1 {7,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {5,S} {9,S} """, kinetics = None, ) entry( - index = 67, - label = "R6_SSM_D", + index = 76, + label = "Rn1cx_gamma", + group = "OR{Rn1c6_gamma, Rn1c7_gamma_short, Rn1c8_gamma_short}", + kinetics = None, +) + +entry( + index = 77, + label = "Rn1c6_gamma", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 68, - label = "R6_SSM_T", + index = 78, + label = "Rn1c7_gamma_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {8,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {4,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 69, - label = "R6_SSM_CO", + index = 79, + label = "Rn1c8_gamma_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {4,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 174, - label = "R6_SSM_CS", + index = 80, + label = "Rn2cx_beta", + group = "OR{Rn2c4_beta, Rn2c5_beta_short, Rn2c6_beta_short, Rn2c7_beta_short, Rn2c8_beta_short}", + kinetics = None, +) + +entry( + index = 81, + label = "Rn2c4_beta", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} """, kinetics = None, ) entry( - index = 58, - label = "R6_MSR", + index = 82, + label = "Rn2c5_beta_short", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 70, - label = "R6_DSR", + index = 83, + label = "Rn2c5_beta_short_SS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,S} {7,[S,D,T,B]} +4 *4 R!H ux {3,S} {5,S} +5 *1 R!H u1 r0 {4,S} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 71, - label = "R6_DSS", + index = 84, + label = "Rn2c6_beta_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 72, - label = "R6_DSS_D", + index = 85, + label = "Rn2c7_beta_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 73, - label = "R6_DSS_T", + index = 86, + label = "Rn2c8_beta_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {3,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 74, - label = "R6_DSS_CO", + index = 87, + label = "Rn3cx_alpha", + group = "OR{Rn3c3_alpha_short, Rn3c4_alpha_short, Rn3c5_alpha_short, Rn3c6_alpha_short, Rn3c7_alpha_short, Rn3c8_alpha_short}", + kinetics = None, +) + +entry( + index = 88, + label = "Rn3c3_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {6,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} """, kinetics = None, ) entry( - index = 75, - label = "R6_DSM", + index = 89, + label = "Rn3c4_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {2,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 76, - label = "R6_DSM_D", + index = 90, + label = "Rn3c5_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 77, - label = "R6_DSM_T", + index = 91, + label = "Rn3c6_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 78, - label = "R6_DSM_CO", + index = 92, + label = "Rn3c6ben_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} -""", - kinetics = None, -) - -entry( - index = 156, - label = "R6_DSM_CS", - group = -""" -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +1 *3 C u0 c0 r1 {2,B} {6,B} +2 *2 C u0 r1 {1,B} {3,[S,D,T,B]} {9,B} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 C ux r1 {1,B} {7,B} +7 C ux r1 {6,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {2,B} {8,B} """, kinetics = None, ) entry( - index = 79, - label = "R6_TSR", + index = 93, + label = "Rn3c6ben_alpha_short_MSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 C u0 c0 r1 {2,B} {6,B} +2 *2 C u0 r1 {1,B} {3,S} {9,B} +3 *5 R!H ux {2,S} {4,S} +4 *4 R!H ux r0 {3,S} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 C ux r1 {1,B} {7,B} +7 C ux r1 {6,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {2,B} {8,B} """, kinetics = None, ) entry( - index = 80, - label = "R6_TSS", + index = 94, + label = "Rn3c6ben_alpha_short_SDS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 C u0 c0 r1 {2,B} {6,B} +2 *2 C u0 r1 {1,B} {3,S} {9,B} +3 *5 R!H ux {2,S} {4,D} +4 *4 R!H ux r0 {3,D} {5,S} +5 *1 R!H u1 r0 {4,S} +6 C ux r1 {1,B} {7,B} +7 C ux r1 {6,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {2,B} {8,B} """, kinetics = None, ) entry( - index = 81, - label = "R6_TSS_D", + index = 95, + label = "Rn3c7_alpha_short", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 82, - label = "R6_TSS_T", + index = 96, + label = "Rn3c8_alpha_short", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {11,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {2,[S,D,T,B]} {10,[S,D,T,B]} """, kinetics = None, ) entry( - index = 83, - label = "R6_TSS_CO", + index = 97, + label = "Rn0c6_beta_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( - index = 157, - label = "R6_TSS_CS", + index = 98, + label = "Rn0c6_beta_long_SS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} """, kinetics = None, ) entry( - index = 84, - label = "R6_TSM", + index = 99, + label = "Rn0c6_beta_long_SS_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} """, kinetics = None, ) entry( - index = 85, - label = "R6_TSM_D", + index = 100, + label = "Rn0c6_beta_long_SS_D_HH", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} """, kinetics = None, ) entry( - index = 86, - label = "R6_TSM_T", + index = 101, + label = "2-hydro-naphthalene", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 Cd u0 c0 r1 {2,D} {6,S} +2 *2 Cd u0 r1 {1,D} {3,S} +3 *5 Cb ux r1 {2,S} {4,B} +4 *4 Cb ux r1 {3,B} {5,S} +5 *1 C u1 r1 {4,S} {6,S} +6 C ux r1 {1,S} {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} """, kinetics = None, ) entry( - index = 87, - label = "R6_TSM_CO", + index = 102, + label = "Rn0c6_beta_long_SS_D_RH", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} {7,S} {8,S} +7 R!H u0 {6,S} +8 H u0 {6,S} """, kinetics = None, ) entry( - index = 158, - label = "R6_TSM_CS", + index = 103, + label = "Rn0c6_beta_long_SS_D_RR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} {7,S} {8,S} +7 R!H u0 {6,S} +8 R!H u0 {6,S} """, kinetics = None, ) entry( - index = 97, - label = "R6_SMS", + index = 104, + label = "Rn1c4_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} """, kinetics = None, ) entry( - index = 98, - label = "R6_SMS_D", + index = 105, + label = "Rn0c7_gamma_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {5,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 99, - label = "R6_SMS_T", + index = 106, + label = "Rn0c7_gamma_long_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,S} +7 R!H ux r1 {5,S} {6,S} """, kinetics = None, ) entry( - index = 100, - label = "R6_SMS_CO", + index = 107, + label = "Rn0c7_gamma_long_SSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,S} +7 R!H ux r1 {5,S} {6,S} """, kinetics = None, ) entry( - index = 81, - label = "R6_SMM", + index = 108, + label = "Rn0c7_gamma_long_SDS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d] u0 px c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {5,S} {6,D} """, kinetics = None, ) entry( index = 109, - label = "R7", + label = "Rn0c7_gamma_long_SDS_D", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {5,S} {6,D} """, kinetics = None, ) entry( index = 110, - label = "R8", + label = "Rn1c5_beta_long", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {7,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 111, - label = "R9", + label = "Rn2c3_alpha_long", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 112, - label = "R9_SSSSSD", + label = "R5_linear", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +""", ) entry( index = 113, - label = "R9_SDSSSD", + label = "R5_cyc5_beta", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *1 R!H u1 r1 {2,[S,D,T,B]} {6,[S,D,T,B]} +2 *4 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D]} {7,[S,D,T,B]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +""", ) entry( index = 114, - label = "doublebond_intra", + label = "R5_SS", group = """ -1 *2 Cd u0 {2,D} -2 *3 [Cd,Cdd] u0 px c0 {1,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = u""" -Note that nodes below this currently do not match allenic type Cdd atoms for *3, -so this is the most specific group that will match such a molecule. +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. """, ) entry( index = 115, - label = "doublebond_intra_pri", + label = "R5_SS_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} -3 H u0 {1,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 116, - label = "doublebond_intra_pri_2H", + label = "R5_CsCs_RR_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +6 R u0 {2,S} +7 R u0 {2,S} +8 R u0 {3,S} +9 R u0 {3,S} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 117, - label = "doublebond_intra_pri_HNd", + label = "R5_CsCs_RH_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +6 R u0 {2,S} +7 H u0 {2,S} +8 R u0 {3,S} +9 H u0 {3,S} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 118, - label = "doublebond_intra_pri_HDe", + label = "R5_CsCs_HH_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 119, - label = "doublebond_intra_pri_HCd", + label = "R5_SS_T", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a triple bond (to another carbon). +""", ) entry( index = 120, - label = "doublebond_intra_pri_HCt", + label = "R5_SS_CO", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, -) - -entry( + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a C=O bond. +""", +) + +entry( index = 121, - label = "doublebond_intra_pri_NdNd", + label = "R5_SS_CS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( index = 122, - label = "doublebond_intra_pri_NdDe", + label = "Cs-R5_SS_CS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 Cs u1 {2,S} {6,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +6 Cs u0 {1,S} """, kinetics = None, ) entry( index = 123, - label = "doublebond_intra_pri_NdCd", + label = "H2-R5_SS_CS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *1 Cs u1 {2,S} {6,S} {7,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +6 H u0 {1,S} +7 H u0 {1,S} """, kinetics = None, ) entry( index = 124, - label = "doublebond_intra_pri_NdCt", + label = "R5_SM", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( index = 125, - label = "doublebond_intra_pri_DeDe", + label = "R5_SD", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +""", ) entry( index = 126, - label = "doublebond_intra_secNd", + label = "R5_SD_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 127, - label = "doublebond_intra_secNd_2H", + label = "R5_SD_T", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", ) entry( index = 128, - label = "doublebond_intra_secNd_HNd", + label = "R5_SD_CO", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", ) entry( index = 129, - label = "doublebond_intra_secNd_HDe", + label = "R5_SD_CS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( index = 130, - label = "doublebond_intra_secNd_HCd", + label = "R5_ST", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +""", ) entry( index = 131, - label = "doublebond_intra_secNd_HCt", + label = "R5_ST_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 132, - label = "doublebond_intra_secNd_NdNd", + label = "R5_ST_T", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", ) entry( index = 133, - label = "doublebond_intra_secNd_NdDe", + label = "R5_ST_CO", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", ) entry( index = 134, - label = "doublebond_intra_secNd_NdCd", + label = "R5_ST_CS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( index = 135, - label = "doublebond_intra_secNd_NdCt", + label = "R5_SB", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( index = 136, - label = "doublebond_intra_secNd_DeDe", + label = "R5_MS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *5 R!H u0 {2,S} {4,[S,D]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( index = 137, - label = "doublebond_intra_secDe", + label = "R5_DS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 c0 {4,[D,T]} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +""", ) entry( index = 138, - label = "doublebond_intra_secDe_2H", + label = "R5_DS_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 139, - label = "doublebond_intra_secDe_HNd", + label = "R5_DS_T", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", ) entry( index = 140, - label = "doublebond_intra_secDe_HDe", + label = "R5_DS_CO", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, -) - -entry( - index = 141, - label = "doublebond_intra_secDe_HCd", + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", +) + +entry( + index = 141, + label = "R5_DS_CS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( index = 142, - label = "doublebond_intra_secDe_HCt", + label = "R5_TS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +""", ) entry( index = 143, - label = "doublebond_intra_secDe_NdNd", + label = "R5_TS_D", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", ) entry( index = 144, - label = "doublebond_intra_secDe_NdDe", + label = "R5_TS_T", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", ) entry( index = 145, - label = "doublebond_intra_secDe_NdCd", + label = "R5_TS_CO", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", ) entry( index = 146, - label = "doublebond_intra_secDe_NdCt", + label = "R5_BS", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *1 Cb u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 R!H u0 {2,S} {4,[S,D]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( index = 147, - label = "doublebond_intra_secDe_DeDe", + label = "R5_MM", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *1 [Cd,Cb] u1 {2,[D,B]} +2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} +3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( index = 148, - label = "triplebond_intra", - group = -""" -1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} -""", + label = "R6plus", + group = "OR{R6, R7, R8, R9, R10, R11, R12, R13}", kinetics = None, ) entry( - index = 135, - label = "triplebond_intra_H", + index = 149, + label = "R6", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} -3 H u0 {2,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,[D,T,B]} +6 *3 R!H u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 136, - label = "triplebond_intra_Nd", - group = -""" -1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} -3 [Cs,O,S] u0 {2,S} -""", + index = 150, + label = "R6_cyclic", + group = "OR{Rn0cx_epsilon, Rn1cx_delta, Rn2cx_gamma, Rn3cx_beta, Rn4cx_alpha, Rn0c7_beta_long, Rn1c5_alpha_long, Rn0c8_gamma_long, Rn1c6_beta_long, Rn2c4_alpha_long, Rn1c7_gamma_long, Rn2c5_beta_long, Rn3c3_alpha_long}", kinetics = None, ) entry( - index = 137, - label = "triplebond_intra_De", - group = -""" -1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", + index = 151, + label = "Rn0cx_epsilon", + group = "OR{Rn0c10_epsilon}", kinetics = None, ) entry( - index = 138, - label = "carbonyl_intra", + index = 152, + label = "Rn0c10_epsilon", group = """ -1 *2 CO u0 {2,D} -2 *3 O2d u0 px c0 {1,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {10,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {6,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 139, - label = "carbonyl_intra_H", + index = 153, + label = "Rn0c10_epsilon_SDSDS", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 px c0 {1,D} -3 H u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {10,S} +7 R!H ux r1 {1,S} {8,D} +8 R!H ux r1 {7,D} {9,S} +9 R!H ux r1 {8,S} {10,D} +10 R!H ux r1 {6,S} {9,D} """, kinetics = None, ) entry( - index = 140, - label = "carbonyl_intra_Nd", + index = 154, + label = "Rn0c10_epsilon_SDSDS_D", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 px c0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,D} {7,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {10,S} +7 R!H ux r1 {1,S} {8,D} +8 R!H ux r1 {7,D} {9,S} +9 R!H ux r1 {8,S} {10,D} +10 R!H ux r1 {6,S} {9,D} """, kinetics = None, ) entry( - index = 141, - label = "carbonyl_intra_De", - group = -""" -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 px c0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", + index = 155, + label = "Rn1cx_delta", + group = "OR{Rn1c8_delta}", kinetics = None, ) entry( - index = 142, - label = "thiyl_intra", + index = 156, + label = "Rn1c8_delta", group = """ -1 *2 CS u0 {2,D} -2 *3 S2d u0 px c0 {1,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {5,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 143, - label = "thiyl_intra_H", - group = -""" -1 *2 CS u0 {2,D} {3,S} -2 *3 S2d u0 px c0 {1,D} -3 H u0 {1,S} -""", + index = 157, + label = "Rn2cx_gamma", + group = "OR{Rn2c6_gamma, Rn2c7_gamma_short, Rn2c8_gamma_short}", kinetics = None, ) entry( - index = 144, - label = "thiyl_intra_Nd", + index = 158, + label = "Rn2c6_gamma", group = """ -1 *2 CS u0 {2,D} {3,S} -2 *3 S2d u0 px c0 {1,D} -3 [Cs,O,S] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {8,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {4,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 145, - label = "thiyl_intra_De", + index = 159, + label = "Rn2c7_gamma_short", group = """ -1 *2 CS u0 {2,D} {3,S} -2 *3 S2d u0 px c0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {4,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 146, - label = "radadd_intra_cs", + index = 160, + label = "Rn2c8_gamma_short", group = """ -1 *1 Cs u1 +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {10,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {4,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 147, - label = "radadd_intra_cs2H", - group = -""" -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", + index = 161, + label = "Rn3cx_beta", + group = "OR{Rn3c4_beta, Rn3c5_beta_short, Rn3c6_beta_short, Rn3c7_beta_short, Rn3c8_beta_short}", kinetics = None, ) entry( - index = 148, - label = "radadd_intra_csHNd", + index = 162, + label = "Rn3c4_beta", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} """, kinetics = None, ) entry( - index = 149, - label = "radadd_intra_csHDe", + index = 163, + label = "Rn3c5_beta_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( index = 164, - label = "radadd_intra_csHCd", + label = "Rn3c6_beta_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( index = 165, - label = "radadd_intra_csHCt", + label = "Rn3c7_beta_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Ct u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {3,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( index = 166, - label = "radadd_intra_csNdNd", + label = "Rn3c8_beta_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {11,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {3,[S,D,T,B]} {10,[S,D,T,B]} """, kinetics = None, ) entry( index = 167, - label = "radadd_intra_csNdDe", - group = -""" -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", + label = "Rn4cx_alpha", + group = "OR{Rn4c3_alpha_short, Rn4c4_alpha_short, Rn4c5_alpha_short, Rn4c6_alpha_short, Rn4c7_alpha_short, Rn4c8_alpha_short}", kinetics = None, ) entry( index = 168, - label = "radadd_intra_csNdCd", + label = "Rn4c3_alpha_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 Cd u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 169, - label = "radadd_intra_csNdCt", + label = "Rn4c4_alpha_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 Ct u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( index = 170, - label = "radadd_intra_csDeDe", + label = "Rn4c5_alpha_short", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 153, - label = "radadd_intra_O", + index = 171, + label = "Rn4c6_alpha_short", group = """ -1 *1 O u1 +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 154, - label = "radadd_intra_S", + index = 172, + label = "Rn4c6ben_alpha_short", group = """ -1 *1 S u1 +1 *3 C u0 c0 r1 {2,B} {7,B} +2 *2 C u0 r1 {1,B} {3,[S,D,T,B]} {10,B} +3 *5 C ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 C ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 C ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 C u1 r0 {5,[S,D,T,B]} +7 C ux r1 {1,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {8,B} {10,B} +10 C ux r1 {2,B} {9,B} """, kinetics = None, ) entry( - index = 155, - label = "radadd_intra_Cb", + index = 173, + label = "Rn4c6ben_alpha_short_SDSS", group = """ -1 *1 Cb u1 +1 *3 C u0 c0 r1 {2,B} {7,B} +2 *2 C u0 r1 {1,B} {3,S} {10,B} +3 *5 C ux {2,S} {4,S} +4 *6 C ux r0 {3,S} {5,D} +5 *4 C ux r0 {4,D} {6,S} +6 *1 C u1 r0 {5,S} +7 C ux r1 {1,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {8,B} {10,B} +10 C ux r1 {2,B} {9,B} """, kinetics = None, ) entry( - index = 156, - label = "radadd_intra_cdsingle", + index = 174, + label = "Rn4c6ben_alpha_short_DSDS", group = """ -1 *1 Cd u1 {2,S} -2 R u0 {1,S} +1 *3 C u0 c0 r1 {2,B} {7,B} +2 *2 C u0 r1 {1,B} {3,S} {10,B} +3 *5 C ux {2,S} {4,D} +4 *6 C ux r0 {3,D} {5,S} +5 *4 C ux r0 {4,S} {6,D} +6 *1 C u1 r0 {5,D} +7 C ux r1 {1,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {8,B} {10,B} +10 C ux r1 {2,B} {9,B} """, kinetics = None, ) entry( - index = 157, - label = "radadd_intra_cdsingleH", + index = 175, + label = "Rn4c7_alpha_short", group = """ -1 *1 Cd u1 {2,S} -2 H u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {11,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {2,[S,D,T,B]} {10,[S,D,T,B]} """, kinetics = None, ) entry( - index = 158, - label = "radadd_intra_cdsingleNd", + index = 176, + label = "Rn4c8_alpha_short", group = """ -1 *1 Cd u1 {2,S} -2 [Cs,O,S] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {12,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {2,[S,D,T,B]} {11,[S,D,T,B]} """, kinetics = None, ) entry( - index = 159, - label = "radadd_intra_cdsingleDe", + index = 177, + label = "Rn0c7_beta_long", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 160, - label = "radadd_intra_cddouble", + index = 178, + label = "Rn0c7_beta_long_SS", group = """ -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {7,S} +7 R!H ux r1 {1,S} {6,S} """, kinetics = None, ) entry( - index = 161, - label = "radadd_intra_CO", + index = 179, + label = "Rn0c7_beta_long_SS_D", group = """ -1 *1 CO u1 {2,D} -2 O u0 {1,D} +1 *3 R!H u0 c0 r1 {2,D} {7,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {7,S} +7 R!H ux r1 {1,S} {6,S} """, kinetics = None, ) entry( - index = 162, - label = "radadd_intra_Ct", + index = 180, + label = "Rn1c5_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 Ct u0 {1,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} """, kinetics = None, ) -tree( -""" -L1: Rn +entry( + index = 181, + label = "Rn1c5_alpha_long_indene", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D]} +2 *2 R!H u0 r1 {1,[D,T]} {3,S} +3 *5 R!H ux r1 {2,S} {4,B} +4 *6 R!H ux r1 {3,B} {5,S} +5 *4 R!H ux r1 {1,[S,D]} {4,S} {6,[S,D]} +6 *1 R!H u1 {5,[S,D]} +""", + kinetics = None, +) + +entry( + index = 182, + label = "Rn0c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {8,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {6,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 183, + label = "Rn1c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {7,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 184, + label = "Rn2c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 185, + label = "Rn1c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 186, + label = "Rn2c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 187, + label = "Rn2c5_beta_long_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,S} {7,[S,D,T,B]} +5 *4 R!H ux {4,S} {6,S} +6 *1 R!H u1 r0 {5,S} +7 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 188, + label = "Rn3c3_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 189, + label = "R6_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D]} +5 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {4,[S,D]} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 190, + label = "R6_RSR", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 191, + label = "R6_SSR", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 192, + label = "R6_SSS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 193, + label = "R6_SSS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 194, + label = "R6_CsCsCs_RR_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} +4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 R u0 {2,S} +8 R u0 {2,S} +9 R u0 {3,S} +10 R u0 {3,S} +11 R u0 {4,S} +12 R u0 {4,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 6 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 195, + label = "R6_CsCsCs_RH_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} +4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 R u0 {2,S} +8 H u0 {2,S} +9 R u0 {3,S} +10 H u0 {3,S} +11 R u0 {4,S} +12 H u0 {4,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 6 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 196, + label = "R6_CsCsCs_HH_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} +4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {4,S} +12 H u0 {4,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 6 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 197, + label = "R6_SSS_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 198, + label = "R6_SSS_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 199, + label = "R6_SSM", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 200, + label = "R6_SSM_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 201, + label = "R6_SSM_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 202, + label = "R6_SSM_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 203, + label = "R6_SSM_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 204, + label = "R6_MSR", + group = +""" +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 205, + label = "R6_DSR", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 206, + label = "R6_DSS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 207, + label = "R6_DSS_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 208, + label = "R6_DSS_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 209, + label = "R6_DSS_CO", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 210, + label = "R6_DSM", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 211, + label = "R6_DSM_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 212, + label = "R6_DSB_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 213, + label = "R6_DSM_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 214, + label = "R6_DSB_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 215, + label = "R6_DSM_CO", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 216, + label = "R6_DSM_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 217, + label = "R6_TSR", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 218, + label = "R6_TSS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 219, + label = "R6_TSS_D", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 220, + label = "R6_TSS_T", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 221, + label = "R6_TSS_CO", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 222, + label = "R6_TSS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 223, + label = "R6_TSM", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 224, + label = "R6_TSM_D", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 225, + label = "R6_TSM_T", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 226, + label = "R6_TSM_CO", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 227, + label = "R6_TSM_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 228, + label = "R6_MSR_D", + group = +""" +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,D} +4 *5 R!H u0 {3,D} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 229, + label = "R6_SMS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {4,[S,D]} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 230, + label = "R6_SMS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 231, + label = "R6_SMS(M)S_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} {7,[D,T,B]} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 R!H u0 {4,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 232, + label = "R6_SDS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 233, + label = "R6_SBS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,B} +3 *6 [Cd,Ct,Cb] u0 {2,B} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 234, + label = "R6_SMS_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 235, + label = "R6_SMS_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 236, + label = "R6_SMM", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 237, + label = "R7", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,[D,T,B]} +7 *3 R!H u0 c0 {6,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 238, + label = "R7_cyclic", + group = "OR{Rn2cx_delta, Rn3cx_gamma, Rn4cx_beta, Rn5cx_alpha, Rn0c8_beta_long, Rn1c6_alpha_long, Rn1c7_beta_long, Rn2c5_alpha_long, Rn0c10_delta_long, Rn1c8_gamma_long, Rn2c6_beta_long, Rn3c4_alpha_long, Rn2c7_gamma_long, Rn3c5_beta_long, Rn4c3_alpha_long}", + kinetics = None, +) + +entry( + index = 239, + label = "Rn2cx_delta", + group = "OR{Rn2c8_delta}", + kinetics = None, +) + +entry( + index = 240, + label = "Rn2c8_delta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {5,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 241, + label = "Rn3cx_gamma", + group = "OR{Rn3c6_gamma, Rn3c7_gamma_short, Rn3c8_gamma_short}", + kinetics = None, +) + +entry( + index = 242, + label = "Rn3c6_gamma", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {4,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 243, + label = "Rn3c7_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {10,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {4,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 244, + label = "Rn3c8_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {11,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {4,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 245, + label = "Rn4cx_beta", + group = "OR{Rn4c4_beta, Rn4c5_beta_short, Rn4c6_beta_short, Rn4c7_beta_short, Rn4c8_beta_short}", + kinetics = None, +) + +entry( + index = 246, + label = "Rn4c4_beta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 247, + label = "Rn4c5_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 248, + label = "Rn4c6_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {3,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 249, + label = "Rn4c7_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {11,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {3,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 250, + label = "Rn4c8_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {12,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {3,[S,D,T,B]} {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 251, + label = "Rn5cx_alpha", + group = "OR{Rn5c3_alpha_short, Rn5c4_alpha_short, Rn5c5_alpha_short, Rn5c6_alpha_short, Rn5c7_alpha_short, Rn5c8_alpha_short}", + kinetics = None, +) + +entry( + index = 252, + label = "Rn5c3_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 253, + label = "Rn5c4_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 254, + label = "Rn5c5_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 255, + label = "Rn5c6_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {11,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {2,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 256, + label = "Rn5c7_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {12,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {2,[S,D,T,B]} {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 257, + label = "Rn5c8_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {13,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {11,[S,D,T,B]} {13,[S,D,T,B]} +13 R!H ux r1 {2,[S,D,T,B]} {12,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 258, + label = "Rn0c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 259, + label = "Rn1c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 260, + label = "Rn1c6_alpha_long_loop", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,S} +6 *4 R!H ux r1 {1,S} {5,S} {7,S} {10,S} +7 *1 R!H u1 r1 {6,S} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {6,S} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 261, + label = "Rn1c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} +7 *1 R!H u1 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 262, + label = "Rn2c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 263, + label = "Rn2c5_alpha_long_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,S} +6 *4 R!H ux {5,S} {7,S} +7 *1 R!H u1 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 264, + label = "Rn2c5_alpha_long_DS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,S} +6 *4 R!H ux {5,S} {7,D} +7 *1 R!H u1 r0 {6,D} +""", + kinetics = None, +) + +entry( + index = 265, + label = "Rn0c10_delta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {10,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 266, + label = "Rn0c10_delta_long_SSDS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {10,S} +8 R!H ux r1 {1,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {7,S} {9,S} +""", + kinetics = None, +) + +entry( + index = 267, + label = "Rn0c10_delta_long_SSDS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {8,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {10,S} +8 R!H ux r1 {1,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {7,S} {9,S} +""", + kinetics = None, +) + +entry( + index = 268, + label = "Rn1c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +7 *1 R!H u1 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 269, + label = "Rn2c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 270, + label = "Rn3c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 271, + label = "Rn2c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {5,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 272, + label = "Rn3c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {8,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 273, + label = "Rn4c3_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 274, + label = "R7_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +""", + kinetics = None, +) + +entry( + index = 275, + label = "R7_SDSD_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H ux {1,S} {3,D} +3 *6 R!H ux {2,D} {4,S} +4 *7 R!H ux {3,S} {5,D} +5 *5 R!H ux {4,D} {6,S} +6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,D} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,D} +""", + kinetics = None, +) + +entry( + index = 276, + label = "R8", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *2 R!H u0 {6,[S,D,T,B]} {8,[D,T,B]} +8 *3 R!H u0 c0 {7,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 277, + label = "R8_cyclic", + group = "OR{Rn1c7_alpha_long, Rn1c8_beta_long, Rn2c6_alpha_long, Rn2c7_beta_long, Rn3c5_alpha_long, Rn2c8_gamma_long, Rn3c6_beta_long, Rn4c4_alpha_long, Rn3c7_gamma_long, Rn4c5_beta_long, Rn5c3_alpha_long}", + kinetics = None, +) + +entry( + index = 278, + label = "Rn1c7_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 279, + label = "Rn1c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {9,[S,D,T,B]} +8 *1 R!H u1 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 280, + label = "Rn2c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 281, + label = "Rn2c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +7 *4 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 282, + label = "Rn3c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 283, + label = "Rn2c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]} +7 *4 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {6,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 284, + label = "Rn3c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +6 *6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 285, + label = "Rn4c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 286, + label = "Rn3c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} +6 *6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {5,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 287, + label = "Rn4c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *7 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 288, + label = "Rn5c3_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 289, + label = "R8_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} +8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} +""", + kinetics = None, +) + +entry( + index = 290, + label = "R9", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,[D,T,B]} +9 *3 R!H u0 c0 {8,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 291, + label = "R9_cyclic", + group = "OR{Rn1c8_alpha_long, Rn2c7_alpha_long, Rn2c8_beta_long, Rn3c6_alpha_long, Rn3c7_beta_long, Rn3c8_gamma_long, Rn4c5_alpha_long, Rn4c6_beta_long, Rn5c4_alpha_long}", + kinetics = None, +) + +entry( + index = 292, + label = "Rn1c8_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 293, + label = "Rn2c7_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 294, + label = "Rn2c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]} +8 *4 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 295, + label = "Rn3c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 296, + label = "Rn3c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]} +7 *6 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 297, + label = "Rn3c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {11,[S,D,T,B]} +7 *6 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {6,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 298, + label = "Rn4c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 299, + label = "Rn4c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} +6 *7 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 300, + label = "Rn5c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 301, + label = "R9_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +""", + kinetics = None, +) + +entry( + index = 302, + label = "R9_SSSSSD", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +""", + kinetics = None, +) + +entry( + index = 303, + label = "R9_SDSSSD", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +""", + kinetics = None, +) + +entry( + index = 304, + label = "R10", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *5 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *2 R!H u0 {8,[S,D,T,B]} {10,[D,T,B]} +10 *3 R!H u0 c0 {9,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 305, + label = "R10_cyclic", + group = "OR{Rn2c8_alpha_long, Rn3c7_alpha_long, Rn3c8_beta_long, Rn4c6_alpha_long, Rn4c7_beta_long, Rn5c5_alpha_long}", + kinetics = None, +) + +entry( + index = 306, + label = "Rn2c8_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 307, + label = "Rn3c7_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 308, + label = "Rn3c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {11,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {11,[S,D,T,B]} +8 *6 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +11 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 309, + label = "Rn4c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 310, + label = "Rn4c6_alpha_long_SDSD", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,S} +6 *8 R!H ux r1 {1,S} {5,S} {7,D} +7 *7 R!H ux {6,D} {8,S} +8 *6 R!H ux r0 {7,S} {9,D} +9 *4 R!H ux r0 {8,D} {10,S} +10 *1 R!H u1 r0 {9,S} +""", + kinetics = None, +) + +entry( + index = 311, + label = "Rn4c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {11,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {11,[S,D,T,B]} +7 *7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +11 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 312, + label = "Rn5c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 313, + label = "R10_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *5 R!H ux {7,[S,D,T,B]} {9,S} +9 *2 [Cd,Ct,CO,N,CS] u0 {8,S} {10,[D,T]} +10 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {9,[D,T]} +""", + kinetics = None, +) + +entry( + index = 314, + label = "R11", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *5 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *2 R!H u0 {9,[S,D,T,B]} {11,[D,T,B]} +11 *3 R!H u0 c0 {10,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 315, + label = "R11_cyclic", + group = "OR{Rn3c8_alpha_long, Rn4c7_alpha_long, Rn4c8_beta_long, Rn5c6_alpha_long}", + kinetics = None, +) + +entry( + index = 316, + label = "Rn3c8_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *7 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 317, + label = "Rn4c7_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *7 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 318, + label = "Rn4c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {12,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {12,[S,D,T,B]} +8 *7 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} +12 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 319, + label = "Rn5c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *7 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 320, + label = "R11_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *5 R!H ux {8,[S,D,T,B]} {10,S} +10 *2 [Cd,Ct,CO,N,CS] u0 {9,S} {11,[D,T]} +11 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {10,[D,T]} +""", + kinetics = None, +) + +entry( + index = 321, + label = "R12", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *5 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *2 R!H u0 {10,[S,D,T,B]} {12,[D,T,B]} +12 *3 R!H u0 c0 {11,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 322, + label = "R12_cyclic", + group = "OR{Rn4c8_alpha_long, Rn5c7_alpha_long}", + kinetics = None, +) + +entry( + index = 323, + label = "Rn4c8_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *12 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *10 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *9 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *8 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *7 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *6 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *4 R!H ux r0 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *1 R!H u1 r0 {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 324, + label = "Rn5c7_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *12 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *10 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *9 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *7 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *6 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *4 R!H ux r0 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *1 R!H u1 r0 {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 325, + label = "R12_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *5 R!H ux {9,[S,D,T,B]} {11,S} +11 *2 [Cd,Ct,CO,N,CS] u0 {10,S} {12,[D,T]} +12 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {11,[D,T]} +""", + kinetics = None, +) + +entry( + index = 326, + label = "R13", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *13 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *5 R!H ux {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *2 R!H u0 {11,[S,D,T,B]} {13,[D,T,B]} +13 *3 R!H u0 c0 {12,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 327, + label = "R13_cyclic", + group = "OR{Rn5c8_alpha_long}", + kinetics = None, +) + +entry( + index = 328, + label = "Rn5c8_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *13 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *12 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *11 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *9 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *8 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *7 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *6 R!H ux r0 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *4 R!H ux r0 {11,[S,D,T,B]} {13,[S,D,T,B]} +13 *1 R!H u1 r0 {12,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 329, + label = "R13_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *13 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *5 R!H ux {10,[S,D,T,B]} {12,S} +12 *2 [Cd,Ct,CO,N,CS] u0 {11,S} {13,[D,T]} +13 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {12,[D,T]} +""", + kinetics = None, +) + +entry( + index = 330, + label = "doublebond_intra", + group = +""" +1 *2 [Cd,Cdd] u0 {2,D} +2 *3 [Cd,Cdd] u0 c0 {1,D} +""", + kinetics = None, + longDesc = +u""" +Note that nodes below this currently do not match allenic type Cdd atoms for *3, +so this is the most specific group that will match such a molecule. +""", +) + +entry( + index = 331, + label = "doublebond_intra_CdCdd", + group = +""" +1 *2 Cdd u0 {2,D} +2 *3 Cd u0 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 332, + label = "doublebond_intra_pri", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 333, + label = "doublebond_intra_pri_2H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 334, + label = "doublebond_intra_pri_HNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 335, + label = "doublebond_intra_pri_HDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 336, + label = "doublebond_intra_pri_HCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 337, + label = "doublebond_intra_pri_HCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 338, + label = "doublebond_intra_pri_NdNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 339, + label = "doublebond_intra_pri_NdDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 340, + label = "doublebond_intra_pri_NdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 341, + label = "doublebond_intra_pri_NdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 342, + label = "doublebond_intra_pri_DeDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 343, + label = "doublebond_intra_secNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 344, + label = "doublebond_intra_secNd_2H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 345, + label = "doublebond_intra_secNd_HNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 346, + label = "doublebond_intra_secNd_HDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 347, + label = "doublebond_intra_secNd_HCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 348, + label = "doublebond_intra_secNd_HCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 349, + label = "doublebond_intra_secNd_NdNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 350, + label = "doublebond_intra_secNd_NdDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 351, + label = "doublebond_intra_secNd_NdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 352, + label = "doublebond_intra_secNd_NdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 353, + label = "doublebond_intra_secNd_DeDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 354, + label = "doublebond_intra_secDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 355, + label = "doublebond_intra_secDe_2H", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 356, + label = "doublebond_intra_secDe_HNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 357, + label = "doublebond_intra_secDe_HDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 358, + label = "doublebond_intra_secDe_HCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 359, + label = "doublebond_intra_secDe_HCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 360, + label = "doublebond_intra_secDe_NdNd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 361, + label = "doublebond_intra_secDe_NdDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 362, + label = "doublebond_intra_secDe_NdCd", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 363, + label = "doublebond_intra_secDe_NdCt", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {2,S} +5 Ct u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 364, + label = "doublebond_intra_secDe_DeDe", + group = +""" +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 365, + label = "triplebond_intra", + group = +""" +1 *2 Ct u0 {2,T} +2 *3 Ct u0 c0 {1,T} +""", + kinetics = None, +) + +entry( + index = 366, + label = "triplebond_intra_H", + group = +""" +1 *2 Ct u0 {2,T} +2 *3 Ct u0 c0 {1,T} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 367, + label = "triplebond_intra_Nd", + group = +""" +1 *2 Ct u0 {2,T} +2 *3 Ct u0 c0 {1,T} {3,S} +3 [Cs,O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 368, + label = "triplebond_intra_De", + group = +""" +1 *2 Ct u0 {2,T} +2 *3 Ct u0 c0 {1,T} {3,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 369, + label = "benzenebond_intra", + group = +""" +1 *2 [Cb,Cbf] u0 r1 {2,B} +2 *3 [Cb,Cbf] u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 370, + label = "benzenebond_intra_CbCb", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 371, + label = "benzenebond_intra_CbCbH", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 372, + label = "benzenebond_intra_CbCbf", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cbf u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 373, + label = "benzenebond_intra_CbfCb", + group = +""" +1 *2 Cbf u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 374, + label = "benzenebond_intra_CbfCbf", + group = +""" +1 *2 Cbf u0 r1 {2,B} +2 *3 Cbf u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 375, + label = "carbonyl_intra", + group = +""" +1 *2 CO u0 {2,D} +2 *3 O2d u0 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 376, + label = "carbonyl_intra_H", + group = +""" +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 c0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 377, + label = "carbonyl_intra_Nd", + group = +""" +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 c0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 378, + label = "carbonyl_intra_De", + group = +""" +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 c0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 379, + label = "thiyl_intra", + group = +""" +1 *2 CS u0 {2,D} +2 *3 S2d u0 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 380, + label = "thiyl_intra_H", + group = +""" +1 *2 CS u0 {2,D} {3,S} +2 *3 S2d u0 c0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 381, + label = "thiyl_intra_Nd", + group = +""" +1 *2 CS u0 {2,D} {3,S} +2 *3 S2d u0 c0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 382, + label = "thiyl_intra_De", + group = +""" +1 *2 CS u0 {2,D} {3,S} +2 *3 S2d u0 c0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 383, + label = "radadd_intra_cs", + group = +""" +1 *1 Cs u1 +""", + kinetics = None, +) + +entry( + index = 384, + label = "radadd_intra_cs2H", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 385, + label = "radadd_intra_csHNd", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 386, + label = "radadd_intra_csHDe", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 387, + label = "radadd_intra_csHCd", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 388, + label = "radadd_intra_csH(CdCdCd)", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 389, + label = "radadd_intra_csHCt", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 390, + label = "radadd_intra_csHCb", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 391, + label = "radadd_intra_csNdNd", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 392, + label = "radadd_intra_csNdDe", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 393, + label = "radadd_intra_csNdCd", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 394, + label = "radadd_intra_csNdCt", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 395, + label = "radadd_intra_csDeDe", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 396, + label = "radadd_intra_O", + group = +""" +1 *1 O u1 +""", + kinetics = None, +) + +entry( + index = 397, + label = "radadd_intra_S", + group = +""" +1 *1 S u1 +""", + kinetics = None, +) + +entry( + index = 398, + label = "radadd_intra_Cb", + group = +""" +1 *1 Cb u1 +""", + kinetics = None, +) + +entry( + index = 399, + label = "radadd_intra_cdsingle", + group = +""" +1 *1 Cd u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 400, + label = "radadd_intra_cdsingleH", + group = +""" +1 *1 Cd u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 401, + label = "radadd_intra_cdsingleNd", + group = +""" +1 *1 Cd u1 {2,S} +2 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 402, + label = "radadd_intra_cdsingleDe", + group = +""" +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 403, + label = "radadd_intra_cdsingleDe_cb", + group = +""" +1 *1 Cd u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "radadd_intra_cddouble", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 405, + label = "radadd_intra_CO", + group = +""" +1 *1 CO u1 {2,D} +2 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 406, + label = "radadd_intra_Ct", + group = +""" +1 *1 Ct u1 {2,T} +2 Ct u0 {1,T} +""", + kinetics = None, +) + +tree( +""" +L1: Rn L2: R3 - L3: R3_D - L3: R3_T - L3: R3_CO - L3: R3_CS + L3: R3_cyclic + L4: Rn0cx_beta + L5: Rn0c4_beta + L5: Rn0c5_beta_short + L5: Rn0c6_beta_short + L6: Rn0c6_beta_short_SBSS + L7: Rn0c6_beta_short_SBSS_D + L5: Rn0c7_beta_short + L6: Rn0c7_beta_short_SDSDS + L7: Rn0c7_beta_short_SDSDS_D + L5: Rn0c8_beta_short + L4: Rn1cx_alpha + L5: Rn1c3_alpha_short + L5: Rn1c4_alpha_short + L5: Rn1c5_alpha_short + L5: Rn1c6_alpha_short + L6: Rn1c6ben_alpha_short + L5: Rn1c7_alpha_short + L5: Rn1c8_alpha_short + L3: R3_linear + L4: R3_D + L4: R3_T + L4: R3_CO + L4: R3_CS L2: R4 - L3: R4_S - L4: R4_S_D - L5: R4_Cs_RR_D - L6: R4_Cs_HH_D - L4: R4_S_T - L4: R4_S_CO - L4: R4_S_CS - L3: R4_D - L4: R4_D_D - L4: R4_D_T - L4: R4_D_CO - L4: R4_D_CS - L3: R4_T - L4: R4_T_D - L4: R4_T_T - L4: R4_T_CO - L4: R4_T_CS + L3: R4_cyclic + L4: Rn0cx_gamma + L5: Rn0c6_gamma + L5: Rn0c7_gamma_short + L6: Rn0c7_gamma_short_SSDS + L7: Rn0c7_gamma_short_SSDS_D + L5: Rn0c8_gamma_short + L4: Rn1cx_beta + L5: Rn1c4_beta + L5: Rn1c5_beta_short + L5: Rn1c6_beta_short + L5: Rn1c7_beta_short + L5: Rn1c8_beta_short + L4: Rn2cx_alpha + L5: Rn2c3_alpha_short + L5: Rn2c4_alpha_short + L5: Rn2c5_alpha_short + L5: Rn2c6_alpha_short + L5: Rn2c7_alpha_short + L5: Rn2c8_alpha_short + L4: Rn0c5_beta_long + L4: Rn1c3_alpha_long + L3: R4_linear + L4: R4_S + L5: R4_S_D + L6: R4_Cs_RR_D + L7: R4_Cs_HH_D + L5: R4_S_T + L5: R4_S_CO + L5: R4_S_CS + L4: R4_D + L5: R4_D_D + L5: R4_D_T + L5: R4_D_CO + L5: R4_D_CS + L4: R4_T + L5: R4_T_D + L5: R4_T_T + L5: R4_T_CO + L5: R4_T_CS L2: R5 - L3: R5_SS - L4: R5_SS_D - L5: R5_CsCs_RR_D - L6: R5_CsCs_RH_D - L7: R5_CsCs_HH_D - L4: R5_SS_T - L4: R5_SS_CO - L4: R5_SS_CS - L5: Cs-R5_SS_CS - L5: H2-R5_SS_CS - L3: R5_SM - L4: R5_SD - L5: R5_SD_D - L5: R5_SD_T - L5: R5_SD_CO - L5: R5_SD_CS - L4: R5_ST - L5: R5_ST_D - L5: R5_ST_T - L5: R5_ST_CO - L5: R5_ST_CS - L3: R5_MS - L4: R5_DS - L5: R5_DS_D - L5: R5_DS_T - L5: R5_DS_CO - L5: R5_DS_CS - L4: R5_TS - L5: R5_TS_D - L5: R5_TS_T - L5: R5_TS_CO - L3: R5_MM + L3: R5_cyclic + L4: Rn0cx_delta + L5: Rn0c8_delta + L5: Rn0c10_delta_short + L6: Rn0c10_delta_short_SSDSDS + L7: Rn0c10_delta_short_SSDSDS_D + L4: Rn1cx_gamma + L5: Rn1c6_gamma + L5: Rn1c7_gamma_short + L5: Rn1c8_gamma_short + L4: Rn2cx_beta + L5: Rn2c4_beta + L5: Rn2c5_beta_short + L6: Rn2c5_beta_short_SS + L5: Rn2c6_beta_short + L5: Rn2c7_beta_short + L5: Rn2c8_beta_short + L4: Rn3cx_alpha + L5: Rn3c3_alpha_short + L5: Rn3c4_alpha_short + L5: Rn3c5_alpha_short + L5: Rn3c6_alpha_short + L6: Rn3c6ben_alpha_short + L7: Rn3c6ben_alpha_short_MSS + L7: Rn3c6ben_alpha_short_SDS + L5: Rn3c7_alpha_short + L5: Rn3c8_alpha_short + L4: Rn0c6_beta_long + L5: Rn0c6_beta_long_SS + L6: Rn0c6_beta_long_SS_D + L7: Rn0c6_beta_long_SS_D_HH + L8: 2-hydro-naphthalene + L7: Rn0c6_beta_long_SS_D_RH + L7: Rn0c6_beta_long_SS_D_RR + L4: Rn1c4_alpha_long + L4: Rn0c7_gamma_long + L5: Rn0c7_gamma_long_SSS + L6: Rn0c7_gamma_long_SSS_D + L5: Rn0c7_gamma_long_SDS + L6: Rn0c7_gamma_long_SDS_D + L4: Rn1c5_beta_long + L4: Rn2c3_alpha_long + L3: R5_linear + L4: R5_cyc5_beta + L4: R5_SS + L5: R5_SS_D + L6: R5_CsCs_RR_D + L7: R5_CsCs_RH_D + L8: R5_CsCs_HH_D + L5: R5_SS_T + L5: R5_SS_CO + L5: R5_SS_CS + L6: Cs-R5_SS_CS + L6: H2-R5_SS_CS + L4: R5_SM + L5: R5_SD + L6: R5_SD_D + L6: R5_SD_T + L6: R5_SD_CO + L6: R5_SD_CS + L5: R5_ST + L6: R5_ST_D + L6: R5_ST_T + L6: R5_ST_CO + L6: R5_ST_CS + L5: R5_SB + L4: R5_MS + L5: R5_DS + L6: R5_DS_D + L6: R5_DS_T + L6: R5_DS_CO + L6: R5_DS_CS + L5: R5_TS + L6: R5_TS_D + L6: R5_TS_T + L6: R5_TS_CO + L5: R5_BS + L4: R5_MM L2: R6plus L3: R6 - L4: R6_RSR - L5: R6_SSR - L6: R6_SSS - L7: R6_SSS_D - L8: R6_CsCsCs_RR_D - L9: R6_CsCsCs_RH_D - L10: R6_CsCsCs_HH_D - L7: R6_SSS_T - L7: R6_SSS_CO - L6: R6_SSM - L7: R6_SSM_D - L7: R6_SSM_T - L7: R6_SSM_CO - L7: R6_SSM_CS - L5: R6_MSR - L6: R6_DSR - L7: R6_DSS - L8: R6_DSS_D - L8: R6_DSS_T - L8: R6_DSS_CO - L7: R6_DSM - L8: R6_DSM_D - L8: R6_DSM_T - L8: R6_DSM_CO - L8: R6_DSM_CS - L6: R6_TSR - L7: R6_TSS - L8: R6_TSS_D - L8: R6_TSS_T - L8: R6_TSS_CO - L8: R6_TSS_CS - L7: R6_TSM - L8: R6_TSM_D - L8: R6_TSM_T - L8: R6_TSM_CO - L8: R6_TSM_CS - L4: R6_SMS - L5: R6_SMS_D - L5: R6_SMS_T - L5: R6_SMS_CO - L4: R6_SMM + L4: R6_cyclic + L5: Rn0cx_epsilon + L6: Rn0c10_epsilon + L7: Rn0c10_epsilon_SDSDS + L8: Rn0c10_epsilon_SDSDS_D + L5: Rn1cx_delta + L6: Rn1c8_delta + L5: Rn2cx_gamma + L6: Rn2c6_gamma + L6: Rn2c7_gamma_short + L6: Rn2c8_gamma_short + L5: Rn3cx_beta + L6: Rn3c4_beta + L6: Rn3c5_beta_short + L6: Rn3c6_beta_short + L6: Rn3c7_beta_short + L6: Rn3c8_beta_short + L5: Rn4cx_alpha + L6: Rn4c3_alpha_short + L6: Rn4c4_alpha_short + L6: Rn4c5_alpha_short + L6: Rn4c6_alpha_short + L7: Rn4c6ben_alpha_short + L8: Rn4c6ben_alpha_short_SDSS + L8: Rn4c6ben_alpha_short_DSDS + L6: Rn4c7_alpha_short + L6: Rn4c8_alpha_short + L5: Rn0c7_beta_long + L6: Rn0c7_beta_long_SS + L7: Rn0c7_beta_long_SS_D + L5: Rn1c5_alpha_long + L6: Rn1c5_alpha_long_indene + L5: Rn0c8_gamma_long + L5: Rn1c6_beta_long + L5: Rn2c4_alpha_long + L5: Rn1c7_gamma_long + L5: Rn2c5_beta_long + L6: Rn2c5_beta_long_SS + L5: Rn3c3_alpha_long + L4: R6_linear + L5: R6_RSR + L6: R6_SSR + L7: R6_SSS + L8: R6_SSS_D + L9: R6_CsCsCs_RR_D + L10: R6_CsCsCs_RH_D + L11: R6_CsCsCs_HH_D + L8: R6_SSS_T + L8: R6_SSS_CO + L7: R6_SSM + L8: R6_SSM_D + L8: R6_SSM_T + L8: R6_SSM_CO + L8: R6_SSM_CS + L6: R6_MSR + L7: R6_DSR + L8: R6_DSS + L9: R6_DSS_D + L9: R6_DSS_T + L9: R6_DSS_CO + L8: R6_DSM + L9: R6_DSM_D + L10: R6_DSB_D + L9: R6_DSM_T + L10: R6_DSB_T + L9: R6_DSM_CO + L9: R6_DSM_CS + L7: R6_TSR + L8: R6_TSS + L9: R6_TSS_D + L9: R6_TSS_T + L9: R6_TSS_CO + L9: R6_TSS_CS + L8: R6_TSM + L9: R6_TSM_D + L9: R6_TSM_T + L9: R6_TSM_CO + L9: R6_TSM_CS + L7: R6_MSR_D + L5: R6_SMS + L6: R6_SMS_D + L7: R6_SMS(M)S_D + L7: R6_SDS_D + L7: R6_SBS_D + L6: R6_SMS_T + L6: R6_SMS_CO + L5: R6_SMM L3: R7 + L4: R7_cyclic + L5: Rn2cx_delta + L6: Rn2c8_delta + L5: Rn3cx_gamma + L6: Rn3c6_gamma + L6: Rn3c7_gamma_short + L6: Rn3c8_gamma_short + L5: Rn4cx_beta + L6: Rn4c4_beta + L6: Rn4c5_beta_short + L6: Rn4c6_beta_short + L6: Rn4c7_beta_short + L6: Rn4c8_beta_short + L5: Rn5cx_alpha + L6: Rn5c3_alpha_short + L6: Rn5c4_alpha_short + L6: Rn5c5_alpha_short + L6: Rn5c6_alpha_short + L6: Rn5c7_alpha_short + L6: Rn5c8_alpha_short + L5: Rn0c8_beta_long + L5: Rn1c6_alpha_long + L6: Rn1c6_alpha_long_loop + L5: Rn1c7_beta_long + L5: Rn2c5_alpha_long + L6: Rn2c5_alpha_long_SS + L6: Rn2c5_alpha_long_DS + L5: Rn0c10_delta_long + L6: Rn0c10_delta_long_SSDS + L7: Rn0c10_delta_long_SSDS_D + L5: Rn1c8_gamma_long + L5: Rn2c6_beta_long + L5: Rn3c4_alpha_long + L5: Rn2c7_gamma_long + L5: Rn3c5_beta_long + L5: Rn4c3_alpha_long + L4: R7_linear + L5: R7_SDSD_D L3: R8 + L4: R8_cyclic + L5: Rn1c7_alpha_long + L5: Rn1c8_beta_long + L5: Rn2c6_alpha_long + L5: Rn2c7_beta_long + L5: Rn3c5_alpha_long + L5: Rn2c8_gamma_long + L5: Rn3c6_beta_long + L5: Rn4c4_alpha_long + L5: Rn3c7_gamma_long + L5: Rn4c5_beta_long + L5: Rn5c3_alpha_long + L4: R8_linear L3: R9 - L4: R9_SSSSSD - L4: R9_SDSSSD + L4: R9_cyclic + L5: Rn1c8_alpha_long + L5: Rn2c7_alpha_long + L5: Rn2c8_beta_long + L5: Rn3c6_alpha_long + L5: Rn3c7_beta_long + L5: Rn3c8_gamma_long + L5: Rn4c5_alpha_long + L5: Rn4c6_beta_long + L5: Rn5c4_alpha_long + L4: R9_linear + L5: R9_SSSSSD + L5: R9_SDSSSD + L3: R10 + L4: R10_cyclic + L5: Rn2c8_alpha_long + L5: Rn3c7_alpha_long + L5: Rn3c8_beta_long + L5: Rn4c6_alpha_long + L6: Rn4c6_alpha_long_SDSD + L5: Rn4c7_beta_long + L5: Rn5c5_alpha_long + L4: R10_linear + L3: R11 + L4: R11_cyclic + L5: Rn3c8_alpha_long + L5: Rn4c7_alpha_long + L5: Rn4c8_beta_long + L5: Rn5c6_alpha_long + L4: R11_linear + L3: R12 + L4: R12_cyclic + L5: Rn4c8_alpha_long + L5: Rn5c7_alpha_long + L4: R12_linear + L3: R13 + L4: R13_cyclic + L5: Rn5c8_alpha_long + L4: R13_linear L1: multiplebond_intra L2: doublebond_intra + L3: doublebond_intra_CdCdd L3: doublebond_intra_pri L4: doublebond_intra_pri_2H L4: doublebond_intra_pri_HNd @@ -2716,6 +6623,12 @@ L3: triplebond_intra_H L3: triplebond_intra_Nd L3: triplebond_intra_De + L2: benzenebond_intra + L3: benzenebond_intra_CbCb + L4: benzenebond_intra_CbCbH + L3: benzenebond_intra_CbCbf + L3: benzenebond_intra_CbfCb + L3: benzenebond_intra_CbfCbf L2: carbonyl_intra L3: carbonyl_intra_H L3: carbonyl_intra_Nd @@ -2730,7 +6643,9 @@ L3: radadd_intra_csHNd L3: radadd_intra_csHDe L4: radadd_intra_csHCd + L5: radadd_intra_csH(CdCdCd) L4: radadd_intra_csHCt + L4: radadd_intra_csHCb L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L4: radadd_intra_csNdCd @@ -2743,17 +6658,589 @@ L3: radadd_intra_cdsingleH L3: radadd_intra_cdsingleNd L3: radadd_intra_cdsingleDe + L4: radadd_intra_cdsingleDe_cb L2: radadd_intra_cddouble L2: radadd_intra_CO L2: radadd_intra_Ct """ ) +forbidden( + label = "1_naphthyl_7_add_res1", + group = +""" +1 C u0 {2,[D,B]} {3,[S,B]} {4,[S,B]} +2 C u0 {1,[D,B]} {5,[S,B]} {10,[S,B]} +3 C u0 {1,[S,B]} {6,[D,B]} +4 C u0 {1,[S,B]} {8,[D,B]} +5 C u0 {2,[S,B]} {7,[D,B]} +6 C u0 {3,[D,B]} {7,[S,B]} +7 *3 C u0 {5,[D,B]} {6,[S,B]} +8 C u0 {4,[D,B]} {9,[S,B]} +9 C u0 {8,[S,B]} {10,[D,B]} +10 *1 C u1 {2,[S,B]} {9,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a 1-naphthyl radical from attacking it's 7 site. Resonance form 1. +""", +) + +forbidden( + label = "1_naphthyl_7_add_res2", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 C u0 {1,S} {5,S} {10,D} +3 C u0 {1,S} {6,D} +4 C u0 {1,D} {8,S} +5 *2 C u0 {2,S} {7,D} +6 C u0 {3,D} {7,S} +7 *3 C u0 {5,D} {6,S} +8 C u0 {4,S} {9,D} +9 C u0 {8,D} {10,S} +10 *1 C u1 {2,D} {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a 1-naphthyl radical from attacking it's 7 site. Resonance form 2. +""", +) + +forbidden( + label = "1_naphthyl_7_add_res3", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 C u0 {1,S} {5,S} {10,D} +3 C u0 {1,S} {6,D} +4 C u0 {1,D} {8,S} +5 *1 C u1 {2,S} {7,D} +6 C u0 {3,D} {7,S} +7 C u0 {5,D} {6,S} +8 *2 C u0 {4,S} {9,D} +9 *3 C u0 {8,D} {10,S} +10 C u0 {2,D} {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a 1-naphthyl radical from attacking it's 7 site. Resonance form 3. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD1_res1", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {7,S} +4 *2 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,D} {8,S} +7 *3 C u0 p0 c0 {3,S} {4,D} +8 *1 C u1 p0 c0 {6,S} {9,S} +9 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 5-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD1_res2", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} +4 C u0 p0 c0 {2,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {4,S} +8 C u0 p0 c0 {6,D} {9,S} +9 *3 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 5-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD2_res1", + group = +""" +1 *2 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 C u0 p0 c0 {2,S} {7,D} +5 *3 C u0 p0 c0 {1,D} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 3-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD2_res2", + group = +""" +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *3 C u0 p0 c0 {1,D} {7,S} +4 C u0 p0 c0 {2,S} {7,D} +5 *1 C u1 p0 c0 {1,S} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 3-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD2_res3", + group = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 C u0 p0 c0 {2,S} {7,D} +5 *3 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,D} {9,S} +9 *2 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 3-membered ring tricyclic. +Resonance form 3. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD3_res1", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,D} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 *2 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,4, and 3-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD3_res2", + group = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 *2 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,D} {9,S} +9 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,4, and 3-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD3_res3", + group = +""" +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {4,S} {6,B} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,B} {9,B} +6 C u0 p0 c0 {2,B} {8,B} +7 *2 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,B} {9,B} +9 C u0 p0 c0 {5,B} {8,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,4, and 3-membered ring tricyclic. +Resonance form3. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD4_res1", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {7,S} +4 *2 C u0 p0 c0 {2,S} {7,D} +5 *1 C u1 p0 c0 {1,S} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 *3 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 4-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD4_res2", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} +4 C u0 p0 c0 {2,D} {7,S} +5 *3 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {4,S} +8 C u0 p0 c0 {6,D} {9,S} +9 *2 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 4-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD5_res1", + group = +""" +1 C u0 {2,S} {4,S} +2 C u0 {1,S} {3,S} {7,D} +3 C u0 {2,S} {5,S} {6,D} +4 *3 C u0 {1,S} {5,D} +5 *2 C u0 {3,S} {4,D} +6 C u0 {3,D} {8,S} +7 C u0 {2,D} {9,S} +8 C u0 {6,S} {9,D} +9 *1 C u1 {7,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from ring-closing to form a highly strained tricyclic. Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD5_res2", + group = +""" +1 C u0 {2,S} {4,S} +2 C u0 {1,S} {3,B} {7,B} +3 C u0 {2,B} {5,S} {6,B} +4 *3 C u0 {1,S} {5,D} +5 *2 C u0 {3,S} {4,D} +6 C u0 {3,B} {8,B} +7 C u0 {2,B} {9,B} +8 C u0 {6,B} {9,B} +9 *1 C u1 {7,B} {8,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from ring-closing to form a highly strained tricyclic. Resonance form 2. +""", +) + +forbidden( + label = "Rn0c6_beta_long_phenyl", + group = +""" +1 *1 C u1 {2,[D,B]} {6,[S,B]} +2 C u0 {1,[D,B]} {3,[S,B]} +3 *3 C u0 {2,[S,B]} {4,[D,B]} +4 *2 C u0 {3,[D,B]} {5,[S,B]} +5 C u0 {4,[S,B]} {6,[D,B]} +6 C u0 {1,[S,B]} {5,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a phenyl radical from doing a ring closure on itself to form a fused 3 and 5 membered ring. +""", +) + +forbidden( + label = "Rn0c6_beta_short_phenyl", + group = +""" +1 *1 C u1 {2,[S,B]} {6,[D,B]} +2 *2 C u0 {1,[S,B]} {3,[D,B]} +3 *3 C u0 {2,[D,B]} {4,[S,B]} +4 C u0 {3,[S,B]} {5,[D,B]} +5 C u0 {4,[D,B]} {6,[S,B]} +6 C u0 {1,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a phenyl radical from doing a ring closure on itself to form a fused 3 and 5 membered ring. +""", +) + +forbidden( + label = "Rn0c6_gamma_phenyl", + group = +""" +1 *1 C u1 {2,[D,B]} {6,[S,B]} +2 C u0 {1,[D,B]} {3,[S,B]} +3 *2 C u0 {2,[S,B]} {4,[D,B]} +4 *3 C u0 {3,[D,B]} {5,[S,B]} +5 C u0 {4,[S,B]} {6,[D,B]} +6 C u0 {1,[S,B]} {5,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a phenyl radical from doing a ring closure on itself to form a fused 4 and 4 membered ring. +""", +) + +forbidden( + label = "Rn1c6_beta_long_phenyl", + group = +""" +1 *1 C u1 {2,S} +2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} +3 C u0 {2,[D,B]} {6,[S,B]} +4 *2 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {6,[D,B]} {7,[S,B]} +6 C u0 {3,[S,B]} {5,[D,B]} +7 *3 C u0 {4,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 1 carbon away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn1c6_beta_short_phenyl", + group = +""" +1 *1 C u1 {2,S} +2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} +3 C u0 {2,[D,B]} {6,[S,B]} +4 *2 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {6,[D,B]} {7,[S,B]} +6 C u0 {3,[S,B]} {5,[D,B]} +7 *3 C u0 {4,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 1 carbon away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn1c6_gamma_phenyl", + group = +""" +1 *1 C u1 {2,S} +2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} +3 *5 C u0 {2,[D,B]} {6,[S,B]} +4 C u0 {2,[S,B]} {7,[D,B]} +5 *3 C u0 {6,[D,B]} {7,[S,B]} +6 *2 C u0 {3,[S,B]} {5,[D,B]} +7 C u0 {4,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 1 carbon away from a phenyl side group from adding to the para-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn2c6_beta_long_phenyl", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,T]} +2 *6 C u0 {1,S} {4,[S,B]} {5,[D,B]} +3 *1 C u1 {1,[S,D,T]} +4 *7 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {2,[D,B]} {8,[S,B]} +6 *2 C u0 {7,[S,B]} {8,[D,B]} +7 *5 C u0 {4,[D,B]} {6,[S,B]} +8 *3 C u0 {5,[S,B]} {6,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 2 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn2c6_beta_short_phenyl", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,T]} +2 *5 C u0 {1,S} {4,[D,B]} {5,[S,B]} +3 *1 C u1 {1,[S,D,T]} +4 C u0 {2,[D,B]} {7,[S,B]} +5 *2 C u0 {2,[S,B]} {8,[D,B]} +6 C u0 {7,[D,B]} {8,[S,B]} +7 C u0 {4,[S,B]} {6,[D,B]} +8 *3 C u0 {5,[D,B]} {6,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 2 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn2c6_gamma_phenyl", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,T]} +2 *6 C u0 {1,S} {4,[D,B]} {5,[S,B]} +3 *1 C u1 {1,[S,D,T]} +4 *5 C u0 {2,[D,B]} {7,[S,B]} +5 C u0 {2,[S,B]} {8,[D,B]} +6 *3 C u0 {7,[D,B]} {8,[S,B]} +7 *2 C u0 {4,[S,B]} {6,[D,B]} +8 C u0 {5,[D,B]} {6,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 2 carbons away from a phenyl side group from adding to the para-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn3c6_beta_long_phenyl", + group = +""" +1 *6 C u0 {2,S} {3,[S,D,T]} +2 *7 C u0 {1,S} {4,[S,B]} {5,[D,B]} +3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} +4 *8 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {2,[D,B]} {8,[S,B]} +6 *2 C u0 {7,[S,B]} {8,[D,B]} +7 *5 C u0 {4,[D,B]} {6,[S,B]} +8 *3 C u0 {5,[S,B]} {6,[D,B]} +9 *1 C u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 3 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn3c6_beta_short_phenyl", + group = +""" +1 *6 C u0 {2,S} {3,[S,D,T]} +2 *5 C u0 {1,S} {4,[D,B]} {5,[S,B]} +3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} +4 C u0 {2,[D,B]} {7,[S,B]} +5 *2 C u0 {2,[S,B]} {8,[D,B]} +6 C u0 {7,[D,B]} {8,[S,B]} +7 C u0 {4,[S,B]} {6,[D,B]} +8 *3 C u0 {5,[D,B]} {6,[S,B]} +9 *1 C u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 3 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn3c6_gamma_phenyl", + group = +""" +1 *6 C u0 {2,S} {3,[S,D,T]} +2 *7 C u0 {1,S} {4,[S,B]} {5,[D,B]} +3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} +4 C u0 {2,[S,B]} {7,[D,B]} +5 *5 C u0 {2,[D,B]} {8,[S,B]} +6 *3 C u0 {7,[S,B]} {8,[D,B]} +7 C u0 {4,[D,B]} {6,[S,B]} +8 *2 C u0 {5,[S,B]} {6,[D,B]} +9 *1 C u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 3 carbons away from a phenyl side group from adding to the para-position +because the TS would be far too strained. +""", +) + forbidden( label = "bond31", group = """ -1 *3 R!H u0 px c0 {2,[S,D]} +1 *3 R!H u0 c0 {2,[S,D]} 2 *1 R!H u1 {1,[S,D]} """, shortDesc = u"""""", @@ -2777,3 +7264,141 @@ """, ) +forbidden( + label = "product34_to_product57", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} +4 *3 C u0 p0 c0 {1,S} {6,D} +5 C u0 p0 c0 {2,S} {7,D} +6 *2 C u0 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {5,D} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid product34 in vinylCPD_H library from ring closing to form a fused 6, 3, and 3-membered ring tricyclic. +""", +) + +forbidden( + label = "product45_to_product56", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {4,D} +4 *3 C u0 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid product45 in vinylCPD_H library from ring closing to form a fused 5, 4, and 3-membered ring tricyclic. +""", +) + +forbidden( + label = "s2_3_6_diene_0_2_self_ring_close_1_res_1", + group = +""" +1 *1 C u1 {2,S} {7,S} +2 C u0 {1,S} {3,[S,D]} {7,S} +3 C u0 {2,[S,D]} {4,S} +4 *3 C u0 {3,S} {5,D} +5 *2 C u0 {4,D} {6,S} +6 C u0 {5,S} {7,[S,D]} +7 C u0 {1,S} {2,S} {6,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_3_6_diene_0_2 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 3-member ring to one of the far corners of the 6. Resonance form 1. +""", +) + +forbidden( + label = "s2_3_6_diene_0_2_self_ring_close_1_res_2", + group = +""" +1 *3 C u0 {2,D} {7,S} +2 *2 C u0 {1,D} {3,S} {7,S} +3 C u0 {2,S} {4,D} +4 C u0 {3,D} {5,S} +5 *1 C u1 {4,S} {6,S} +6 C u0 {5,S} {7,S} +7 C u0 {1,S} {2,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_3_6_diene_0_2 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 3-member ring to one of the far corners of the 6. Resonance form 2. +""", +) + +forbidden( + label = "s2_4_5_diene_1_5_self_ring_close_res1", + group = +""" +1 *1 C u1 p0 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *3 C u0 p0 c0 {3,S} {5,D} +5 *2 C u0 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} +7 C u0 p0 c0 {1,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_4_5_diene_1_5 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 5-member ring to the corner of the 4. Resonance form 1. +""", +) + +forbidden( + label = "s2_4_5_diene_1_5_self_ring_close_res2", + group = +""" +1 *1 C u1 p0 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} +7 C u0 p0 c0 {1,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_4_5_diene_1_5 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 5-member ring to the corner of the 4. Resonance form 2. +""", +) + +forbidden( + label = "s2_4_5_diene_1_5_self_ring_close_res3", + group = +""" +1 *3 C u0 p0 c0 {2,D} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} +7 C u0 p0 c0 {1,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_4_5_diene_1_5 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 5-member ring to the corner of the 4. Resonance form 3. +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py index 25203d63f9..78df38b45f 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -45,7 +45,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -59,7 +59,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -73,7 +73,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -88,7 +88,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3, 1d-hr by CAC""", ) @@ -103,7 +103,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -118,7 +118,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""same reaction as above""", ) @@ -133,7 +133,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -148,7 +148,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -163,7 +163,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 821""", ) @@ -178,7 +178,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 822""", ) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index e9fa67cd07..a979d963d2 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -1,126 +1,4933 @@ +C10H11-42 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {6,S} {17,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {15,S} +4 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-40 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {15,S} +3 C u0 p0 c0 {2,S} {7,D} {14,S} +4 *5 C u0 p0 c0 {5,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {17,S} +6 *6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 *4 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {21,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-41 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {15,S} +3 C u0 p0 c0 {2,S} {6,D} {14,S} +4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {18,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 *4 C u0 p0 c0 {4,D} {9,S} {17,S} +8 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H9-36 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-37 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,S} {4,D} {11,S} +3 *5 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +3-methylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H9-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} +7 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C7H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {6,S} {7,S} {10,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-33 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-30 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *6 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {12,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {11,S} +5 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *1 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-31 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C10H9-28 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *3 C u0 p0 c0 {3,D} {10,S} {19,S} +10 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {9,S} + +C10H9-29 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 *3 C u0 p0 c0 {4,B} {10,B} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,D} {10,S} {18,S} +10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {3,S} + +C_CC(C)(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +CC(C)_CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {12,S} +2 C u0 p0 c0 {1,S} {7,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {1,D} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *4 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-20 +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {14,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 *2 C u0 p0 c0 {4,S} {7,D} {15,S} +4 *1 C u1 p0 c0 {3,S} {8,S} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {11,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {5,B} {9,B} +9 C u0 p0 c0 {6,B} {8,B} {10,S} +10 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {9,S} +3 *1 C u1 p0 c0 {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 *4 C u0 p0 c0 {3,B} {7,B} {10,S} +9 *5 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C_C(C)CCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H9-23 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {10,B} +2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 *2 C u0 p0 c0 {2,D} {7,S} {19,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *5 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {6,B} {10,B} {16,S} +9 *6 C u0 p0 c0 {7,D} {10,S} {17,S} +10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} + +C10H9-24 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {12,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {13,S} +5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {17,S} +8 *4 C u0 p0 c0 {4,B} {5,S} {9,B} +9 *1 C u0 p0 c0 {6,B} {8,B} {10,S} +10 *3 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-25 +multiplicity 2 +1 C u0 p0 c0 {6,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {14,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {18,S} +7 *2 C u1 p0 c0 {8,S} {10,S} {17,S} +8 *4 C u0 p0 c0 {4,B} {7,S} {9,B} +9 *1 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} + +C10H9-26 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {10,B} +2 C u0 p0 c0 {4,D} {11,S} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,D} {7,S} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *3 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,B} {10,B} {16,S} +9 *2 C u0 p0 c0 {7,D} {10,S} {17,S} +10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} + +C10H9-27 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {12,S} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 *4 C u0 p0 c0 {7,S} {8,D} {16,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {9,B} {15,S} +7 *2 C u1 p0 c0 {4,S} {10,S} {17,S} +8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-30 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,D} {12,S} +2 *6 C u0 p0 c0 {4,S} {6,D} {15,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {8,D} {16,S} +5 C u0 p0 c0 {1,D} {9,S} {13,S} +6 *5 C u0 p0 c0 {2,D} {9,S} {14,S} +7 C u0 p0 c0 {3,D} {10,S} {17,S} +8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C7H9-38 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *6 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C_CC(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +3,3-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + C6H9-3 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {2,S} {4,D} +1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H9-39 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H9-7 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-4 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 *4 C u0 p0 c0 {2,S} {4,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +3,3-dimethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +cyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C10H9-35 +multiplicity 2 +1 C u0 p0 c0 {4,D} {5,S} {15,S} +2 *5 C u0 p0 c0 {3,S} {7,D} {11,S} +3 *2 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,D} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +7 *6 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C_CCCCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H7-9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C10H9-34 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {5,S} {8,D} {14,S} +5 C u0 p0 c0 {4,S} {9,D} {15,S} +6 *1 C u1 p0 c0 {2,S} {10,S} {16,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C7H9-34 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} +7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C9H9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +3 C u0 p0 c0 {4,B} {7,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {8,B} {17,S} +6 *5 C u0 p0 c0 {2,D} {9,S} {12,S} +7 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 *2 C u0 p0 c0 {6,S} {7,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C_C(C)CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H11 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H9-49 +multiplicity 2 +1 C u0 p0 c0 {3,D} {8,S} {9,S} +2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-48 +multiplicity 2 +1 C u0 p0 c0 {3,D} {8,S} {9,S} +2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *6 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-43 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {5,S} {6,S} {12,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {7,S} +6 *3 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-42 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *5 C u0 p0 c0 {2,D} {5,S} {11,S} +4 *3 C u0 p0 c0 {5,D} {6,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-41 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-40 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {4,S} {10,S} +3 C u0 p0 c0 {2,D} {5,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-47 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *1 C u1 p0 c0 {7,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {12,S} +4 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +5 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-46 +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {8,S} +2 *2 C u1 p0 c0 {3,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-45 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {12,S} +4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-44 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {12,S} {13,S} +3 *1 C u1 p0 c0 {7,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {6,S} {16,S} +5 *2 C u0 p0 c0 {1,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 *4 C u0 p0 c0 {3,S} {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} + +C10H11-9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,D} {13,S} +2 *2 C u0 p0 c0 {5,D} {7,S} {14,S} +3 C u0 p0 c0 {4,D} {5,S} {17,S} +4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {16,S} +6 C u0 p0 c0 {1,D} {8,S} {11,S} +7 *5 C u0 p0 c0 {2,S} {9,D} {12,S} +8 *1 C u1 p0 c0 {6,S} {10,S} {18,S} +9 *6 C u0 p0 c0 {7,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {14,S} +3 *6 C u0 p0 c0 {5,S} {7,D} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {16,S} +5 *7 C u0 p0 c0 {3,S} {4,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {13,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-39 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} +4 C u0 p0 c0 {5,D} {7,S} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {4,S} {10,D} {13,S} +8 C u0 p0 c0 {6,D} {10,S} {14,S} +9 *5 C u0 p0 c0 {3,D} {10,S} {15,S} +10 *2 C u0 p0 c0 {7,D} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} + +C10H9-38 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,D} {12,S} +2 *5 C u0 p0 c0 {4,D} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {7,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {1,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {10,S} {17,S} +9 *3 C u0 p0 c0 {5,D} {6,S} {10,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +CC_CCCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H9-33 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {12,S} +2 C u0 p0 c0 {1,S} {7,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +5 *4 C u0 p0 c0 {3,D} {8,S} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {14,S} +7 C u0 p0 c0 {2,D} {10,S} {15,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C_CC(C)(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,D} {15,S} +2 C u0 p0 c0 {1,S} {6,D} {16,S} +3 *5 C u0 p0 c0 {4,S} {7,D} {13,S} +4 *2 C u0 p0 c0 {3,S} {8,D} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {2,D} {9,S} {12,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {17,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *1 C u1 p0 c0 {5,S} {6,S} {10,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,D} {7,S} {13,S} +4 *6 C u0 p0 c0 {5,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {4,D} {9,S} {15,S} +6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {10,S} +8 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H9-37 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {9,S} {10,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-36 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {12,S} +2 C u0 p0 c0 {1,S} {5,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {16,S} +5 C u0 p0 c0 {2,D} {8,S} {17,S} +6 *6 C u0 p0 c0 {3,D} {10,S} {14,S} +7 C u0 p0 c0 {1,D} {10,S} {15,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {18,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} + +CC(C)_CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +4,4-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +3,3-dimethylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H7-14 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {1,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {14,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} + +3-methylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,D} {12,S} +2 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 C u0 p0 c0 {4,D} {7,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {17,S} +5 *7 C u0 p0 c0 {1,D} {9,S} {15,S} +6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {3,S} {10,S} {14,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H7-13 +multiplicity 2 +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,D} {7,S} {10,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C7H7-10 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C_C(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H7-16 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *6 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H7-4 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *1 C u0 p0 c0 {2,S} {8,D} {17,S} +4 C u0 p0 c0 {5,B} {6,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {9,B} {12,S} +7 C u0 p0 c0 {5,B} {10,B} {15,S} +8 *4 C u0 p0 c0 {3,D} {10,S} {16,S} +9 *5 C u0 p0 c0 {1,S} {6,B} {10,B} +10 *6 C u0 p0 c0 {7,B} {8,S} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C10H7-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,T} {11,S} +2 *1 C u1 p0 c0 {4,D} {12,S} +3 *2 C u0 p0 c0 {1,T} {9,S} +4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C10H7-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,D} +2 *5 C u0 p0 c0 {1,S} {6,D} {11,S} +3 *3 C u0 p0 c0 {1,D} {9,S} {12,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {8,B} {13,S} +6 *6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 *1 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *4 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +3-methylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +cycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CC(C)_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} +9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H11-19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {17,S} +6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +1-methylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C10H11-18 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} +3 *2 C u0 p0 c0 {4,S} {6,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} +5 C u0 p0 c0 {7,S} {8,D} {18,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {7,D} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C7H9-50 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {11,S} +4 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C_CC(C)(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCCC(C)(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H11-6 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {14,S} +7 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C7H9-25 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {8,S} +2 C u0 p0 c0 {1,D} {6,S} {9,S} +3 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C9H11-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {2,D} {9,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {13,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {2,D} {8,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +6 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {17,S} {18,S} +8 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H9-22 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *3 C u0 p0 c0 {1,D} {7,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 *1 C u0 p0 c0 {2,S} {5,B} {8,B} +8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} +9 *5 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C7H9-24 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C10H11-5 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {14,S} +4 *4 C u0 p0 c0 {1,D} {7,S} {15,S} +5 C u0 p0 c0 {2,D} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} +8 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} +10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C_CC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H5-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {4,D} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u1 p0 c0 {4,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C10H11-4 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +4 *7 C u0 p0 c0 {1,D} {8,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *3 C u0 p0 c0 {3,S} {8,S} {9,S} {20,S} +8 *6 C u0 p0 c0 {4,S} {7,S} {10,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {19,S} +10 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C_CCCCCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C6H9-8 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {8,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C10H11-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,D} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {6,D} {8,S} {16,S} +4 *7 C u0 p0 c0 {1,D} {9,S} {14,S} +5 *3 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {3,D} {10,S} {13,S} +7 *1 C u1 p0 c0 {8,S} {10,S} {17,S} +8 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C7H9-14 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +6 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C_CCCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_C(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C5H5-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C6H7-9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {13,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} + +C6H7-8 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *6 C u0 p0 c0 {1,D} {5,S} {8,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C10H11-12 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +4 *7 C u0 p0 c0 {1,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *6 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} +8 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C_CCC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H11-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {11,S} +4 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {16,S} +6 C u0 p0 c0 {2,D} {9,S} {17,S} +7 C u0 p0 c0 {1,D} {10,S} {15,S} +8 *4 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C6H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,T} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 *3 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C6H7-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 *2 C u0 p0 c0 {2,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C6H7-4 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C6H7-7 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C10H9-11 +multiplicity 2 +1 C u0 p0 c0 {8,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *2 C u1 p0 c0 {7,S} {8,S} {17,S} +7 *5 C u0 p0 c0 {4,B} {6,S} {9,B} +8 *3 C u0 p0 c0 {1,D} {6,S} {10,S} +9 *4 C u0 p0 c0 {5,B} {7,B} {10,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-10 +multiplicity 2 +1 *2 C u1 p0 c0 {7,D} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {7,S} {14,S} +5 C u0 p0 c0 {2,D} {8,S} {11,S} +6 *4 C u0 p0 c0 {8,D} {10,S} {15,S} +7 *5 C u0 p0 c0 {1,D} {4,S} {8,S} +8 *6 C u0 p0 c0 {5,S} {6,D} {7,S} +9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *1 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {14,S} +2 C u0 p0 c0 {1,S} {3,D} {12,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {1,D} {7,S} {11,S} +5 *6 C u0 p0 c0 {6,D} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,S} {5,D} {7,S} +7 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +1,3-dimethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H9-15 +multiplicity 2 +1 *3 C u0 p0 c0 {8,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {17,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *1 C u1 p0 c0 {7,S} {8,S} {16,S} +7 C u0 p0 c0 {4,B} {6,S} {9,B} +8 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +9 C u0 p0 c0 {5,B} {7,B} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-14 +multiplicity 2 +1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,D} {16,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {13,S} +6 *6 C u0 p0 c0 {8,D} {10,S} {17,S} +7 *3 C u0 p0 c0 {9,D} {10,S} {18,S} +8 *5 C u0 p0 c0 {4,S} {6,D} {9,S} +9 *2 C u0 p0 c0 {5,S} {7,D} {8,S} +10 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C_CCCC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {8,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 *2 C u1 p0 c0 {8,S} {9,S} {10,S} +8 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-19 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {9,S} {10,S} {15,S} +6 C u0 p0 c0 {3,B} {7,B} {8,S} +7 C u0 p0 c0 {4,B} {6,B} {9,S} +8 C u0 p0 c0 {6,S} {10,S} {16,S} {17,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-18 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *5 C u0 p0 c0 {1,D} {7,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 *6 C u0 p0 c0 {2,S} {5,B} {8,B} +8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} +9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H11-16 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} +3 *5 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {5,S} {7,D} {14,S} +5 C u0 p0 c0 {4,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *3 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-7 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,D} {13,S} +2 *6 C u0 p0 c0 {1,S} {7,D} {11,S} +3 *5 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +6 C u0 p0 c0 {4,D} {9,S} {15,S} +7 *4 C u0 p0 c0 {2,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C_CCCCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H9-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 *1 C u1 p0 c0 {5,S} {6,S} {12,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H9-7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H7-15 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {12,S} +4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {14,S} +7 *3 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 *2 C u0 p0 c0 {1,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C7H9-4 +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {5,D} {10,S} +2 *5 C u0 p0 c0 {3,D} {4,S} {11,S} +3 *7 C u0 p0 c0 {1,S} {2,D} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +5 *4 C u0 p0 c0 {1,D} {7,S} {9,S} +6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C10H9-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {4,D} +2 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {9,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,D} {10,S} {15,S} +5 C u0 p0 c0 {6,B} {8,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {10,B} {18,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 *4 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {4,S} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} + +C7H7-8 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {3,D} {5,S} {12,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {13,S} +5 *6 C u0 p0 c0 {2,S} {7,D} {10,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {14,S} +7 *4 C u0 p0 c0 {1,S} {5,D} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C10H11-6 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {7,D} {8,S} {17,S} +5 *1 C u1 p0 c0 {2,S} {9,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {10,S} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C_CCCJCC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_C(C)CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C10H9-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {12,S} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {2,B} {9,B} {14,S} +5 *2 C u0 p0 c0 {6,D} {8,S} {15,S} +6 *3 C u0 p0 c0 {5,D} {10,S} {16,S} +7 *1 C u1 p0 c0 {9,S} {10,S} {17,S} +8 *5 C u0 p0 c0 {3,B} {5,S} {9,B} +9 *4 C u0 p0 c0 {4,B} {7,S} {8,B} +10 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H11-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 *5 C u0 p0 c0 {4,D} {7,S} {11,S} +4 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +5 C u0 p0 c0 {1,D} {9,S} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H9-17 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {4,D} +2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {9,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {1,D} {10,S} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {19,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C7H9-15 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *7 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +7 *6 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *5 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C_CCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +4-methylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H9-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C_CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H9-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {10,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-28 +multiplicity 2 +1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,D} {12,S} {13,S} +3 *3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {16,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {15,S} +7 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} + +C10H11-24 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,D} {13,S} +2 *5 C u0 p0 c0 {4,D} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {11,S} +5 C u0 p0 c0 {1,D} {9,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {16,S} +7 *4 C u0 p0 c0 {3,D} {4,S} {9,S} +8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-25 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} +3 *6 C u0 p0 c0 {2,D} {6,S} {16,S} +4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} +5 *2 C u0 p0 c0 {4,S} {8,D} {14,S} +6 *7 C u0 p0 c0 {3,S} {9,D} {15,S} +7 *10 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *8 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *9 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +2,2-dimethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {17,S} +3 C u0 p0 c0 {4,S} {6,D} {14,S} +4 C u0 p0 c0 {3,S} {9,D} {15,S} +5 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +8 *6 C u0 p0 c0 {5,D} {10,S} {18,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +2-methylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H9-12 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +3 *6 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-29 +multiplicity 2 +1 *1 C u1 p0 c0 {4,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} +3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {2,D} {7,S} {15,S} +6 *6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} + +2,2-dimethylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} +9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C7H7-3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {8,S} +2 *4 C u0 p0 c0 {1,D} {7,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *7 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H11-17 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,D} {13,S} +2 *5 C u0 p0 c0 {5,D} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {10,S} +8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-39 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {17,S} +3 C u0 p0 c0 {2,S} {6,D} {16,S} +4 *5 C u0 p0 c0 {5,S} {8,D} {13,S} +5 *2 C u0 p0 c0 {4,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C10H11-38 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} +3 *2 C u0 p0 c0 {4,S} {5,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} +5 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +6 C u0 p0 c0 {7,D} {9,S} {16,S} +7 C u0 p0 c0 {6,D} {10,S} {19,S} +8 C u0 p0 c0 {9,D} {10,S} {18,S} +9 C u0 p0 c0 {5,S} {6,S} {8,D} +10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-37 +multiplicity 2 +1 *5 C u0 p0 c0 {4,D} {5,S} {12,S} +2 C u0 p0 c0 {3,D} {7,S} {11,S} +3 C u0 p0 c0 {2,D} {8,S} {14,S} +4 *4 C u0 p0 c0 {1,D} {9,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {15,S} +6 C u0 p0 c0 {7,D} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {10,S} +8 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {4,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-36 +multiplicity 2 +1 *7 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *5 C u0 p0 c0 {1,D} {5,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {6,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {16,S} +6 C u0 p0 c0 {4,D} {8,S} {15,S} +7 *4 C u0 p0 c0 {3,D} {4,S} {10,S} +8 C u0 p0 c0 {6,S} {10,S} {17,S} {18,S} +9 *3 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {17,S} +3 *7 C u0 p0 c0 {4,D} {5,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {16,S} +5 *6 C u0 p0 c0 {3,S} {9,D} {14,S} +6 C u0 p0 c0 {7,D} {9,S} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {19,S} +8 *1 C u1 p0 c0 {9,S} {10,S} {18,S} +9 *4 C u0 p0 c0 {5,D} {6,S} {8,S} +10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-34 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {13,S} +2 C u0 p0 c0 {1,S} {5,D} {14,S} +3 C u0 p0 c0 {1,D} {7,S} {11,S} +4 *5 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} +8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-33 +multiplicity 2 +1 C u0 p0 c0 {3,B} {5,B} {15,S} +2 C u0 p0 c0 {3,B} {7,B} {16,S} +3 C u0 p0 c0 {1,B} {2,B} {17,S} +4 *4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *3 C u0 p0 c0 {1,B} {9,B} {11,S} +6 *5 C u0 p0 c0 {4,D} {9,S} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {12,S} +8 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +9 *2 C u0 p0 c0 {5,B} {6,S} {7,B} +10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-32 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *6 C u0 p0 c0 {1,D} {9,S} {15,S} +4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *3 C u0 p0 c0 {2,D} {10,S} {16,S} +6 C u0 p0 c0 {4,D} {10,S} {13,S} +7 *1 C u1 p0 c0 {8,S} {9,S} {10,S} +8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +10 C u0 p0 c0 {5,S} {6,S} {7,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-31 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +2 *6 C u0 p0 c0 {1,D} {7,S} {14,S} +3 C u0 p0 c0 {5,D} {6,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +5 C u0 p0 c0 {3,D} {8,S} {12,S} +6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C10H11-30 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +2 *7 C u0 p0 c0 {1,D} {7,S} {13,S} +3 C u0 p0 c0 {5,D} {6,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +5 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} +7 *6 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C_CCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C9H11 +multiplicity 2 +1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C_CCC(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {14,S} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {11,S} +5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *6 C u0 p0 c0 {4,B} {6,B} {10,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C10H9-7 +multiplicity 2 +1 C u0 p0 c0 {9,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 *2 C u1 p0 c0 {7,S} {10,S} {17,S} +7 *5 C u0 p0 c0 {4,B} {6,S} {8,B} +8 *4 C u0 p0 c0 {5,B} {7,B} {9,S} +9 *1 C u0 p0 c0 {1,D} {8,S} {10,S} +10 *3 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {12,S} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {14,S} +5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *4 C u0 p0 c0 {4,B} {6,B} {10,S} +8 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H11 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,D} {13,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 *6 C u0 p0 c0 {2,D} {10,S} {19,S} +9 *2 C u0 p0 c0 {6,B} {7,B} {10,S} +10 *5 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {17,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *2 C u0 p0 c0 {7,D} {8,S} {16,S} +7 *3 C u0 p0 c0 {6,D} {10,S} {18,S} +8 *5 C u0 p0 c0 {4,B} {6,S} {9,B} +9 *6 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {9,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {11,S} +5 *4 C u0 p0 c0 {6,D} {8,S} {15,S} +6 *1 C u0 p0 c0 {5,D} {10,S} {17,S} +7 *2 C u1 p0 c0 {9,S} {10,S} {16,S} +8 *6 C u0 p0 c0 {4,B} {5,S} {9,B} +9 *5 C u0 p0 c0 {3,B} {7,S} {8,B} +10 *3 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {9,D} +2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {10,D} {15,S} +5 C u0 p0 c0 {6,S} {8,D} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 *5 C u0 p0 c0 {1,D} {7,S} {10,S} +10 *6 C u0 p0 c0 {4,D} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} + +C10H9-8 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *3 C u0 p0 c0 {6,D} {13,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {3,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 *4 C u0 p0 c0 {1,S} {7,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} + +2,2-dimethylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCCCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +2,2-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +CC(C)_CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +1-methylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H7-12 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C10H11-20 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 C u0 p0 c0 {5,S} {7,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {4,S} {9,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {17,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *3 C u0 p0 c0 {6,D} {7,S} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-21 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 *2 C u0 p0 c0 {5,S} {6,D} {14,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +7 *7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 *10 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *8 C u0 p0 c0 {6,S} {7,D} {10,S} +10 *9 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-22 +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {5,D} {13,S} +2 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +3 *7 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *10 C u0 p0 c0 {2,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} +7 *8 C u0 p0 c0 {3,D} {8,S} {10,S} +8 *9 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-23 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {14,S} +2 C u0 p0 c0 {1,D} {5,S} {15,S} +3 *5 C u0 p0 c0 {4,S} {7,D} {17,S} +4 *2 C u0 p0 c0 {3,S} {8,D} {16,S} +5 *1 C u1 p0 c0 {2,S} {9,S} {13,S} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 *6 C u0 p0 c0 {3,D} {9,S} {11,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *4 C u0 p0 c0 {5,S} {6,D} {7,S} +10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C7H9-10 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *5 C u0 p0 c0 {5,S} {6,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C_CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C10H11-26 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {6,D} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {13,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {11,S} +4 *4 C u0 p0 c0 {2,D} {8,S} {17,S} +5 *10 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *8 C u0 p0 c0 {1,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-27 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {6,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} +6 C u0 p0 c0 {2,D} {9,S} {17,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-28 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {6,S} {15,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 *2 C u0 p0 c0 {4,S} {8,D} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {17,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {19,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-29 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,D} {13,S} +2 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 C u0 p0 c0 {4,D} {6,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {16,S} +5 *7 C u0 p0 c0 {1,D} {9,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {10,S} {14,S} +7 *3 C u0 p0 c0 {2,D} {10,S} {15,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +cyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C7H9-19 +multiplicity 2 +1 C u0 p0 c0 {4,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,D} {7,S} {13,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {11,S} +6 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +2-methylcyclohexyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CC_CCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +2-methylcyclobutyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,D} {7,S} {13,S} +4 *5 C u0 p0 c0 {5,D} {7,S} {10,S} +5 *4 C u0 p0 c0 {4,D} {8,S} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C6H9-2 +C4H5-8 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} +1 *2 C u0 p0 c0 {2,T} {3,S} +2 *3 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +3-methylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C6H9-6 +C_CCC(C)(C)CCJ multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 *3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-4 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-7 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C9H11-3 +multiplicity 2 +1 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +1-methylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C10H11-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {8,S} {17,S} +5 *6 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {1,D} {9,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *3 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C6H9-5 +C10H7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {2,S} {5,D} +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {5,B} {10,B} +4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {9,B} {15,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +3-ethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +2-methylcyclopentyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C6H9-4 +C10H9 multiplicity 2 -1 *3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} -6 *4 C u0 p0 c0 {2,S} {4,D} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *1 C u1 p0 c0 {3,D} {11,S} +2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} + +CC_CCCCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C5H5-2 +C7H9-21 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *1 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u1 p0 c0 {1,S} {4,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {11,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C7H11 +C7H9-20 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *4 C u0 p0 c0 {1,S} {6,D} {7,S} -5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +1 *3 C u0 p0 c0 {3,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {14,S} +4 C u0 p0 c0 {2,D} {5,S} {15,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {13,S} +7 *5 C u0 p0 c0 {3,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C7H9-23 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {9,S} +2 C u0 p0 c0 {1,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} +7 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-22 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} +7 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {11,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {6,S} {8,S} {14,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *4 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *3 C u0 p0 c0 {5,S} {9,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} C5H5 multiplicity 2 @@ -135,100 +4942,185 @@ multiplicity 2 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -C5H7 +C7H9-27 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {5,S} {11,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {10,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {12,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C6H7-3 +C5H7 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {6,T} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} 5 *1 C u1 p0 c0 {3,D} {12,S} -6 *3 C u0 p0 c0 {4,T} {13,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -C6H7-2 +C9H9-4 multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} -4 *4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 *3 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *2 C u1 p0 c0 {1,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {11,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {8,S} {9,S} {14,S} +6 *4 C u0 p0 c0 {3,B} {7,B} {8,S} +7 *1 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C6H7-5 +C9H9-5 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {4,D} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 *2 C u0 p0 c0 {2,S} {6,T} -6 *3 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,D} {10,S} +2 *4 C u0 p0 c0 {1,D} {9,S} {12,S} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 *3 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} +9 *5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,D} {7,S} {12,S} +4 *4 C u0 p0 c0 {6,D} {8,S} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 *1 C u0 p0 c0 {4,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +8 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C6H7-4 +C9H9-7 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *1 C u0 p0 c0 {3,D} {5,S} {12,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *2 C u1 p0 c0 {1,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} +2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} +9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} -C6H7-6 +C4H5 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *2 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +3,3-dimethylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {8,B} +2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} C7H11-4 multiplicity 2 @@ -392,1564 +5284,228 @@ multiplicity 2 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -C5H7-2 +C7H7-4 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} -4 *4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} +4 *4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 *1 C u0 p0 c0 {4,D} {7,S} {12,S} +6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 C u0 p0 c0 {4,D} {7,S} {12,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C7H9-6 +C7H7-6 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} +1 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 *3 C u0 p0 c0 {2,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C6H9 +C7H7-7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {5,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +1 *7 C u0 p0 c0 {2,D} {3,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C6H7-10 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +1-methylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H9-9 +multiplicity 2 +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {13,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {1,S} {4,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C7H9 +C_CCC(C)(C)CJ multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {13,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {14,S} -7 *3 C u0 p0 c0 {6,D} {15,S} {16,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H7 +cyclohexyl multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *1 C u1 p0 c0 {2,S} {3,D} -5 *2 C u0 p0 c0 {1,S} {6,T} -6 *3 C u0 p0 c0 {5,T} {13,S} +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-4 +C7H9-26 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {5,D} {10,S} -2 *5 C u0 p0 c0 {3,D} {4,S} {11,S} -3 *7 C u0 p0 c0 {1,S} {2,D} {12,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {8,S} -5 *4 C u0 p0 c0 {1,D} {7,S} {9,S} -6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C_CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -cyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C_CCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -3-methylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CCCJCC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -3-ethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -CC_CCCJ -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -2-methylcyclobutyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CC(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_C(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -1-methylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CC(C)(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -2,2-dimethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -3,3-dimethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_C(C)CCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -1,3-dimethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -CC(C)_CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -cyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CCCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -3-methylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -3,3-dimethylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -CC_CCCCJ -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -2-methylcyclopentyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCC(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CC(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_C(C)CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -1-methylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCC(C)(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CC(C)(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -2,2-dimethylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -CC(C)_CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -cyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -3-methylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -3,3-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -CC_CCCCCJ -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -2-methylcyclohexyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCC(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -4-methylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCC(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CC(C)CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_C(C)CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -1-methylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCC(C)(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -4,4-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CCC(C)(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CC(C)(C)CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -2,2-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -CC(C)_CCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CCCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -cycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCCCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -3-methylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CCCCCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -3,3-dimethylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -CC_CCCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -2-methylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_C(C)CCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -1-methylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -CC(C)_CCCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -2,2-dimethylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - +C_CC(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {6,S} {7,S} {12,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {13,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index ee2aead454..aff63b82a3 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=0.51, Ea=(30.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=1.1, Ea=(37, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -36,11 +34,11 @@ ) entry( - index = 3, + index = 2, label = "C7H9-5 <=> C7H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.39e+11, 's^-1'), n=0.26, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -48,14 +46,12 @@ """, ) - - entry( - index = 4, + index = 3, label = "C6H9 <=> C6H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.12e+09, 's^-1'), n=0.63, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -64,11 +60,11 @@ ) entry( - index = 5, + index = 4, label = "C7H11 <=> C7H11-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.71e+11, 's^-1'), n=0.2, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -77,11 +73,11 @@ ) entry( - index = 6, + index = 5, label = "C6H9-3 <=> C6H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.53e+07, 's^-1'), n=1.05, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -90,11 +86,11 @@ ) entry( - index = 7, + index = 6, label = "C7H11-3 <=> C7H11-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.6e+10, 's^-1'), n=0.2, Ea=(9.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -103,11 +99,11 @@ ) entry( - index = 8, + index = 7, label = "C6H9-5 <=> C6H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.47e+07, 's^-1'), n=0.85, Ea=(10.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -116,11 +112,11 @@ ) entry( - index = 9, + index = 8, label = "C7H11-5 <=> C7H11-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.6e+11, 's^-1'), n=0.27, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -129,11 +125,11 @@ ) entry( - index = 10, + index = 9, label = "C5H7 <=> C5H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.29e+09, 's^-1'), n=0.62, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -142,11 +138,11 @@ ) entry( - index = 11, + index = 10, label = "C5H5 <=> C5H5-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.88e+10, 's^-1'), n=0.31, Ea=(12.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -155,11 +151,11 @@ ) entry( - index = 12, + index = 11, label = "C6H7 <=> C6H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.05e+11, 's^-1'), n=0.12, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -168,11 +164,11 @@ ) entry( - index = 13, + index = 12, label = "C6H7-3 <=> C6H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.8e+11, 's^-1'), n=0.1, Ea=(11.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -181,11 +177,11 @@ ) entry( - index = 14, + index = 13, label = "C6H7-5 <=> C6H7-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.47e+11, 's^-1'), n=0.15, Ea=(14, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -193,1105 +189,3094 @@ """, ) -entry( - index = 15, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (6.60e+07, 's^-1'), - n = 1.08, - Ea = (30.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 16, - label = "C_CCCJC <=> 3-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.02e+07, 's^-1'), - n = 1.34, - Ea = (30.1, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 17, - label = "C_CCCJCC <=> 3-ethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.00e+07, 's^-1'), - n = 1.34, - Ea = (29.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 18, - label = "CC_CCCJ <=> 2-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.61e+08, 's^-1'), - n = 0.96, - Ea = (29.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" Trans conformation of pentenyl. -""", -) - -entry( - index = 19, - label = "C_CC(C)CJ <=> 2-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.01e+08, 's^-1'), - n = 1.02, - Ea = (29.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 20, - label = "C_C(C)CCJ <=> 1-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.82e+08, 's^-1'), - n = 0.91, - Ea = (30.0, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 21, - label = "C_CC(C)(C)CJ <=> 2,2-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.41e+08, 's^-1'), - n = 0.96, - Ea = (29.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 22, - label = "C_CCCJ(C)C <=> 3,3-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.02e+06, 's^-1'), - n = 1.58, - Ea = (29.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 23, - label = "C_C(C)CCJC <=> 1,3-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.71e+08, 's^-1'), - n = 0.99, - Ea = (29.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 24, - label = "CC(C)_CCCJ <=> 2,2-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.15e+07, 's^-1'), - n = 1.24, - Ea = (30.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 25, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.65e+07, 's^-1'), - n = 1.02, - Ea = (14.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 26, - label = "C_CCCCJC <=> 3-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (4.64e+06, 's^-1'), - n = 1.15, - Ea = (13.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 27, - label = "C_CCCCJ(C)C <=> 3,3-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.07e+06, 's^-1'), - n = 1.38, - Ea = (12.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 28, - label = "CC_CCCCJ <=> 2-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.94e+07, 's^-1'), - n = 0.93, - Ea = (13.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" Trans conformation of hexenyl. -""", -) - -entry( - index = 29, - label = "C_CCC(C)CJ <=> 3-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (6.65e+07, 's^-1'), - n = 0.83, - Ea = (13.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 30, - label = "C_CC(C)CCJ <=> 2-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (7.25e+07, 's^-1'), - n = 0.83, - Ea = (14.1, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 31, - label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.23e+07, 's^-1'), - n = 1.00, - Ea = (13.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 32, - label = "C_CCC(C)(C)CJ <=> 3,3-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.38e+08, 's^-1'), - n = 0.75, - Ea = (12.6, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 33, - label = "C_CC(C)(C)CCJ <=> 2,2-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.60e+08, 's^-1'), - n = 0.76, - Ea = (13.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 34, - label = "CC(C)_CCCCJ <=> 2,2-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (4.90e+06, 's^-1'), - n = 1.13, - Ea = (15.6, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 35, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.25e+06, 's^-1'), - n = 1.08, - Ea = (6.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 36, - label = "C_CCCCCJC <=> 3-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (4.87e+05, 's^-1'), - n = 1.17, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 37, - label = "C_CCCCCJ(C)C <=> 3,3-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.30e+04, 's^-1'), - n = 1.42, - Ea = (4.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 38, - label = "CC_CCCCCJ <=> 2-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.26e+06, 's^-1'), - n = 1.02, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" Trans conformation of heptenyl. -""", -) - -entry( - index = 39, - label = "C_CCCC(C)CJ <=> 4-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.01e+06, 's^-1'), - n = 1.05, - Ea = (5.8, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 40, - label = "C_CCC(C)CCJ <=> 3-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (7.32e+06, 's^-1'), - n = 0.84, - Ea = (5.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 41, - label = "C_CC(C)CCCJ <=> 2-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.24e+07, 's^-1'), - n = 0.79, - Ea = (6.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 42, - label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.46e+06, 's^-1'), - n = 1.02, - Ea = (6.1, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 43, - label = "C_CCCC(C)(C)CJ <=> 4,4-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.19e+07, 's^-1'), - n = 0.78, - Ea = (6.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 44, - label = "C_CCC(C)(C)CCJ <=> 3,3-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.50e+07, 's^-1'), - n = 0.70, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 45, - label = "C_CC(C)(C)CCCJ <=> 2,2-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.85e+07, 's^-1'), - n = 0.63, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 46, - label = "CC(C)_CCCCCJ <=> 2,2-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.44e+05, 's^-1'), - n = 1.10, - Ea = (7.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 47, - label = "C_CCCCCCJ <=> cycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.14e+05, 's^-1'), - n = 1.20, - Ea = (6.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 48, - label = "C_CCCCCCJC <=> 3-methylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.11e+04, 's^-1'), - n = 1.34, - Ea = (6.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 49, - label = "C_CCCCCCJ(C)C <=> 3,3-dimethylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.54e+02, 's^-1'), - n = 1.66, - Ea = (4.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 50, - label = "CC_CCCCCCJ <=> 2-methylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.10e+05, 's^-1'), - n = 1.18, - Ea = (6.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 51, - label = "C_C(C)CCCCCJ <=> 1-methylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.85e+05, 's^-1'), - n = 1.07, - Ea = (6.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 52, - label = "CC(C)_CCCCCCJ <=> 2,2-dimethylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.22e+04, 's^-1'), - n = 1.36, - Ea = (8.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - +entry( + index = 14, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.6e+07, 's^-1'), + n = 1.08, + Ea = (30.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 15, + label = "C_CCCJC <=> 3-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02e+07, 's^-1'), + n = 1.34, + Ea = (30.1, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 16, + label = "C_CCCJCC <=> 3-ethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+07, 's^-1'), + n = 1.34, + Ea = (29.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 17, + label = "CC_CCCJ <=> 2-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.61e+08, 's^-1'), + n = 0.96, + Ea = (29.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" Trans conformation of pentenyl. +""", +) + +entry( + index = 18, + label = "C_CC(C)CJ <=> 2-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+08, 's^-1'), + n = 1.02, + Ea = (29.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 19, + label = "C_C(C)CCJ <=> 1-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.82e+08, 's^-1'), + n = 0.91, + Ea = (30, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 20, + label = "C_CC(C)(C)CJ <=> 2,2-dimethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+08, 's^-1'), + n = 0.96, + Ea = (29.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 21, + label = "C_CCCJ(C)C <=> 3,3-dimethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.02e+06, 's^-1'), + n = 1.58, + Ea = (29.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 22, + label = "C_C(C)CCJC <=> 1,3-dimethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.71e+08, 's^-1'), + n = 0.99, + Ea = (29.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 23, + label = "CC(C)_CCCJ <=> 2,2-dimethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+07, 's^-1'), + n = 1.24, + Ea = (30.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 24, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.65e+07, 's^-1'), + n = 1.02, + Ea = (14.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 25, + label = "C_CCCCJC <=> 3-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.64e+06, 's^-1'), + n = 1.15, + Ea = (13.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 26, + label = "C_CCCCJ(C)C <=> 3,3-dimethylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+06, 's^-1'), + n = 1.38, + Ea = (12.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 27, + label = "CC_CCCCJ <=> 2-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.94e+07, 's^-1'), + n = 0.93, + Ea = (13.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" Trans conformation of hexenyl. +""", +) + +entry( + index = 28, + label = "C_CCC(C)CJ <=> 3-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.65e+07, 's^-1'), + n = 0.83, + Ea = (13.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 29, + label = "C_CC(C)CCJ <=> 2-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.25e+07, 's^-1'), + n = 0.83, + Ea = (14.1, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 30, + label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.23e+07, 's^-1'), + n = 1, + Ea = (13.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 31, + label = "C_CCC(C)(C)CJ <=> 3,3-dimethylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+08, 's^-1'), + n = 0.75, + Ea = (12.6, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 32, + label = "C_CC(C)(C)CCJ <=> 2,2-dimethylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+08, 's^-1'), + n = 0.76, + Ea = (13.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 33, + label = "CC(C)_CCCCJ <=> 2,2-dimethylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.9e+06, 's^-1'), + n = 1.13, + Ea = (15.6, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 34, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+06, 's^-1'), + n = 1.08, + Ea = (6.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 35, + label = "C_CCCCCJC <=> 3-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (487000, 's^-1'), + n = 1.17, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 36, + label = "C_CCCCCJ(C)C <=> 3,3-dimethylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (33000, 's^-1'), + n = 1.42, + Ea = (4.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 37, + label = "CC_CCCCCJ <=> 2-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.26e+06, 's^-1'), + n = 1.02, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" Trans conformation of heptenyl. +""", +) + +entry( + index = 38, + label = "C_CCCC(C)CJ <=> 4-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+06, 's^-1'), + n = 1.05, + Ea = (5.8, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 39, + label = "C_CCC(C)CCJ <=> 3-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.32e+06, 's^-1'), + n = 0.84, + Ea = (5.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 40, + label = "C_CC(C)CCCJ <=> 2-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+07, 's^-1'), + n = 0.79, + Ea = (6.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 41, + label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+06, 's^-1'), + n = 1.02, + Ea = (6.1, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 42, + label = "C_CCCC(C)(C)CJ <=> 4,4-dimethylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+07, 's^-1'), + n = 0.78, + Ea = (6.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 43, + label = "C_CCC(C)(C)CCJ <=> 3,3-dimethylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.5e+07, 's^-1'), + n = 0.7, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 44, + label = "C_CC(C)(C)CCCJ <=> 2,2-dimethylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.85e+07, 's^-1'), + n = 0.63, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 45, + label = "CC(C)_CCCCCJ <=> 2,2-dimethylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (344000, 's^-1'), + n = 1.1, + Ea = (7.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 46, + label = "C_CCCCCCJ <=> cycloheptyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (114000, 's^-1'), + n = 1.2, + Ea = (6.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 47, + label = "C_CCCCCCJC <=> 3-methylcycloheptyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21100, 's^-1'), + n = 1.34, + Ea = (6.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 48, + label = "C_CCCCCCJ(C)C <=> 3,3-dimethylcycloheptyl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(554, 's^-1'), n=1.66, Ea=(4.9, 'kcal/mol', '+|-', 1), T0=(1, 'K')), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 49, + label = "CC_CCCCCCJ <=> 2-methylcycloheptyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (110000, 's^-1'), + n = 1.18, + Ea = (6.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 50, + label = "C_C(C)CCCCCJ <=> 1-methylcycloheptyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (185000, 's^-1'), + n = 1.07, + Ea = (6.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 51, + label = "CC(C)_CCCCCCJ <=> 2,2-dimethylcycloheptyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12200, 's^-1'), + n = 1.36, + Ea = (8.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 52, + label = "C10H11 <=> C10H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'H. Ismail'", "'J. Park'", "'B. M. Wong'", "'W. H. Green'", "'M. C. Lin'"], + title = 'A theoretical and experimental kinetic study of phenyl radical addition to butadiene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'30(1)'", + pages = """'1049-1056'""", + year = "'2005'", + ), + referenceType = "theory", + rank = 9, + longDesc = +u""" +Calculations done at B3LYP/6-31G(d,p) level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP +Taken from entry: 4_phenyl_buten_3_yl <=> trihydronaphthalene +""", +) + +entry( + index = 53, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.57e+10, 's^-1'), n=0.43, Ea=(1.924, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W5 <=> W6 +""", +) + +entry( + index = 54, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.588e+10, 's^-1'), n=0.535, Ea=(9.58, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W8 <=> W13 +""", +) + +entry( + index = 55, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.53e+12, 's^-1'), n=0.189, Ea=(29.234, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W6 <=> W13 +""", +) + +entry( + index = 56, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.017e+13, 's^-1'), n=0.272, Ea=(49.677, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W102 <=> W103 +""", +) + +entry( + index = 57, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.69e+10, 's^-1'), n=0.239, Ea=(33.778, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W103 <=> W104 +""", +) + +entry( + index = 58, + label = "C10H9-11 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.279e+13, 's^-1'), n=0.395, Ea=(53.699, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W108 <=> W111 +""", +) + +entry( + index = 59, + label = "C10H9-13 <=> C10H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.161e+12, 's^-1'), n=0.277, Ea=(28.025, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W13 <=> W107 +""", +) + +entry( + index = 60, + label = "C10H9-15 <=> C10H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.473e+12, 's^-1'), n=0.247, Ea=(55.262, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W108 <=> W115 +""", +) + +entry( + index = 61, + label = "C10H9-17 <=> C10H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.748e+10, 's^-1'), n=0.262, Ea=(19.926, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W111 <=> W112 +""", +) + +entry( + index = 62, + label = "C10H9-19 <=> C10H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.998e+12, 's^-1'), n=0.237, Ea=(16.277, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W117 <=> W118 +""", +) + +entry( + index = 63, + label = "C10H7 <=> C10H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.67, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + longDesc = +u""" +Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. +Rate-limiting step is trans-cis isomerization of the adduct, calculated by Zach Buras using CBS-QB3. +From kinetics library: First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective +Taken from entry: i2_trans <=> i4 +""", +) + +entry( + index = 64, + label = "C9H9 <=> C9H9-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 65, + label = "C9H9-3 <=> C9H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 66, + label = "C9H9-5 <=> C9H9-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 67, + label = "C9H9-7 <=> C9H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 68, + label = "C10H9-21 <=> C10H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.09e+08, 's^-1'), n=0.695, Ea=(6.499, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 69, + label = "C10H9-23 <=> C10H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.983e+12, 's^-1'), n=-0.321, Ea=(5.655, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 70, + label = "C10H9-25 <=> C10H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.323e+10, 's^-1'), n=0.901, Ea=(33.428, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 71, + label = "C10H9-27 <=> C10H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.899e+10, 's^-1'), n=0.97, Ea=(33.321, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 72, + label = "C10H9-29 <=> C10H9-30", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.258e+10, 's^-1'), n=0.21, Ea=(7.415, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 73, + label = "C6H9-7 <=> C6H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'E. E. Dames'", "'S. S. Merchant'", "'G. Liu'", "'R. M. I. Elsamra'", "'W. H. Green'"], + title = 'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', + journal = "'Journal of Physical Chemistry A'", + volume = "'119(28)'", + pages = """'7325-7338'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +Calculations done at CCSD(T)-F12a/cc-pVTZ-F12//M08SO/MG3S level of theory +From kinetics library: 2015_Buras_C2H3_C4H6_highP +""", +) + +entry( + index = 74, + label = "C9H11 <=> C9H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 75, + label = "C9H11-3 <=> C9H11-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 76, + label = "C9H11-5 <=> C9H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 77, + label = "C7H9-7 <=> C7H9-8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+11, 's^-1'), n=0.34, Ea=(21.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C3 +Taken from entry: prod_13 <=> prod_14 +""", +) + +entry( + index = 78, + label = "C7H9-9 <=> C7H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.9e+10, 's^-1'), n=0.33, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C3 +Taken from entry: prod_16 <=> prod_17 +""", +) + +entry( + index = 79, + label = "C10H7-3 <=> C10H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W1 <=> W2 +""", +) + +entry( + index = 80, + label = "C10H9-28 <=> C10H9-27", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W3 <=> W11 +""", +) + +entry( + index = 81, + label = "C10H9-29 <=> C10H9-30", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W3 <=> W4 +""", +) + +entry( + index = 82, + label = "C6H7-8 <=> C6H7-7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.018e+12, 's^-1'), n=0.05, Ea=(5.961, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 83, + label = "C6H7-10 <=> C6H7-9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.307e+12, 's^-1'), n=0.256, Ea=(36.797, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 84, + label = "C10H9-31 <=> C10H9-32", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.89e+11, 's^-1'), n=0.12, Ea=(9.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: adducta <=> prod1 +""", +) + +entry( + index = 85, + label = "C10H9-33 <=> C10H9-34", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.73e+11, 's^-1'), n=0.31, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod1 <=> prod2 +""", +) + +entry( + index = 86, + label = "C10H9-35 <=> C10H9-36", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.14e+11, 's^-1'), n=0.34, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod2 <=> prod3 +""", +) + +entry( + index = 87, + label = "C10H9-37 <=> C10H9-38", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.79e+11, 's^-1'), n=0.33, Ea=(10.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod3 <=> prod4 +""", +) + +entry( + index = 88, + label = "C10H9-39 <=> C10H9-30", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.42e+11, 's^-1'), n=0.22, Ea=(4.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod5 <=> prod4 +""", +) + +entry( + index = 89, + label = "C10H11-3 <=> C10H11-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.89e+11, 's^-1'), n=0.29, Ea=(15.4, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: adductd <=> pdt7 +""", +) + +entry( + index = 90, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e+11, 's^-1'), n=0.58, Ea=(29.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt7 <=> pdt8 +""", +) + +entry( + index = 91, + label = "C10H11-7 <=> C10H11-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt8 <=> pdt9 +""", +) + +entry( + index = 92, + label = "C10H11-9 <=> C10H11-10", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.25e+09, 's^-1'), n=0.76, Ea=(6.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt9 <=> pdt10bis +""", +) + +entry( + index = 93, + label = "C10H11-11 <=> C10H11-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.43e+11, 's^-1'), n=0.21, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: adducte <=> pdt7 +""", +) + +entry( + index = 94, + label = "C10H11-13 <=> C10H11-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.76e+10, 's^-1'), n=0.78, Ea=(24.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt10bis <=> pdt12 +""", +) + +entry( + index = 95, + label = "C10H11-15 <=> C10H11-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+11, 's^-1'), n=0.85, Ea=(46.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: adductd <=> pdt14 +""", +) + +entry( + index = 96, + label = "C10H11-17 <=> C10H11-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.29e+09, 's^-1'), n=1.04, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt15 <=> pdt16 +""", +) + +entry( + index = 97, + label = "C10H11-19 <=> C10H11-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.47e+10, 's^-1'), n=0.79, Ea=(29, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt17 <=> pdt18 +""", +) + +entry( + index = 98, + label = "C10H11-21 <=> C10H11-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt18 <=> pdt19 +""", +) + +entry( + index = 99, + label = "C10H11-23 <=> C10H11-24", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.9e+10, 's^-1'), n=0.29, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt20 <=> pdt21 +""", +) + +entry( + index = 100, + label = "C10H11-25 <=> C10H11-26", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt14 <=> pdt23 +""", +) + +entry( + index = 101, + label = "C10H11-27 <=> C10H11-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt23 <=> pdt9 +""", +) + +entry( + index = 102, + label = "C10H11-29 <=> C10H11-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11, 's^-1'), n=0.26, Ea=(7.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt17 <=> pdt24 +""", +) + +entry( + index = 103, + label = "C10H11-31 <=> C10H11-32", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.43e+12, 's^-1'), n=0.31, Ea=(18.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt24 <=> pdt28 +""", +) + +entry( + index = 104, + label = "C10H11-33 <=> C10H11-34", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0.41, Ea=(32.4, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt25 <=> pdt32 +""", +) + +entry( + index = 105, + label = "C10H11-35 <=> C10H11-36", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.16e+10, 's^-1'), n=0.2, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt33 <=> pdt29 +""", +) + +entry( + index = 106, + label = "C10H11-37 <=> C10H11-38", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.38e+09, 's^-1'), n=1.08, Ea=(42.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt39 <=> pdt33 +""", +) + +entry( + index = 107, + label = "C10H11-39 <=> C10H11-40", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.51e+11, 's^-1'), n=0.28, Ea=(12.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt14 <=> pdt57 +""", +) + +entry( + index = 108, + label = "C10H11-41 <=> C10H11-42", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.75e+11, 's^-1'), n=0.44, Ea=(18.7, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt57 <=> pdt12 +""", +) + +entry( + index = 109, + label = "C7H9-11 <=> C7H9-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.69e+11, 's^-1'), n=0.24, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addA <=> product1 +""", +) + +entry( + index = 110, + label = "C7H9-13 <=> C7H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.21e+11, 's^-1'), n=0.46, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product1 <=> product2 +""", +) + +entry( + index = 111, + label = "C7H9-15 <=> C7H9-16", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.52e+11, 's^-1'), n=0.16, Ea=(10, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addB <=> product3 +""", +) + +entry( + index = 112, + label = "C7H9-17 <=> C7H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+11, 's^-1'), n=0.55, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product3 <=> product4 +""", +) + +entry( + index = 113, + label = "C7H9-19 <=> C7H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.77e+10, 's^-1'), n=0.87, Ea=(35, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addC <=> product16 +""", +) + +entry( + index = 114, + label = "C7H9-21 <=> C7H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+10, 's^-1'), n=0.34, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addC <=> product6 +""", +) + +entry( + index = 115, + label = "C7H9-23 <=> C7H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.37e+11, 's^-1'), n=0.73, Ea=(25.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product6 <=> product5 +""", +) + +entry( + index = 116, + label = "C7H9-25 <=> C7H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+11, 's^-1'), n=0.59, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product8 <=> product9 +""", +) + +entry( + index = 117, + label = "C7H9-27 <=> C7H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+10, 's^-1'), n=1.17, Ea=(48.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product10 <=> product11 +""", +) + +entry( + index = 118, + label = "C7H9-29 <=> C7H9-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+11, 's^-1'), n=0.26, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product11 <=> product12 +""", +) + +entry( + index = 119, + label = "C7H9-31 <=> C7H9-32", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.98e+11, 's^-1'), n=0.06, Ea=(19.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addB <=> product17 +""", +) + +entry( + index = 120, + label = "C7H9-33 <=> C7H9-34", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.29e+12, 's^-1'), n=0.15, Ea=(2.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product18 <=> product19 +""", +) + +entry( + index = 121, + label = "C7H9-35 <=> C7H9-36", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.58e+12, 's^-1'), n=0.31, Ea=(16, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product19 <=> product20 +""", +) + +entry( + index = 122, + label = "C7H9-37 <=> C7H9-38", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+11, 's^-1'), n=0.2, Ea=(46.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product21 <=> product23 +""", +) + +entry( + index = 123, + label = "C7H9-39 <=> C7H9-40", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+11, 's^-1'), n=0.82, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product23 <=> product24 +""", +) + +entry( + index = 124, + label = "C7H9-41 <=> C7H9-42", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+10, 's^-1'), n=1.05, Ea=(39.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product25 <=> product26 +""", +) + +entry( + index = 125, + label = "C7H9-43 <=> C7H9-44", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.81e+10, 's^-1'), n=0.91, Ea=(32, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product26 <=> product11 +""", +) + +entry( + index = 126, + label = "C7H9-45 <=> C7H9-46", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.11e+10, 's^-1'), n=0.18, Ea=(66.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product22 <=> product29 +""", +) + +entry( + index = 127, + label = "C7H7 <=> C7H7-2", + degeneracy = 7.0, + kinetics = Arrhenius(A=(1.56e+13, 's^-1'), n=0, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product33 <=> product34 +""", +) + +entry( + index = 128, + label = "C7H9-47 <=> C7H9-48", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.51e+10, 's^-1'), n=0.25, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product35 <=> product36 +""", +) + +entry( + index = 129, + label = "C7H9-49 <=> C7H9-50", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12, 's^-1'), n=0.39, Ea=(16, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product36 <=> product37 +""", +) + +entry( + index = 130, + label = "C7H7-3 <=> C7H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.25e+11, 's^-1'), n=0.16, Ea=(9.81, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 131, + label = "C7H7-5 <=> C7H7-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.51e+12, 's^-1'), n=0.26, Ea=(25.25, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 132, + label = "C7H7-7 <=> C7H7-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.85e+11, 's^-1'), n=0.49, Ea=(3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product46 <=> BENZYL +""", +) + +entry( + index = 133, + label = "C4H5 <=> C4H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.605e+12, 's^-1'), n=0.275, Ea=(32.899, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 134, + label = "C4H5-3 <=> C4H5-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.631e+12, 's^-1'), n=0.216, Ea=(46.951, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 135, + label = "C4H5-5 <=> C4H5-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.403e+13, 's^-1'), n=0.233, Ea=(17.146, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 136, + label = "C4H5-7 <=> C4H5-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.114e+13, 's^-1'), n=0.256, Ea=(8.237, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 137, + label = "C7H7-9 <=> C7H7-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+12, 's^-1'), n=0.14, Ea=(0.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 138, + label = "C7H7-11 <=> C7H7-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.24e+12, 's^-1'), n=0.31, Ea=(3.62, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 139, + label = "C7H7-13 <=> C7H7-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.98e+12, 's^-1'), n=0.5, Ea=(61, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 140, + label = "C7H7-15 <=> C7H7-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13, 's^-1'), n=0.15, Ea=(19.35, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py index b9aa239d51..ff73f0bcdd 100644 --- a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open_Rad_Addition" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,25 +22,25 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "R1_rad_R2_R3", group = "OR{R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 [C,O,S2s] u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 [C,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 3, + index = 2, label = "radadd_intra", group = """ @@ -49,244 +50,244 @@ ) entry( - index = 4, + index = 3, label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 9, + index = 5, label = "R4_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 13, + index = 6, label = "R4_T", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 17, + index = 7, label = "R4_B", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 21, + index = 8, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 22, + index = 9, label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 26, + index = 10, label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 30, + index = 11, label = "R5_DS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 34, + index = 12, label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 38, + index = 13, label = "R5_TS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 42, + index = 14, label = "R5_SB", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 46, + index = 15, label = "R5_BS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 50, + index = 16, label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 51, + index = 17, label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 52, + index = 18, label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 53, + index = 19, label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 57, + index = 20, label = "R6_SSM", group = """ @@ -294,14 +295,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 61, + index = 21, label = "R6_DSR", group = """ @@ -309,14 +310,14 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 62, + index = 22, label = "R6_DSS", group = """ @@ -324,14 +325,14 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 66, + index = 23, label = "R6_DSM", group = """ @@ -339,14 +340,14 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 70, + index = 24, label = "R6_TSR", group = """ @@ -354,14 +355,14 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 71, + index = 25, label = "R6_TSS", group = """ @@ -369,14 +370,14 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 75, + index = 26, label = "R6_TSM", group = """ @@ -384,14 +385,14 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 79, + index = 27, label = "R6_BSR", group = """ @@ -399,14 +400,14 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 80, + index = 28, label = "R6_BSS", group = """ @@ -414,14 +415,14 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 84, + index = 29, label = "R6_BSM", group = """ @@ -429,14 +430,14 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 88, + index = 30, label = "R6_SMS", group = """ @@ -444,14 +445,14 @@ 2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 92, + index = 31, label = "R6_SBB", group = """ @@ -459,14 +460,14 @@ 2 *4 Cb u0 {1,S} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *5 Cb u0 {3,B} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 96, + index = 32, label = "R6_BBS", group = """ @@ -474,78 +475,78 @@ 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 100, + index = 33, label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 101, + index = 34, label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 102, + index = 35, label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 103, + index = 36, label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 107, + index = 37, label = "R7_SSSM", group = """ @@ -554,46 +555,46 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 111, + index = 38, label = "R7_DSSR", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 112, + index = 39, label = "R7_DSSS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 116, + index = 40, label = "R7_DSSM", group = """ @@ -602,46 +603,46 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 120, + index = 41, label = "R7_TSSR", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 121, + index = 42, label = "R7_TSSS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 125, + index = 43, label = "R7_TSSM", group = """ @@ -650,46 +651,46 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 129, + index = 44, label = "R7_BSSR", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 130, + index = 45, label = "R7_BSSS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 134, + index = 46, label = "R7_BSSM", group = """ @@ -698,14 +699,14 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 138, + index = 47, label = "R7_RSMS", group = """ @@ -714,14 +715,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 139, + index = 48, label = "R7_SSMS", group = """ @@ -730,14 +731,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 143, + index = 49, label = "R7_DSMS", group = """ @@ -746,14 +747,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 147, + index = 50, label = "R7_TSMS", group = """ @@ -762,14 +763,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 151, + index = 51, label = "R7_BSMS", group = """ @@ -778,14 +779,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 155, + index = 52, label = "R7_SMSR", group = """ @@ -794,14 +795,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 156, + index = 53, label = "R7_SMSS", group = """ @@ -810,14 +811,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 160, + index = 54, label = "R7_SMSM", group = """ @@ -826,46 +827,46 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 164, + index = 55, label = "R7_BBSR", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cbf u0 {1,B} {3,B} +3 *6 Cb u0 {2,B} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 165, + index = 56, label = "R7_BBSS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cbf u0 {1,B} {3,B} +3 *6 Cb u0 {2,B} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 169, + index = 57, label = "R7_BBSM", group = """ @@ -874,554 +875,554 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 173, + index = 58, label = "R7_RSBB", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 174, + index = 59, label = "R7_SSBB", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 178, + index = 60, label = "R7_DSBB", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 182, + index = 61, label = "R7_TSBB", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 186, + index = 62, label = "R7_BSBB", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 190, + index = 63, label = "R7_SBBS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *6 Cbf u0 {2,B} {4,B} +4 *7 Cb u0 {3,B} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 194, + index = 64, label = "doublebond_intra", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} """, kinetics = None, ) entry( - index = 195, - label = "doublebond_intra_2H", + index = 65, + label = "doublebond_intra_NdNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 [Cs,O,S2s] u0 {2,S} +4 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 196, - label = "doublebond_intra_2H_pri", + index = 66, + label = "doublebond_intra_NdNd_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 197, - label = "doublebond_intra_2H_secNd", + index = 67, + label = "doublebond_intra_NdNd_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 198, - label = "doublebond_intra_2H_secDe", + index = 68, + label = "doublebond_intra_NdNd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 199, - label = "doublebond_intra_HNd", + index = 69, + label = "doublebond_intra_NdDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 [Cs,O,S2s] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 200, - label = "doublebond_intra_HNd_pri", + index = 70, + label = "doublebond_intra_NdDe_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 201, - label = "doublebond_intra_HNd_secNd", + index = 71, + label = "doublebond_intra_NdDe_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 202, - label = "doublebond_intra_HNd_secDe", + index = 72, + label = "doublebond_intra_NdDe_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 203, - label = "doublebond_intra_HDe", + index = 73, + label = "doublebond_intra_NdCd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 204, - label = "doublebond_intra_HDe_pri", + index = 74, + label = "doublebond_intra_NdCt_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 205, - label = "doublebond_intra_HCd_pri", + index = 75, + label = "doublebond_intra_DeDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 206, - label = "doublebond_intra_HCt_pri", + index = 76, + label = "doublebond_intra_DeDe_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 207, - label = "doublebond_intra_HDe_secNd", + index = 77, + label = "doublebond_intra_DeDe_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 208, - label = "doublebond_intra_HDe_secDe", + index = 78, + label = "doublebond_intra_DeDe_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 209, - label = "doublebond_intra_NdNd", + index = 79, + label = "doublebond_intra_HDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 [Cs,O,S2s] u0 {2,S} -4 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 210, - label = "doublebond_intra_NdNd_pri", + index = 80, + label = "doublebond_intra_HDe_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 211, - label = "doublebond_intra_NdNd_secNd", + index = 81, + label = "doublebond_intra_HDe_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 212, - label = "doublebond_intra_NdNd_secDe", + index = 82, + label = "doublebond_intra_HDe_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 213, - label = "doublebond_intra_NdDe", + index = 83, + label = "doublebond_intra_HCd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 [Cs,O,S2s] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 212, - label = "doublebond_intra_NdDe_pri", + index = 84, + label = "doublebond_intra_HCt_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 215, - label = "doublebond_intra_NdCd_pri", + index = 85, + label = "doublebond_intra_HNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 H u0 {2,S} 4 [Cs,O,S2s] u0 {2,S} -5 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 216, - label = "doublebond_intra_NdCt_pri", + index = 86, + label = "doublebond_intra_HNd_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 Ct u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 217, - label = "doublebond_intra_NdDe_secNd", + index = 87, + label = "doublebond_intra_HNd_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 214, - label = "doublebond_intra_NdDe_secDe", + index = 88, + label = "doublebond_intra_HNd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 215, - label = "doublebond_intra_DeDe", + index = 89, + label = "doublebond_intra_2H", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 216, - label = "doublebond_intra_DeDe_pri", + index = 90, + label = "doublebond_intra_2H_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 217, - label = "doublebond_intra_DeDe_secNd", + index = 91, + label = "doublebond_intra_2H_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 218, - label = "doublebond_intra_DeDe_secDe", + index = 92, + label = "doublebond_intra_2H_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 223, + index = 93, label = "carbonylbond_intra", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 [O,S2s] u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 [O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 224, - label = "carbonylbond_intra_H", + index = 94, + label = "carbonylbond_intra_De", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 [O,S2s] u0 px c0 {1,S} -3 H u0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 [O,S2s] u0 c0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 225, + index = 95, label = "carbonylbond_intra_Nd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 [O,S2s] u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 [O,S2s] u0 c0 {1,S} 3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 226, - label = "carbonylbond_intra_De", + index = 96, + label = "carbonylbond_intra_H", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 [O,S2s] u0 px c0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 [O,S2s] u0 c0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 227, + index = 97, label = "radadd_intra_cs", group = """ @@ -1431,127 +1432,127 @@ ) entry( - index = 228, - label = "radadd_intra_cs2H", + index = 98, + label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 229, - label = "radadd_intra_csHNd", + index = 99, + label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 230, - label = "radadd_intra_csHDe", + index = 100, + label = "radadd_intra_csNdCd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 231, - label = "radadd_intra_csHCd", + index = 101, + label = "radadd_intra_csNdCt", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 232, - label = "radadd_intra_csHCt", + index = 102, + label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Ct u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 233, - label = "radadd_intra_csNdNd", + index = 103, + label = "radadd_intra_csHDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 243, - label = "radadd_intra_csNdDe", + index = 104, + label = "radadd_intra_csHCd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 244, - label = "radadd_intra_csNdCd", + index = 105, + label = "radadd_intra_csHCt", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 Cd u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 245, - label = "radadd_intra_csNdCt", + index = 106, + label = "radadd_intra_csHNd", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 Ct u0 {1,S} +2 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 246, - label = "radadd_intra_csDeDe", + index = 107, + label = "radadd_intra_cs2H", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 234, + index = 108, label = "radadd_intra_O", group = """ @@ -1561,7 +1562,7 @@ ) entry( - index = 235, + index = 109, label = "radadd_intra_Cb", group = """ @@ -1571,7 +1572,7 @@ ) entry( - index = 236, + index = 110, label = "radadd_intra_cdsingle", group = """ @@ -1582,7 +1583,7 @@ ) entry( - index = 237, + index = 111, label = "radadd_intra_cdsingleH", group = """ @@ -1593,7 +1594,7 @@ ) entry( - index = 238, + index = 112, label = "radadd_intra_cdsingleNd", group = """ @@ -1604,7 +1605,7 @@ ) entry( - index = 239, + index = 113, label = "radadd_intra_cdsingleDe", group = """ @@ -1615,7 +1616,7 @@ ) entry( - index = 240, + index = 114, label = "radadd_intra_cddouble", group = """ @@ -1626,7 +1627,7 @@ ) entry( - index = 241, + index = 115, label = "radadd_intra_CO", group = """ @@ -1637,7 +1638,7 @@ ) entry( - index = 242, + index = 116, label = "radadd_intra_Ct", group = """ diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py new file mode 100644 index 0000000000..57de0163fb --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -0,0 +1,179 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exo_scission/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["Rn-Cs-Cb"], products=["Rn-Cs-Cb"], ownReverse=True) + +reversible = True +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['LOSE_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*3', '1'], +]) + +boundaryAtoms = ["*1", "*2"] + +entry( + index = 0, + label = "Rn-Cs-Cb", + group = +""" +1 *1 C u1 {2,S} +2 *3 C u0 {1,S} {3,S} +3 *2 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "rad", + group = +""" +1 *1 C u1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Cs-Cb", + group = +""" +1 *3 C u0 {2,S} +2 *2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "rad-Ct", + group = +""" +1 *1 C u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "rad-HH", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Rn-Cs-Cb +L1: rad + L2: rad-Ct + L2: rad-HH +L1: Cs-Cb +""" +) + +forbidden( + label = "1H_naphthalene_1", + group = +""" +1 *1 Cs u1 {2,S} {10,S} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} +4 Cb u0 {3,S} {5,B} {9,B} +5 Cb u0 {4,B} {6,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 *2 Cb u0 {4,B} {8,B} {10,S} +10 *3 C u0 {1,S} {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was +found for such a reaction. +""", +) + +forbidden( + label = "1H_naphthalene_2", + group = +""" +1 *1 Cs u1 {2,S} {10,S} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} +4 Cb u0 {3,S} {5,B} {9,B} +5 Cb u0 {4,B} {6,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 *2 Cb u0 {4,B} {8,B} {10,S} +10 *3 C u0 {1,S} {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was +found for such a reaction. +""", +) + +forbidden( + label = "Benzofulvenyl_1", + group = +""" +1 *1 C u1 {2,S} +2 *3 Cs u0 {1,S} {3,S} {10,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} {6,B} {10,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 *2 Cb u0 {2,S} {5,B} {9,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was +found for such a reaction. +""", +) + +forbidden( + label = "Benzofulvenyl_2", + group = +""" +1 *1 C u1 {2,S} +2 *3 Cs u0 {1,S} {3,S} {10,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} {6,B} {10,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 *2 Cb u0 {2,S} {5,B} {9,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was +found for such a reaction. +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/rules.py b/input/kinetics/families/Intra_R_Add_Exo_scission/rules.py new file mode 100644 index 0000000000..36c9bee500 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/rules.py @@ -0,0 +1,12 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exo_scission/rules" +shortDesc = u"" +longDesc = u""" +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') +""" diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt new file mode 100644 index 0000000000..e29e83295f --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt @@ -0,0 +1,88 @@ +C10H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *3 C u1 p0 c0 {1,S} {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} + +C10H9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *3 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py new file mode 100644 index 0000000000..475d8a1ec4 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exo_scission/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" +entry( + index = 0, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(7.179e+07, 's^-1'), n=1.101, Ea=(27.148, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C6H5_C4H4_all_TST_rates""", + longDesc = +u""" +Taken from entry: W1 <=> W14 +""", +) + +entry( + index = 1, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(7.809e+07, 's^-1'), n=1.057, Ea=(15.061, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C6H5_C4H4_all_TST_rates""", + longDesc = +u""" +Taken from entry: W14 <=> W1 +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index fdd6bff279..ab09a9ba6d 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open_Exo_Cycli_Radical" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*2', -1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,25 +22,25 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R4, R5, R6, R7plus}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,CO,CS,N] u0 {2,[D,T]} -2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {1,[D,T]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,N] u0 {2,[D,T,B]} +2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} """, kinetics = None, ) entry( - index = 3, + index = 2, label = "radadd_intra", group = """ @@ -49,72 +50,124 @@ ) entry( - index = 4, + index = 3, label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,CS,N] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {3,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "R4_S_D", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R4_S_(Cm)_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,CO] u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( index = 7, + label = "R4_S_(Cd)_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "R4_S_(CO)_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 9, label = "R4_S_T", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 8, + index = 10, + label = "R4_S_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 Cb u0 {2,S} {4,B} +4 *3 [Cb,Cbf] u0 c0 {3,B} +""", + kinetics = None, +) + +entry( + index = 11, label = "R4_S_CO", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 p2 c0 {3,D} +4 *3 O2d u0 p2 c0 {3,D} """, kinetics = None, ) entry( - index = 300, + index = 12, label = "R4_S_CS", group = """ @@ -127,59 +180,72 @@ ) entry( - index = 9, + index = 13, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} """, kinetics = None, ) entry( - index = 10, + index = 14, label = "R4_D_D", group = """ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 11, + index = 15, label = "R4_D_T", group = """ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 12, + index = 16, + label = "R4_D_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Cb u0 {2,S} {4,B} +4 *3 [Cb,Cbf] u0 c0 {3,B} +""", + kinetics = None, +) + +entry( + index = 17, label = "R4_D_CO", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CO u0 {2,S} {4,D} 4 *3 O2d u0 p2 c0 {3,D} """, kinetics = None, ) entry( - index = 301, + index = 18, label = "R4_D_CS", group = """ @@ -192,59 +258,72 @@ ) entry( - index = 13, + index = 19, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} """, kinetics = None, ) entry( - index = 14, + index = 20, label = "R4_T_D", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 15, + index = 21, label = "R4_T_T", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 16, + index = 22, + label = "R4_T_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 Cb u0 {2,S} {4,B} +4 *3 [Cb,Cbf] u0 c0 {3,B} +""", + kinetics = None, +) + +entry( + index = 23, label = "R4_T_CO", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CO u0 {2,S} {4,D} 4 *3 O2d u0 p2 c0 {3,D} """, kinetics = None, ) entry( - index = 302, + index = 24, label = "R4_T_CS", group = """ @@ -257,35 +336,35 @@ ) entry( - index = 21, + index = 25, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 22, + index = 26, label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 23, + index = 27, label = "R5_SS_D", group = """ @@ -293,13 +372,13 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 24, + index = 28, label = "R5_SS_T", group = """ @@ -307,13 +386,27 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 25, + index = 29, + label = "R5_SS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 30, label = "R5_SS_CO", group = """ @@ -321,13 +414,13 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 303, + index = 31, label = "R5_SS_CS", group = """ @@ -341,35 +434,35 @@ ) entry( - index = 22, + index = 32, label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} -3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} +3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 23, + index = 33, label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 27, + index = 34, label = "R5_SD_D", group = """ @@ -377,13 +470,13 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 28, + index = 35, label = "R5_SD_T", group = """ @@ -391,13 +484,27 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 29, + index = 36, + label = "R5_SD_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 37, label = "R5_SD_CO", group = """ @@ -405,13 +512,13 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 304, + index = 38, label = "R5_SD_CS", group = """ @@ -425,69 +532,83 @@ ) entry( - index = 30, - label = "R5_DS", + index = 39, + label = "R5_ST", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 31, - label = "R5_DS_D", + index = 40, + label = "R5_ST_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 32, - label = "R5_DS_T", + index = 41, + label = "R5_ST_T", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 33, - label = "R5_DS_CO", + index = 42, + label = "R5_ST_B", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 43, + label = "R5_ST_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 305, - label = "R5_DS_CS", + index = 44, + label = "R5_ST_CS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 CS u0 {3,S} {5,D} 5 *3 S2d u0 p2 c0 {4,D} """, @@ -495,106 +616,133 @@ ) entry( - index = 34, - label = "R5_ST", + index = 45, + label = "R5_SB", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 35, - label = "R5_ST_D", + index = 46, + label = "R5_MS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 47, + label = "R5_DS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 48, + label = "R5_DS_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 36, - label = "R5_ST_T", + index = 49, + label = "R5_DS_T", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 37, - label = "R5_ST_CO", + index = 50, + label = "R5_DS_B", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} """, kinetics = None, ) entry( - index = 306, - label = "R5_ST_CS", + index = 51, + label = "R5_DS_CO", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 p2 c0 {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) - entry( - index = 31, - label = "R5_MS", + index = 52, + label = "R5_DS_CS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 38, + index = 53, label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 39, + index = 54, label = "R5_TS_D", group = """ @@ -602,13 +750,13 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 40, + index = 55, label = "R5_TS_T", group = """ @@ -616,13 +764,27 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 41, + index = 56, + label = "R5_TS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 57, label = "R5_TS_CO", group = """ @@ -630,13 +792,13 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 307, + index = 58, label = "R5_TS_CS", group = """ @@ -650,81 +812,81 @@ ) entry( - index = 40, + index = 59, label = "R5_MM", group = """ -1 *1 Cd u1 {2,[B,D]} -2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} -3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Cd u1 {2,[B,D]} +2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} +3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 41, + index = 60, label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 51, + index = 61, label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 52, + index = 62, label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 53, + index = 63, label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 54, + index = 64, label = "R6_SSS_D", group = """ @@ -733,13 +895,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 55, + index = 65, label = "R6_SSS_T", group = """ @@ -748,13 +910,28 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 56, + index = 66, + label = "R6_SSS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 67, label = "R6_SSS_CO", group = """ @@ -763,13 +940,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 p2 c0 {5,D} +6 *3 O2d u0 p2 c0 {5,D} """, kinetics = None, ) entry( - index = 308, + index = 68, label = "R6_SSS_CS", group = """ @@ -784,22 +961,22 @@ ) entry( - index = 57, + index = 69, label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 58, + index = 70, label = "R6_SSM_D", group = """ @@ -808,13 +985,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 59, + index = 71, label = "R6_SSM_T", group = """ @@ -823,13 +1000,28 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 60, + index = 72, + label = "R6_SSM_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 73, label = "R6_SSM_CO", group = """ @@ -844,7 +1036,7 @@ ) entry( - index = 309, + index = 74, label = "R6_SSM_CS", group = """ @@ -859,52 +1051,52 @@ ) entry( - index = 52, + index = 75, label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 53, + index = 76, label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 62, + index = 77, label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 63, + index = 78, label = "R6_DSS_D", group = """ @@ -913,13 +1105,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 64, + index = 79, label = "R6_DSS_T", group = """ @@ -928,13 +1120,28 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 80, + label = "R6_DSS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} """, kinetics = None, ) entry( - index = 65, + index = 81, label = "R6_DSS_CO", group = """ @@ -943,13 +1150,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 p2 c0 {5,D} +6 *3 O2d u0 p2 c0 {5,D} """, kinetics = None, ) entry( - index = 310, + index = 82, label = "R6_DSS_CS", group = """ @@ -964,22 +1171,22 @@ ) entry( - index = 66, + index = 83, label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 67, + index = 84, label = "R6_DSM_D", group = """ @@ -988,13 +1195,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 68, + index = 85, label = "R6_DSM_T", group = """ @@ -1003,13 +1210,43 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 69, + index = 86, + label = "R6_DSB_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 87, + label = "R6_DSM_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 88, label = "R6_DSM_CO", group = """ @@ -1024,7 +1261,7 @@ ) entry( - index = 500, + index = 89, label = "R6_DSM_CS", group = """ @@ -1039,37 +1276,37 @@ ) entry( - index = 70, + index = 90, label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 71, + index = 91, label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 72, + index = 92, label = "R6_TSS_D", group = """ @@ -1078,13 +1315,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 73, + index = 93, label = "R6_TSS_T", group = """ @@ -1093,13 +1330,28 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 74, + index = 94, + label = "R6_TSS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 95, label = "R6_TSS_CO", group = """ @@ -1108,13 +1360,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 p2 c0 {5,D} +6 *3 O2d u0 p2 c0 {5,D} """, kinetics = None, ) entry( - index = 311, + index = 96, label = "R6_TSS_CS", group = """ @@ -1129,22 +1381,22 @@ ) entry( - index = 75, + index = 97, label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 76, + index = 98, label = "R6_TSM_D", group = """ @@ -1153,13 +1405,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 77, + index = 99, label = "R6_TSM_T", group = """ @@ -1168,13 +1420,28 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 78, + index = 100, + label = "R6_TSM_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 101, label = "R6_TSM_CO", group = """ @@ -1189,7 +1456,7 @@ ) entry( - index = 312, + index = 102, label = "R6_TSM_CS", group = """ @@ -1204,22 +1471,22 @@ ) entry( - index = 88, + index = 103, label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 89, + index = 104, label = "R6_SMS_D", group = """ @@ -1228,13 +1495,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 90, + index = 105, label = "R6_SMS_T", group = """ @@ -1243,13 +1510,28 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 91, + index = 106, + label = "R6_SMS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 107, label = "R6_SMS_CO", group = """ @@ -1264,7 +1546,7 @@ ) entry( - index = 313, + index = 108, label = "R6_SMS_CS", group = """ @@ -1279,93 +1561,93 @@ ) entry( - index = 75, + index = 109, label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 76, + index = 110, label = "R7plus", group = "OR{R7, R8, R9}", kinetics = None, ) entry( - index = 100, + index = 111, label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 101, + index = 112, label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 102, + index = 113, label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 103, + index = 114, label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 104, + index = 115, label = "R7_SSSS_D", group = """ @@ -1375,13 +1657,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 105, + index = 116, label = "R7_SSSS_T", group = """ @@ -1391,13 +1673,29 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 106, + index = 117, + label = "R7_SSSS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 118, label = "R7_SSSS_CO", group = """ @@ -1407,13 +1705,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 CO u0 {5,S} {7,D} -7 *3 O2d u0 p2 c0 {6,D} +7 *3 O2d u0 p2 c0 {6,D} """, kinetics = None, ) entry( - index = 314, + index = 119, label = "R7_SSSS_CS", group = """ @@ -1429,23 +1727,23 @@ ) entry( - index = 107, + index = 120, label = "R7_SSSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 108, + index = 121, label = "R7_SSSM_D", group = """ @@ -1455,13 +1753,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 109, + index = 122, label = "R7_SSSM_T", group = """ @@ -1471,13 +1769,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 110, + index = 123, + label = "R7_SSSM_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 124, label = "R7_SSSM_CO", group = """ @@ -1493,7 +1807,7 @@ ) entry( - index = 315, + index = 125, label = "R7_SSSM_CS", group = """ @@ -1509,55 +1823,55 @@ ) entry( - index = 88, + index = 126, label = "R7_MSSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 89, + index = 127, label = "R7_DSSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 112, + index = 128, label = "R7_DSSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 113, + index = 129, label = "R7_DSSS_D", group = """ @@ -1567,13 +1881,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 114, + index = 130, label = "R7_DSSS_T", group = """ @@ -1583,13 +1897,29 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 115, + index = 131, + label = "R7_DSSS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 132, label = "R7_DSSS_CO", group = """ @@ -1599,13 +1929,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 CO u0 {5,S} {7,D} -7 *3 O2d u0 p2 c0 {6,D} +7 *3 O2d u0 p2 c0 {6,D} """, kinetics = None, ) entry( - index = 316, + index = 133, label = "R7_DSSS_CS", group = """ @@ -1621,23 +1951,23 @@ ) entry( - index = 116, + index = 134, label = "R7_DSSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 117, + index = 135, label = "R7_DSSM_D", group = """ @@ -1647,13 +1977,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 118, + index = 136, label = "R7_DSSM_T", group = """ @@ -1663,13 +1993,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 119, + index = 137, + label = "R7_DSSM_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 138, label = "R7_DSSM_CO", group = """ @@ -1685,7 +2031,7 @@ ) entry( - index = 317, + index = 139, label = "R7_DSSM_CS", group = """ @@ -1701,39 +2047,39 @@ ) entry( - index = 120, + index = 140, label = "R7_TSSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 121, + index = 141, label = "R7_TSSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 122, + index = 142, label = "R7_TSSS_D", group = """ @@ -1743,13 +2089,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 123, + index = 143, label = "R7_TSSS_T", group = """ @@ -1759,13 +2105,29 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 124, + index = 144, + label = "R7_TSSS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 145, label = "R7_TSSS_CO", group = """ @@ -1775,13 +2137,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 CO u0 {5,S} {7,D} -7 *3 O2d u0 p2 c0 {6,D} +7 *3 O2d u0 p2 c0 {6,D} """, kinetics = None, ) entry( - index = 318, + index = 146, label = "R7_TSSS_CS", group = """ @@ -1797,23 +2159,23 @@ ) entry( - index = 125, + index = 147, label = "R7_TSSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 126, + index = 148, label = "R7_TSSM_D", group = """ @@ -1823,13 +2185,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 127, + index = 149, label = "R7_TSSM_T", group = """ @@ -1839,13 +2201,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 128, + index = 150, + label = "R7_TSSM_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 151, label = "R7_TSSM_CO", group = """ @@ -1861,7 +2239,7 @@ ) entry( - index = 319, + index = 152, label = "R7_TSSM_CS", group = """ @@ -1877,39 +2255,39 @@ ) entry( - index = 138, + index = 153, label = "R7_RSMS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 139, + index = 154, label = "R7_SSMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 140, + index = 155, label = "R7_SSMS_D", group = """ @@ -1919,13 +2297,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 141, + index = 156, label = "R7_SSMS_T", group = """ @@ -1935,13 +2313,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 142, + index = 157, + label = "R7_SSMS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 158, label = "R7_SSMS_CO", group = """ @@ -1957,7 +2351,7 @@ ) entry( - index = 320, + index = 159, label = "R7_SSMS_CS", group = """ @@ -1973,39 +2367,39 @@ ) entry( - index = 112, + index = 160, label = "R7_MSMS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 113, + index = 161, label = "R7_DSMS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 144, + index = 162, label = "R7_DSMS_D", group = """ @@ -2015,13 +2409,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 145, + index = 163, label = "R7_DSMS_T", group = """ @@ -2031,13 +2425,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 146, + index = 164, + label = "R7_DSMS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 165, label = "R7_DSMS_CO", group = """ @@ -2053,7 +2463,7 @@ ) entry( - index = 321, + index = 166, label = "R7_DSMS_CS", group = """ @@ -2069,23 +2479,23 @@ ) entry( - index = 147, + index = 167, label = "R7_TSMS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 148, + index = 168, label = "R7_TSMS_D", group = """ @@ -2095,13 +2505,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 149, + index = 169, label = "R7_TSMS_T", group = """ @@ -2111,13 +2521,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 150, + index = 170, + label = "R7_TSMS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 171, label = "R7_TSMS_CO", group = """ @@ -2133,7 +2559,7 @@ ) entry( - index = 322, + index = 172, label = "R7_TSMS_CS", group = """ @@ -2148,41 +2574,40 @@ kinetics = None, ) - entry( - index = 155, + index = 173, label = "R7_SMSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 156, + index = 174, label = "R7_SMSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 157, + index = 175, label = "R7_SMSS_D", group = """ @@ -2192,13 +2617,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 158, + index = 176, label = "R7_SMSS_T", group = """ @@ -2208,13 +2633,29 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 159, + index = 177, + label = "R7_SMSS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 178, label = "R7_SMSS_CO", group = """ @@ -2230,7 +2671,7 @@ ) entry( - index = 323, + index = 179, label = "R7_SMSS_CS", group = """ @@ -2246,23 +2687,23 @@ ) entry( - index = 160, + index = 180, label = "R7_SMSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 161, + index = 181, label = "R7_SMSM_D", group = """ @@ -2272,13 +2713,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 162, + index = 182, label = "R7_SMSM_T", group = """ @@ -2288,13 +2729,29 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 163, + index = 183, + label = "R7_SMSM_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 184, label = "R7_SMSM_CO", group = """ @@ -2310,7 +2767,7 @@ ) entry( - index = 324, + index = 185, label = "R7_SMSM_CS", group = """ @@ -2325,108 +2782,107 @@ kinetics = None, ) - entry( - index = 130, + index = 186, label = "R7_MMSR", group = """ -1 *1 [Cb,Cd] u1 {2,[B,D]} -2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} -3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 [Cb,Cd] u1 {2,[B,D]} +2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} +3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 131, + index = 187, label = "R7_RSMM", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} -4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} -5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} +4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} +5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 132, + index = 188, label = "R7_SMMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} -3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} +3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} +4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 133, + index = 189, label = "R8", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,CS,N] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {7,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,Cb,CO,CS,N] u0 {6,S} {8,[D,T,B]} +8 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {7,[D,T,B]} """, kinetics = None, ) entry( - index = 134, + index = 190, label = "R9", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,CS,N] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,Cb,CO,CS,N] u0 {7,S} {9,[D,T,B]} +9 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {8,[D,T,B]} """, kinetics = None, ) entry( - index = 194, + index = 191, label = "doublebond_intra", group = """ 1 *2 Cd u0 {2,D} -2 *3 [Cd,Cdd] u0 px c0 {1,D} +2 *3 [Cd,Cdd] u0 c0 {1,D} """, kinetics = None, ) entry( - index = 195, + index = 192, label = "doublebond_intra_2H", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -2434,12 +2890,12 @@ ) entry( - index = 196, + index = 193, label = "doublebond_intra_2H_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2448,12 +2904,12 @@ ) entry( - index = 197, + index = 194, label = "doublebond_intra_2H_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2462,12 +2918,12 @@ ) entry( - index = 198, + index = 195, label = "doublebond_intra_2H_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2476,12 +2932,12 @@ ) entry( - index = 199, + index = 196, label = "doublebond_intra_HNd", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -2489,12 +2945,12 @@ ) entry( - index = 200, + index = 197, label = "doublebond_intra_HNd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2503,12 +2959,12 @@ ) entry( - index = 201, + index = 198, label = "doublebond_intra_HNd_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2517,12 +2973,12 @@ ) entry( - index = 202, + index = 199, label = "doublebond_intra_HNd_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2531,12 +2987,12 @@ ) entry( - index = 203, + index = 200, label = "doublebond_intra_HDe", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -2544,12 +3000,12 @@ ) entry( - index = 204, + index = 201, label = "doublebond_intra_HDe_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2558,12 +3014,12 @@ ) entry( - index = 205, + index = 202, label = "doublebond_intra_HCd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 Cd u0 {2,S} @@ -2572,12 +3028,12 @@ ) entry( - index = 206, + index = 203, label = "doublebond_intra_HCt_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 Ct u0 {2,S} @@ -2586,12 +3042,12 @@ ) entry( - index = 207, + index = 204, label = "doublebond_intra_HDe_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2600,12 +3056,12 @@ ) entry( - index = 208, + index = 205, label = "doublebond_intra_HDe_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2614,12 +3070,12 @@ ) entry( - index = 209, + index = 206, label = "doublebond_intra_NdNd", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -2627,12 +3083,12 @@ ) entry( - index = 210, + index = 207, label = "doublebond_intra_NdNd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2641,12 +3097,12 @@ ) entry( - index = 211, + index = 208, label = "doublebond_intra_NdNd_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2655,12 +3111,12 @@ ) entry( - index = 212, + index = 209, label = "doublebond_intra_NdNd_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2669,12 +3125,12 @@ ) entry( - index = 213, + index = 210, label = "doublebond_intra_NdDe", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -2682,12 +3138,12 @@ ) entry( - index = 212, + index = 211, label = "doublebond_intra_NdDe_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2696,12 +3152,12 @@ ) entry( - index = 215, + index = 212, label = "doublebond_intra_NdCd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Cd u0 {2,S} @@ -2710,12 +3166,12 @@ ) entry( - index = 216, + index = 213, label = "doublebond_intra_NdCt_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Ct u0 {2,S} @@ -2724,12 +3180,12 @@ ) entry( - index = 217, + index = 214, label = "doublebond_intra_NdDe_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2738,12 +3194,12 @@ ) entry( - index = 214, + index = 215, label = "doublebond_intra_NdDe_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2752,12 +3208,12 @@ ) entry( - index = 215, + index = 216, label = "doublebond_intra_DeDe", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -2765,12 +3221,12 @@ ) entry( - index = 216, + index = 217, label = "doublebond_intra_DeDe_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2779,12 +3235,12 @@ ) entry( - index = 217, + index = 218, label = "doublebond_intra_DeDe_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2793,12 +3249,12 @@ ) entry( - index = 218, + index = 219, label = "doublebond_intra_DeDe_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2807,77 +3263,122 @@ ) entry( - index = 219, + index = 220, label = "triplebond_intra", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} +2 *3 Ct u0 c0 {1,T} """, kinetics = None, ) entry( - index = 220, + index = 221, label = "triplebond_intra_H", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 221, + index = 222, label = "triplebond_intra_Nd", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 222, + index = 223, label = "triplebond_intra_De", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 223, + index = 224, + label = "benzenebond_intra", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 [Cb,Cbf] u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 225, + label = "benzenebond_intra_CbCb", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 226, + label = "benzenebond_intra_CbCbH", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "benzenebond_intra_CbCbf", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cbf u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 228, label = "carbonylbond_intra", group = """ -1 *2 CO u0 {2,D} +1 *2 CO u0 {2,D} 2 *3 O2d u0 p2 c0 {1,D} """, kinetics = None, ) entry( - index = 224, + index = 229, label = "carbonylbond_intra_H", group = """ -1 *2 CO u0 {2,D} {3,S} +1 *2 CO u0 {2,D} {3,S} 2 *3 O2d u0 p2 c0 {1,D} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 225, + index = 230, label = "carbonylbond_intra_Nd", group = """ @@ -2889,7 +3390,7 @@ ) entry( - index = 226, + index = 231, label = "carbonylbond_intra_De", group = """ @@ -2901,7 +3402,7 @@ ) entry( - index = 227, + index = 232, label = "radadd_intra_cs", group = """ @@ -2911,7 +3412,7 @@ ) entry( - index = 228, + index = 233, label = "radadd_intra_cs2H", group = """ @@ -2923,7 +3424,7 @@ ) entry( - index = 229, + index = 234, label = "radadd_intra_csHNd", group = """ @@ -2935,7 +3436,7 @@ ) entry( - index = 230, + index = 235, label = "radadd_intra_csHDe", group = """ @@ -2947,7 +3448,7 @@ ) entry( - index = 235, + index = 236, label = "radadd_intra_csHCd", group = """ @@ -2959,7 +3460,7 @@ ) entry( - index = 236, + index = 237, label = "radadd_intra_csHCt", group = """ @@ -2971,7 +3472,19 @@ ) entry( - index = 237, + index = 238, + label = "radadd_intra_csHCb", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, label = "radadd_intra_csNdNd", group = """ @@ -2983,7 +3496,7 @@ ) entry( - index = 232, + index = 240, label = "radadd_intra_csNdDe", group = """ @@ -2995,7 +3508,7 @@ ) entry( - index = 239, + index = 241, label = "radadd_intra_csNdCd", group = """ @@ -3007,7 +3520,7 @@ ) entry( - index = 240, + index = 242, label = "radadd_intra_csNdCt", group = """ @@ -3019,7 +3532,7 @@ ) entry( - index = 241, + index = 243, label = "radadd_intra_csDeDe", group = """ @@ -3031,7 +3544,7 @@ ) entry( - index = 234, + index = 244, label = "radadd_intra_O", group = """ @@ -3041,7 +3554,7 @@ ) entry( - index = 235, + index = 245, label = "radadd_intra_Cb", group = """ @@ -3051,7 +3564,7 @@ ) entry( - index = 236, + index = 246, label = "radadd_intra_cdsingle", group = """ @@ -3062,7 +3575,7 @@ ) entry( - index = 237, + index = 247, label = "radadd_intra_cdsingleH", group = """ @@ -3073,7 +3586,7 @@ ) entry( - index = 238, + index = 248, label = "radadd_intra_cdsingleNd", group = """ @@ -3084,7 +3597,18 @@ ) entry( - index = 239, + index = 249, + label = "radadd_intra_cd_Cs", + group = +""" +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 250, label = "radadd_intra_cdsingleDe", group = """ @@ -3095,7 +3619,7 @@ ) entry( - index = 240, + index = 251, label = "radadd_intra_cddouble", group = """ @@ -3106,7 +3630,7 @@ ) entry( - index = 241, + index = 252, label = "radadd_intra_CO", group = """ @@ -3117,7 +3641,7 @@ ) entry( - index = 242, + index = 253, label = "radadd_intra_Ct", group = """ @@ -3133,45 +3657,57 @@ L2: R4 L3: R4_S L4: R4_S_D + L5: R4_S_(Cm)_D + L6: R4_S_(Cd)_D + L6: R4_S_(CO)_D L4: R4_S_T + L4: R4_S_B L4: R4_S_CO L4: R4_S_CS L3: R4_D L4: R4_D_D L4: R4_D_T + L4: R4_D_B L4: R4_D_CO L4: R4_D_CS L3: R4_T L4: R4_T_D L4: R4_T_T + L4: R4_T_B L4: R4_T_CO L4: R4_T_CS L2: R5 L3: R5_SS L4: R5_SS_D L4: R5_SS_T + L4: R5_SS_B L4: R5_SS_CO L4: R5_SS_CS L3: R5_SM L4: R5_SD L5: R5_SD_D L5: R5_SD_T + L5: R5_SD_B L5: R5_SD_CO L5: R5_SD_CS L4: R5_ST L5: R5_ST_D L5: R5_ST_T + L5: R5_ST_B L5: R5_ST_CO L5: R5_ST_CS + L4: R5_SB L3: R5_MS L4: R5_DS L5: R5_DS_D L5: R5_DS_T + L5: R5_DS_B L5: R5_DS_CO L5: R5_DS_CS L4: R5_TS L5: R5_TS_D L5: R5_TS_T + L5: R5_TS_B L5: R5_TS_CO L5: R5_TS_CS L3: R5_MM @@ -3181,11 +3717,13 @@ L5: R6_SSS L6: R6_SSS_D L6: R6_SSS_T + L6: R6_SSS_B L6: R6_SSS_CO L6: R6_SSS_CS L5: R6_SSM L6: R6_SSM_D L6: R6_SSM_T + L6: R6_SSM_B L6: R6_SSM_CO L6: R6_SSM_CS L4: R6_MSR @@ -3193,27 +3731,33 @@ L6: R6_DSS L7: R6_DSS_D L7: R6_DSS_T + L7: R6_DSS_B L7: R6_DSS_CO L7: R6_DSS_CS L6: R6_DSM L7: R6_DSM_D L7: R6_DSM_T + L8: R6_DSB_T + L7: R6_DSM_B L7: R6_DSM_CO L7: R6_DSM_CS L5: R6_TSR L6: R6_TSS L7: R6_TSS_D L7: R6_TSS_T + L7: R6_TSS_B L7: R6_TSS_CO L7: R6_TSS_CS L6: R6_TSM L7: R6_TSM_D L7: R6_TSM_T + L7: R6_TSM_B L7: R6_TSM_CO L7: R6_TSM_CS L3: R6_SMS L4: R6_SMS_D L4: R6_SMS_T + L4: R6_SMS_B L4: R6_SMS_CO L4: R6_SMS_CS L3: R6_SMM @@ -3224,11 +3768,13 @@ L6: R7_SSSS L7: R7_SSSS_D L7: R7_SSSS_T + L7: R7_SSSS_B L7: R7_SSSS_CO L7: R7_SSSS_CS L6: R7_SSSM L7: R7_SSSM_D L7: R7_SSSM_T + L7: R7_SSSM_B L7: R7_SSSM_CO L7: R7_SSSM_CS L5: R7_MSSR @@ -3236,50 +3782,59 @@ L7: R7_DSSS L8: R7_DSSS_D L8: R7_DSSS_T + L8: R7_DSSS_B L8: R7_DSSS_CO L8: R7_DSSS_CS L7: R7_DSSM L8: R7_DSSM_D L8: R7_DSSM_T + L8: R7_DSSM_B L8: R7_DSSM_CO L8: R7_DSSM_CS L6: R7_TSSR L7: R7_TSSS L8: R7_TSSS_D L8: R7_TSSS_T + L8: R7_TSSS_B L8: R7_TSSS_CO L8: R7_TSSS_CS L7: R7_TSSM L8: R7_TSSM_D L8: R7_TSSM_T + L8: R7_TSSM_B L8: R7_TSSM_CO L8: R7_TSSM_CS L4: R7_RSMS L5: R7_SSMS L6: R7_SSMS_D L6: R7_SSMS_T + L6: R7_SSMS_B L6: R7_SSMS_CO L6: R7_SSMS_CS L5: R7_MSMS L6: R7_DSMS L7: R7_DSMS_D L7: R7_DSMS_T + L7: R7_DSMS_B L7: R7_DSMS_CO L7: R7_DSMS_CS L6: R7_TSMS L7: R7_TSMS_D L7: R7_TSMS_T + L7: R7_TSMS_B L7: R7_TSMS_CO L7: R7_TSMS_CS L4: R7_SMSR L5: R7_SMSS L6: R7_SMSS_D L6: R7_SMSS_T + L6: R7_SMSS_B L6: R7_SMSS_CO L6: R7_SMSS_CS L5: R7_SMSM L6: R7_SMSM_D L6: R7_SMSM_T + L6: R7_SMSM_B L6: R7_SMSM_CO L6: R7_SMSM_CS L4: R7_MMSR @@ -3321,6 +3876,10 @@ L3: triplebond_intra_H L3: triplebond_intra_Nd L3: triplebond_intra_De + L2: benzenebond_intra + L3: benzenebond_intra_CbCb + L4: benzenebond_intra_CbCbH + L3: benzenebond_intra_CbCbf L2: carbonylbond_intra L3: carbonylbond_intra_H L3: carbonylbond_intra_Nd @@ -3332,6 +3891,7 @@ L3: radadd_intra_csHDe L4: radadd_intra_csHCd L4: radadd_intra_csHCt + L4: radadd_intra_csHCb L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L4: radadd_intra_csNdCd @@ -3342,6 +3902,7 @@ L2: radadd_intra_cdsingle L3: radadd_intra_cdsingleH L3: radadd_intra_cdsingleNd + L4: radadd_intra_cd_Cs L3: radadd_intra_cdsingleDe L2: radadd_intra_cddouble L2: radadd_intra_CO @@ -3376,3 +3937,48 @@ """, ) +forbidden( + label = "cyclic_1", + group = +""" +1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} +2 *3 R!H u0 r1 {1,[D,T,B]} +3 *1 R!H u1 r1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. +""", +) + +forbidden( + label = "cyclic_2", + group = +""" +1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} +2 *3 R!H u0 r1 {1,[D,T,B]} +3 *4 R!H u0 r1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. +""", +) + +forbidden( + label = "cyclic_3", + group = +""" +1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} +2 *3 R!H u0 r1 {1,[D,T,B]} +3 *5 R!H u0 r1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py index 216f091bae..b7a0344393 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py @@ -36,7 +36,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -50,7 +50,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -64,7 +64,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -78,7 +78,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -106,7 +106,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", longDesc = u""" @@ -139,7 +139,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -154,7 +154,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -169,7 +169,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -184,7 +184,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -199,7 +199,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -214,7 +214,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -229,7 +229,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -244,7 +244,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -259,7 +259,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -274,7 +274,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 821""", ) @@ -289,7 +289,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 822""", ) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index 2d5dcf0e8b..34049a44cc 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -1,49 +1,320 @@ -C10H11 +C10H7-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} -5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {17,S} -7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} -8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +1 *3 C u1 p0 c0 {8,D} {11,S} +2 C u0 p0 c0 {3,B} {6,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 *1 C u0 p0 c0 {7,D} {8,S} {17,S} +5 C u0 p0 c0 {3,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {12,S} +7 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} +9 *6 C u0 p0 c0 {5,B} {7,S} {10,B} +10 *5 C u0 p0 c0 {6,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} + +C10H7-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,T} {11,S} +2 *1 C u1 p0 c0 {4,D} {12,S} +3 *2 C u0 p0 c0 {1,T} {9,S} +4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C10H9-8 +multiplicity 2 +1 C u0 p0 c0 {5,D} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *1 C u0 p0 c0 {9,D} {10,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} -C10H9-2 +C7H9-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} -3 *3 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {17,S} -8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} -9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} +1 *3 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 *5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C9H9-12 +multiplicity 2 +1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {4,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 *4 C u0 p0 c0 {5,B} {7,B} {8,S} +7 *5 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *1 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-10 +multiplicity 2 +1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {4,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 *4 C u0 p0 c0 {4,B} {7,B} {8,S} +7 *1 C u0 p0 c0 {5,B} {6,B} {9,S} +8 *5 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-11 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} +2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} +9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} + +C9H11-4 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C9H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C9H11-3 +multiplicity 2 +1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H9-2 +multiplicity 2 +1 *3 C u1 p0 c0 {6,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {3,D} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C10H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {5,B} {10,B} +4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {9,B} {15,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C9H9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {9,S} +2 *4 C u0 p0 c0 {1,D} {8,S} {10,S} +3 C u0 p0 c0 {4,B} {6,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 *3 C u0 p0 c0 {3,B} {8,B} {11,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 *2 C u0 p0 c0 {2,S} {6,B} {7,B} +9 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} + +C10H9-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {10,S} +3 *1 C u1 p0 c0 {10,S} {12,S} {13,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {9,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {10,S} +10 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} +C9H11 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {11,S} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 *3 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 *1 C u1 p0 c0 {8,S} {9,S} {15,S} +7 *2 C u0 p0 c0 {4,B} {5,B} {9,S} +8 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +9 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + C10H9 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -66,24 +337,235 @@ multiplicity 2 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {9,S} -C7H9 +C9H9-8 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {7,D} {10,S} {11,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} +6 C u0 p0 c0 {4,D} {9,S} {16,S} +7 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {8,B} +2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *1 C u0 p0 c0 {7,D} {9,S} {15,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {8,S} {12,S} {13,S} +2 C u0 p0 c0 {8,D} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 *4 C u0 p0 c0 {1,S} {2,D} {9,S} +9 *2 C u0 p0 c0 {6,B} {7,B} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {7,D} {10,S} {11,S} +2 C u0 p0 c0 {3,D} {4,S} {13,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} +6 C u0 p0 c0 {4,D} {9,S} {16,S} +7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {10,S} {11,S} +3 C u0 p0 c0 {5,B} {6,B} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {4,B} {16,S} +6 *3 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {13,S} +8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} +9 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C6H9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *4 C u0 p0 c0 {7,D} {9,S} {15,S} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {7,D} {10,S} +2 C u0 p0 c0 {3,B} {5,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {8,B} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *2 C u0 p0 c0 {5,B} {6,B} {7,S} +9 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C10H9-11 +multiplicity 2 +1 *1 C u1 p0 c0 {3,D} {10,S} +2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {13,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {6,B} {8,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {1,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {4,S} + +C10H9-10 +multiplicity 2 +1 C u0 p0 c0 {5,D} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *4 C u0 p0 c0 {9,D} {10,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {8,D} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} C7H9-4 multiplicity 2 @@ -104,6 +586,28 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +C10H9-12 +multiplicity 2 +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {14,S} +3 C u0 p0 c0 {2,B} {4,B} {15,S} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {9,S} +9 *1 C u0 p0 c0 {7,D} {8,S} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + C7H9-2 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} @@ -142,6 +646,52 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +C10H11-8 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {7,D} {12,S} +2 *6 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {4,D} {6,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {15,S} +7 *5 C u0 p0 c0 {1,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H9-16 +multiplicity 2 +1 *3 C u1 p0 c0 {7,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 *4 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + C10H11-3 multiplicity 2 1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} @@ -238,6 +788,30 @@ multiplicity 2 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} +C10H11-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 *7 C u0 p0 c0 {4,S} {7,D} {16,S} +4 *6 C u0 p0 c0 {2,D} {3,S} {17,S} +5 C u0 p0 c0 {6,S} {8,D} {15,S} +6 *3 C u0 p0 c0 {5,S} {9,D} {13,S} +7 *5 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + C10H11-6 multiplicity 2 1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} @@ -262,3 +836,283 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} +C10H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {9,D} {11,S} +2 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +3 *2 C u0 p0 c0 {2,D} {9,S} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +10 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {3,S} + +C10H9-4 +multiplicity 2 +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 *4 C u0 p0 c0 {7,D} {8,S} {17,S} +7 *1 C u0 p0 c0 {6,D} {10,S} {18,S} +8 *6 C u0 p0 c0 {4,B} {6,S} {9,B} +9 *5 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-7 +multiplicity 2 +1 *1 C u1 p0 c0 {9,D} {11,S} +2 C u0 p0 c0 {3,D} {12,S} {13,S} +3 C u0 p0 c0 {2,D} {9,S} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 *3 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {3,S} + +C10H9-6 +multiplicity 2 +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {14,S} +3 C u0 p0 c0 {2,B} {4,B} {15,S} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 *1 C u0 p0 c0 {9,D} {10,S} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {9,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {3,D} {11,S} +2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} + +C10H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +3 *3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C7H9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H9-9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {4,D} +2 C u0 p0 c0 {3,D} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,D} {14,S} +4 *4 C u0 p0 c0 {1,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {8,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {9,B} {18,S} +8 *3 C u0 p0 c0 {5,B} {10,B} {15,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 *2 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C10H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {8,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {7,B} {12,S} +4 *5 C u0 p0 c0 {6,D} {8,S} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {14,S} +6 *6 C u0 p0 c0 {4,D} {9,S} {15,S} +7 C u0 p0 c0 {3,B} {10,B} {16,S} +8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} +9 *4 C u0 p0 c0 {5,B} {6,S} {10,B} +10 *1 C u0 p0 c0 {7,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} + +C7H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {3,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *7 C u0 p0 c0 {5,D} {7,S} {12,S} +7 *6 C u0 p0 c0 {4,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} + +C10H9-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {10,S} +3 C u0 p0 c0 {4,B} {6,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {9,B} {12,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 *1 C u1 p0 c0 {9,S} {10,S} {17,S} +9 C u0 p0 c0 {6,B} {7,B} {8,S} +10 *4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-14 +multiplicity 2 +1 *3 C u1 p0 c0 {7,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 *1 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 602148b289..7a0019be21 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.32e+10, 's^-1'), n=0.35, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.95e+12, 's^-1'), n=0.12, Ea=(3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -35,14 +33,12 @@ """, ) - - entry( - index = 3, + index = 2, label = "C10H11 <=> C10H11-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -51,11 +47,11 @@ ) entry( - index = 4, + index = 3, label = "C10H11-3 <=> C10H11-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -64,11 +60,11 @@ ) entry( - index = 5, + index = 4, label = "C10H11-5 <=> C10H11-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -76,18 +72,499 @@ """, ) - +entry( + index = 5, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: prod2 <=> prod5 +""", +) entry( index = 6, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.311e+09, 's^-1'), n=0.537, Ea=(2.307, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W5 <=> W8 +""", +) + +entry( + index = 7, + label = "C10H7 <=> C10H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.67, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + longDesc = +u""" +Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. +Rate-limiting step is trans-cis isomerization of the adduct, calculated by Zach Buras using CBS-QB3. +From kinetics library: First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective +Taken from entry: i2_trans <=> i3 +""", +) + +entry( + index = 8, + label = "C9H9 <=> C9H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 9, + label = "C9H9-3 <=> C9H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 10, + label = "C9H9-5 <=> C9H9-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 11, + label = "C9H9-7 <=> C9H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 12, + label = "C9H9-9 <=> C9H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 13, + label = "C9H9-11 <=> C9H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 14, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.69, Ea=(20.376, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 15, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.423e+09, 's^-1'), n=0.834, Ea=(24.235, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 16, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.233e+11, 's^-1'), n=0.39, Ea=(35.846, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 17, + label = "C10H9-11 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.126e+14, 's^-1'), n=-0.355, Ea=(28.539, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 18, + label = "C10H9-13 <=> C10H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.881e+08, 's^-1'), n=1.062, Ea=(16.546, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 19, + label = "C10H9-15 <=> C10H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.443e+10, 's^-1'), n=0.474, Ea=(23.82, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 20, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'E. E. Dames'", "'S. S. Merchant'", "'G. Liu'", "'R. M. I. Elsamra'", "'W. H. Green'"], + title = 'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', + journal = "'Journal of Physical Chemistry A'", + volume = "'119(28)'", + pages = """'7325-7338'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +Calculations done at CCSD(T)-F12a/cc-pVTZ-F12//M08SO/MG3S level of theory +From kinetics library: 2015_Buras_C2H3_C4H6_highP +""", +) + +entry( + index = 21, + label = "C9H11 <=> C9H11-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 22, + label = "C9H11-3 <=> C9H11-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 23, + label = "C10H7-3 <=> C10H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W1 <=> W3_6 +""", +) + +entry( + index = 24, label = "C10H9 <=> C10H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H Taken from entry: prod2 <=> prod5 """, ) +entry( + index = 25, + label = "C10H11-7 <=> C10H11-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.36e+10, 's^-1'), n=0.44, Ea=(32.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt16 <=> pdt17 +""", +) + +entry( + index = 26, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt55 <=> pdt58 +""", +) + +entry( + index = 27, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.95e+10, 's^-1'), n=0.53, Ea=(31.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product16 <=> product5 +""", +) + diff --git a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py index e2a7eac74d..2211eec5c2 100644 --- a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py @@ -11,6 +11,7 @@ reverse = "ringopening" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*2'], ['CHANGE_BOND', '*3', 1, '*4'], @@ -21,23 +22,23 @@ ]) entry( - index = 1, + index = 0, label = "cyclohexene", group = "OR{cyclohexene_1inring, cyclohexene_2inring, cyclohexene_3inring, cyclohexene_4inring}", kinetics = None, ) entry( - index = 2, + index = 1, label = "cyclohexene_1inring", group = """ -1 *1 R!H u0 px c0 {6,S} {2,S} {8,S} {9,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {10,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {7,S} -6 *6 R!H u0 px c0 {1,S} {5,S} +1 *1 R!H u0 c0 {2,S} {6,S} {8,S} {9,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {10,S} +5 *5 R!H u0 c0 {4,S} {6,S} {7,S} +6 *6 R!H u0 c0 {1,S} {5,S} 7 R!H u0 {4,S} {5,S} 8 *7 R u0 {1,S} 9 *8 R u0 {1,S} @@ -47,64 +48,64 @@ ) entry( - index = 3, + index = 2, label = "cyclohexene_2inring", group = """ -1 *1 R!H u0 px c0 {2,S} {6,S} {9,S} {10,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {11,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {8,S} -6 *6 R!H u0 px c0 {1,S} {5,S} -7 R!H u0 {4,S} {8,[S,D]} -8 R!H u0 {5,S} {7,[S,D]} -9 *7 R u0 {1,S} -10 *8 R u0 {1,S} -11 *9 R u0 {4,S} +1 *1 R!H u0 c0 {2,S} {6,S} {9,S} {10,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {11,S} +5 *5 R!H u0 c0 {4,S} {6,S} {8,S} +6 *6 R!H u0 c0 {1,S} {5,S} +7 R!H u0 {4,S} {8,[S,D]} +8 R!H u0 {5,S} {7,[S,D]} +9 *7 R u0 {1,S} +10 *8 R u0 {1,S} +11 *9 R u0 {4,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "cyclohexene_3inring", group = """ -1 *1 R!H u0 px c0 {2,S} {6,S} {10,S} {11,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {12,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {9,S} -6 *6 R!H u0 px c0 {1,S} {5,S} -7 R!H u0 {4,S} {8,[S,D]} -8 R!H u0 {7,[S,D]} {9,[S,D]} -9 R!H u0 {5,S} {8,[S,D]} -10 *7 R u0 {1,S} -11 *8 R u0 {1,S} -12 *9 R u0 {4,S} +1 *1 R!H u0 c0 {2,S} {6,S} {10,S} {11,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {12,S} +5 *5 R!H u0 c0 {4,S} {6,S} {9,S} +6 *6 R!H u0 c0 {1,S} {5,S} +7 R!H u0 {4,S} {8,[S,D]} +8 R!H u0 {7,[S,D]} {9,[S,D]} +9 R!H u0 {5,S} {8,[S,D]} +10 *7 R u0 {1,S} +11 *8 R u0 {1,S} +12 *9 R u0 {4,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "cyclohexene_4inring", group = """ -1 *1 R!H u0 px c0 {2,S} {6,S} {11,S} {12,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {13,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {10,S} -6 *6 R!H u0 px c0 {1,S} {5,S} +1 *1 R!H u0 c0 {2,S} {6,S} {11,S} {12,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {13,S} +5 *5 R!H u0 c0 {4,S} {6,S} {10,S} +6 *6 R!H u0 c0 {1,S} {5,S} 7 R!H u0 {4,S} {8,[S,D]} 8 R!H u0 {7,[S,D]} {9,[S,D]} 9 R!H u0 {8,[S,D]} {10,[S,D]} 10 R!H u0 {5,S} {9,[S,D]} -11 *7 R u0 {1,S} -12 *8 R u0 {1,S} -13 *9 R u0 {4,S} +11 *7 R u0 {1,S} +12 *8 R u0 {1,S} +13 *9 R u0 {4,S} """, kinetics = None, ) @@ -120,25 +121,16 @@ ) forbidden( - label = "two5rings", + label = "bicyclohepta13diene", group = """ -1 C u0 {2,S} {4,S} {5,S} {10,S} -2 *4 C u0 {1,S} {3,S} {16,S} -3 *3 C u0 {2,S} {6,S} {11,D} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {3,S} -7 *1 C u0 {8,S} {11,S} {12,S} -8 *6 C u0 {7,S} {9,S} {13,S} -9 *5 C u0 {8,S} {10,S} {14,S} -10 C u0 {1,S} {9,S} {11,S} {15,S} -11 *2 C u0 {3,D} {7,S} {10,S} -12 H u0 {7,S} -13 H u0 {8,S} -14 H u0 {9,S} -15 H u0 {10,S} -16 H u0 {2,S} +1 *3 R!H u0 {2,[D,T]} {4,S} +2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} +3 *1 R!H u0 {2,S} {7,S} +4 *4 R!H u0 {1,S} {5,[D,T]} +5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} +6 R!H u0 {2,S} {5,S} +7 *6 R!H u0 {3,S} {5,S} """, shortDesc = u"""""", longDesc = @@ -147,18 +139,17 @@ """, ) - forbidden( - label = "bicyclohepta13diene", + label = "bicyclohepta13diene_prod", group = """ -1 *3 R!H u0 {2,[D,T]} {4,S} -2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} -3 *1 R!H u0 {2,S} {7,S} -4 *4 R!H u0 {1,S} {5,[D,T]} -5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} -6 R!H u0 {5,S} {2,S} -7 *6 R!H u0 {5,S} {3,S} +1 *3 R!H u0 {2,S} {4,[D,T]} +2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} +3 *1 R!H u0 {2,[D,T]} +4 *4 R!H u0 {1,[D,T]} {5,S} +5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} +6 R!H u0 {2,S} {5,S} +7 *6 R!H u0 {5,[D,T]} """, shortDesc = u"""""", longDesc = @@ -167,18 +158,17 @@ """, ) - forbidden( - label = "bicyclohepta13diene_prod", + label = "bicyclohepta13diene_rad", group = """ -1 *3 R!H u0 {2,S} {4,[D,T]} -2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} -3 *1 R!H u0 {2,[D,T]} -4 *4 R!H u0 {1,[D,T]} {5,S} -5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} -6 R!H u0 {5,S} {2,S} -7 *6 R!H u0 {5,[D,T]} +1 *3 R!H u0 {2,[D,T]} {4,S} +2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} +3 *1 R!H u0 {2,S} {7,S} +4 *4 R!H u0 {1,S} {5,[D,T]} +5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} +6 R!H u1 {2,S} {5,S} +7 *6 R!H u0 {3,S} {5,S} """, shortDesc = u"""""", longDesc = @@ -187,19 +177,17 @@ """, ) - - forbidden( - label = "bicyclohepta13diene_rad", + label = "bicyclohepta13diene_rad_prod", group = """ -1 *3 R!H u0 {2,[D,T]} {4,S} -2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} -3 *1 R!H u0 {2,S} {7,S} -4 *4 R!H u0 {1,S} {5,[D,T]} -5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} -6 R!H u1 {5,S} {2,S} -7 *6 R!H u0 {5,S} {3,S} +1 *3 R!H u0 {2,S} {4,[D,T]} +2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} +3 *1 R!H u0 {2,[D,T]} +4 *4 R!H u0 {1,[D,T]} {5,S} +5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} +6 R!H u1 {2,S} {5,S} +7 *6 R!H u0 {5,[D,T]} """, shortDesc = u"""""", longDesc = @@ -208,18 +196,26 @@ """, ) - forbidden( - label = "bicyclohepta13diene_rad_prod", + label = "two5rings", group = """ -1 *3 R!H u0 {2,S} {4,[D,T]} -2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} -3 *1 R!H u0 {2,[D,T]} -4 *4 R!H u0 {1,[D,T]} {5,S} -5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} -6 R!H u1 {5,S} {2,S} -7 *6 R!H u0 {5,[D,T]} +1 C u0 {2,S} {4,S} {5,S} {10,S} +2 *4 C u0 {1,S} {3,S} {16,S} +3 *3 C u0 {2,S} {6,S} {11,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {3,S} +7 *1 C u0 {8,S} {11,S} {12,S} +8 *6 C u0 {7,S} {9,S} {13,S} +9 *5 C u0 {8,S} {10,S} {14,S} +10 C u0 {1,S} {9,S} {11,S} {15,S} +11 *2 C u0 {3,D} {7,S} {10,S} +12 H u0 {7,S} +13 H u0 {8,S} +14 H u0 {9,S} +15 H u0 {10,S} +16 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -227,3 +223,4 @@ """, ) + diff --git a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py index f259a9daff..00a7f5ab75 100644 --- a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, value for ring opening JP10=""", ) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 8574a25d90..199e64b28f 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -9,6 +9,7 @@ template(reactants=["1_3_unsaturated_pentane_backbone"], products=["1_3_unsaturated_pentane_backbone"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*6'], ['FORM_BOND', '*2', 1, '*6'], @@ -21,288 +22,309 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "1_3_unsaturated_pentane_backbone", - group= - """ - 1 *1 C u0 {5,[S,D]} {6,S} - 2 *2 C u0 {3,[D,T]} - 3 *3 C u0 {2,[D,T]} {4,[S,D]} - 4 *4 C u0 {3,[S,D]} {5,[D,T]} - 5 *5 C u0 {1,[S,D]} {4,[D,T]} - 6 *6 H u0 {1,S} - """, + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +""", kinetics = None, ) entry( - index = 2, + index = 1, label = "CH_end", - group = + group = """ 1 *1 C u0 {2,S} 2 *6 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 3, + index = 2, label = "unsaturated_end", - group = + group = """ 1 *2 C u0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 4, + index = 3, label = "cyclopentadiene", - group = + group = """ -1 *1 C u0 {2,S} {5,S} {6,S} -2 *2 C u0 {1,S} {3,D} +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} -6 *6 H u0 {1,S} +6 *6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "indene", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} {10,S} +6 *6 H u0 {1,S} +7 Cd u0 {1,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {5,S} {9,D} """, kinetics = None, ) entry( index = 5, + label = "cyclopentadiene_cyc6", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {10,S} +5 *5 Cd u0 {1,S} {4,D} +6 *6 H u0 {1,S} +7 Cd u0 {3,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {4,S} {9,D} +""", + kinetics = None, +) + +entry( + index = 6, label = "1_3_4_pentatriene", - group = + group = """ -1 *1 C u0 {5,D} {6,S} -2 *2 C u0 {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} +1 *1 C u0 {5,D} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} 5 *5 Cdd u0 {1,D} {4,D} -6 *6 H u0 {1,S} -7 R u0 {3,S} -8 R u0 {4,S} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} """, kinetics = None, ) entry( - index = 6, + index = 7, label = "1_3_pentadiene", - group = + group = """ -1 *1 C u0 {5,S} {6,S} -2 *2 C u0 {3,D} +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,D} 3 *3 Cd u0 {2,D} {4,S} {7,S} 4 *4 Cd u0 {3,S} {5,D} {8,S} 5 *5 Cd u0 {1,S} {4,D} {9,S} -6 *6 H u0 {1,S} -7 R u0 {3,S} -8 R u0 {4,S} -9 R u0 {5,S} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} +9 R u0 {5,S} """, kinetics = None, ) entry( - index = 7, + index = 8, label = "1_pentyn_3_ene", - group = + group = """ -1 *1 C u0 {5,S} {6,S} -2 *2 C u0 {3,T} +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,T} 3 *3 Ct u0 {2,T} {4,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} -5 *5 Cd u0 {1,S} {4,D} {9,S} -6 *6 H u0 {1,S} -8 R u0 {4,S} -9 R u0 {5,S} +4 *4 Cd u0 {3,S} {5,D} {7,S} +5 *5 Cd u0 {1,S} {4,D} {8,S} +6 *6 H u0 {1,S} +7 R u0 {4,S} +8 R u0 {5,S} """, kinetics = None, ) entry( - index = 8, + index = 9, label = "CdH2_1", - group = + group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 9, + index = 10, label = "CdHC_1", - group = + group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *6 H u0 {1,S} -3 C u0 {1,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 10, + index = 11, label = "CH3_1", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 11, + index = 12, label = "CH2(C)_1", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} -4 C u0 {1,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 12, + index = 13, label = "CH(C)C_1", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 C u0 {1,S} -4 C u0 {1,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} +4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" +) +entry( + index = 14, + label = "CH(CJ)_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 C u1 {1,S} """, + kinetics = None, ) entry( - index = 13, + index = 15, label = "CH=C_1", - group = + group = """ 1 *1 Cd u0 {2,S} {3,D} -2 *6 H u0 {1,S} -3 C u0 {1,D} +2 *6 H u0 {1,S} +3 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 14, + index = 16, label = "CdH2_2", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 15, + index = 17, label = "CdHC_2", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 16, + index = 18, label = "Cd(C)C_2", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 19, + label = "CdCJ_2", + group = +""" +1 *2 Cd u0 {2,S} +2 C u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, label = "CddC_2", - group = + group = """ -1 *2 Cdd u0 {2,D} -2 C u0 {1,D} +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 21, label = "CtH_2", - group = + group = """ -1 *2 Ct u0 {2,S} -2 H u0 {1,S} +1 *2 Ct u0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 19, + index = 22, label = "CtC_2", - group = + group = """ -1 *2 Ct u0 {2,S} -2 C u0 {1,S} +1 *2 Ct u0 {2,S} +2 C u0 {1,S} """, kinetics = None, ) @@ -311,6 +333,8 @@ """ L1: 1_3_unsaturated_pentane_backbone L2: cyclopentadiene + L3: indene + L3: cyclopentadiene_cyc6 L2: 1_3_4_pentatriene L2: 1_3_pentadiene L2: 1_pentyn_3_ene @@ -320,31 +344,133 @@ L2: CH3_1 L2: CH2(C)_1 L2: CH(C)C_1 + L2: CH(CJ)_1 L2: CH=C_1 L1: unsaturated_end L2: CdH2_2 L2: CdHC_2 L2: Cd(C)C_2 + L2: CdCJ_2 L2: CddC_2 L2: CtH_2 L2: CtC_2 """ ) +forbidden( + label = "H_shift_to_double_resonant_radical_CPD", + group = +""" +1 *1 C u0 {2,S} {5,[S,D]} {6,S} +2 *2 C u0 {1,S} {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 R!H u1 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a doubly resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element +""", +) + +forbidden( + label = "H_shift_to_double_resonant_radical_linear", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 R!H u1 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element +""", +) + +forbidden( + label = "H_shift_to_single_resonant_radical_CPD", + group = +""" +1 *1 C u0 {2,S} {5,[S,D]} {6,S} +2 *2 C u0 {1,S} {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +7 R!H u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element +""", +) + +forbidden( + label = "H_shift_to_single_resonant_radical_linear", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +7 R!H u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a resonant radical site on a linear 1,3-unsaturated hexane chain, +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element +""", +) + +forbidden( + label = "benzylic_to_para_shift", + group = +""" +1 *2 C u0 {2,D} +2 *3 C u0 {1,D} {3,S} {7,[S,D]} +3 *4 C u0 {2,S} {4,D} +4 *5 C u0 {3,D} {5,S} +5 *1 C u0 {4,S} {6,[S,D]} {8,S} +6 R!H ux {5,[S,D]} {7,[D,T]} +7 R!H ux {2,[S,D]} {6,[D,T]} +8 *6 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on the benzylic position of a tail from shifting to the para position of the benzene ring +""", +) + forbidden( label = "fulvene_H_shift_ring_edge_to_tail", - group = + group = """ 1 *2 C u0 {2,D} 2 *3 C u0 {1,D} {3,S} {4,S} -3 C ux {2,S} {5,S} +3 C ux {2,S} {5,S} 4 *4 C u0 {2,S} {6,D} 5 *1 C u0 {3,S} {6,S} {7,S} 6 *5 C u0 {4,D} {5,S} 7 *6 H u0 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Prevents an H on the far edge of a fulvene-like ring molecule from shifting to the tail """, @@ -352,59 +478,40 @@ forbidden( label = "fulvene_H_shift_tail_to_ring_edge", - group = + group = """ 1 *1 C u0 {2,S} {7,S} 2 *5 C u0 {1,S} {3,S} {4,D} -3 C ux {2,S} {5,S} +3 C ux {2,S} {5,S} 4 *4 C u0 {2,D} {6,S} 5 *2 C u0 {3,S} {6,D} 6 *3 C u0 {4,S} {5,D} 7 *6 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Prevents an H on the tail of a fulvene-like molecule from shifting to the far edge of the ring """, ) forbidden( - label = "H_shift_to_single_resonant_radical_CPD", - group = + label = "para_to_benzylic_shift", + group = """ -1 *1 C u0 {5,[S,D]} {6,S} {2,S} -2 *2 C u0 {3,[D,T]} {1,S} -3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} -4 *4 C u0 {3,[S,D]} {5,[D,T]} -5 *5 C u0 {1,[S,D]} {4,[D,T]} -6 *6 H u0 {1,S} -7 C u1 {3,S} +1 *1 C u0 {2,S} {8,S} +2 *5 C u0 {1,S} {3,D} {7,[S,D]} +3 *4 C u0 {2,D} {4,S} +4 *3 C u0 {3,S} {5,D} +5 *2 C u0 {4,D} {6,[S,D]} +6 R!H ux {5,[S,D]} {7,[D,T]} +7 R!H ux {2,[S,D]} {6,[D,T]} +8 *6 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid an H from shifting to a resonant radical site on a CPD ring, -in order to avoid redundancy with Intra_H_migration family +Prevents an H on para position of a benzene ring from shifting to the benzylic position of a tail """, ) -forbidden( - label = "H_shift_to_double_resonant_radical_CPD", - group = -""" -1 *1 C u0 {5,[S,D]} {6,S} {2,S} -2 *2 C u0 {3,[D,T]} {1,S} -3 *3 C u0 {2,[D,T]} {4,[S,D]} -4 *4 C u0 {3,[S,D]} {5,[D,T]} -5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} -6 *6 H u0 {1,S} -7 C u1 {5,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid an H from shifting to a doubly resonant radical site on a CPD ring, -in order to avoid redundancy with Intra_H_migration family -""", -) \ No newline at end of file diff --git a/input/kinetics/families/Intra_ene_reaction/rules.py b/input/kinetics/families/Intra_ene_reaction/rules.py index d123848b4f..94ba6dd35e 100644 --- a/input/kinetics/families/Intra_ene_reaction/rules.py +++ b/input/kinetics/families/Intra_ene_reaction/rules.py @@ -17,8 +17,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, CBS-QB3""", - longDesc = """Rate taken from H shift in ethyleneCPD""", + longDesc = +u""" +Rate taken from H shift in ethyleneCPD +""", ) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index 7f94ed9e7b..7e6a4822ac 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -1,54 +1,41 @@ -C9H8-2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} -3 *5 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {14,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} +C10H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} 9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *6 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} +10 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C7H9 +C7H7-6 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *6 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C6H6 -1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} -2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} -4 C u0 p0 c0 {6,D} {11,S} {12,S} -5 *5 C u0 p0 c0 {1,D} {3,D} -6 *2 C u0 p0 c0 {2,D} {4,D} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,D} {3,D} +2 *3 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u1 p0 c0 {3,S} {7,S} {11,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {12,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} 8 H u0 p0 c0 {2,S} -9 *6 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *6 H u0 p0 c0 {7,S} C6H6-4 1 *5 C u0 p0 c0 {2,S} {5,D} {7,S} @@ -64,6 +51,159 @@ C6H6-4 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +C9H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 *6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C6H6-2 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *1 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 *6 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 C u0 p0 c0 {3,S} {6,T} +6 *2 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 *6 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C6H8-4 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {12,S} +5 *5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H7-3 +multiplicity 2 +1 C u1 p0 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *6 H u0 p0 c0 {7,S} + +C10H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 C u1 p0 c0 {2,S} {10,S} {15,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {16,S} +8 *3 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {18,S} +10 C u0 p0 c0 {6,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C6H8-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C9H8-2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *5 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C6H7-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + C7H9-4 multiplicity 2 1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} @@ -83,6 +223,28 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +C10H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {15,S} +10 C u1 p0 c0 {2,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + C7H9-2 multiplicity 2 1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} @@ -121,50 +283,406 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C6H6-2 -1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *5 C u0 p0 c0 {3,S} {6,T} -6 *1 C u0 p0 c0 {5,T} {12,S} -7 H u0 p0 c0 {1,S} -8 *6 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +C7H7-4 +multiplicity 2 +1 C u1 p0 c0 {2,D} {6,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C6H6-3 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 C u0 p0 c0 {3,S} {6,T} -6 *2 C u0 p0 c0 {5,T} {12,S} -7 H u0 p0 c0 {1,S} -8 *6 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +C7H7-5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C9H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {16,S} -10 *6 H u0 p0 c0 {1,S} +C10H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u1 p0 c0 {1,S} {7,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {6,S} {15,S} +6 *3 C u0 p0 c0 {3,D} {5,S} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *5 C u0 p0 c0 {3,S} {10,D} {18,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 *4 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *2 C u0 p0 c0 {3,S} {10,D} {18,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 *3 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *5 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {14,S} +5 C u1 p0 c0 {2,S} {7,S} {15,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C7H7-2 +multiplicity 2 +1 C u1 p0 c0 {2,D} {8,S} +2 C u0 p0 c0 {1,D} {6,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C10H11-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {16,S} +6 C u1 p0 c0 {1,S} {10,S} {17,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 *5 C u0 p0 c0 {3,S} {9,D} {19,S} +9 *4 C u0 p0 c0 {4,S} {8,D} {20,S} +10 C u0 p0 c0 {6,S} {7,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H9-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {14,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {7,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +5 *5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 *4 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {16,S} +8 C u1 p0 c0 {3,S} {10,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-7 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,D} {7,S} +3 *3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 *5 C u0 p0 c0 {1,S} {2,D} {12,S} +5 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C6H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C10H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 *5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 *4 C u0 p0 c0 {5,D} {10,S} {20,S} +10 *3 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *6 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H7 +multiplicity 2 +1 C u1 p0 c0 {2,D} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *6 H u0 p0 c0 {7,S} + +C10H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *4 C u0 p0 c0 {2,D} {8,S} {14,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *3 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *5 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *3 C u0 p0 c0 {2,D} {8,S} {14,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *4 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C6H8-2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H6 +1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {3,D} +6 *2 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *6 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index eb9cb0c762..8e35aa32bc 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.39e+07, 's^-1'), n=1.58, Ea=(21.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.06e+07, 's^-1'), n=1.74, Ea=(24.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -35,14 +33,12 @@ """, ) - - entry( - index = 3, + index = 2, label = "C9H8 <=> C9H8-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.2e+09, 's^-1'), n=0.96, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -50,14 +46,17 @@ """, ) - - entry( - index = 4, + index = 3, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.08398e+09, 's^-1'), n=0.809263, Ea=(163.807, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.08398e+09, 's^-1'), + n = 0.809263, + Ea = (163.807, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -65,14 +64,17 @@ """, ) - - entry( - index = 5, + index = 4, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, - kinetics = Arrhenius(A=(4.16475e+09, 's^-1'), n=0.737748, Ea=(218.723, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.16475e+09, 's^-1'), + n = 0.737748, + Ea = (218.723, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", longDesc = u""" @@ -80,3 +82,220 @@ """, ) +entry( + index = 5, + label = "C6H8 <=> C6H8-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.201e+11, 's^-1'), n=0.6, Ea=(23.767, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 6, + label = "C6H8-3 <=> C6H8-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.432e+11, 's^-1'), n=0.625, Ea=(26.957, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 7, + label = "C6H7 <=> C6H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.27e+10, 's^-1'), n=0.581, Ea=(16.586, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 8, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46e+08, 's^-1'), n=1.46, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: adducta <=> adductb +""", +) + +entry( + index = 9, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.46e+06, 's^-1'), n=2.01, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: adductb <=> adductc +""", +) + +entry( + index = 10, + label = "C10H11 <=> C10H11-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+08, 's^-1'), n=1.64, Ea=(22.7, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: adductd <=> pdt15 +""", +) + +entry( + index = 11, + label = "C10H11-3 <=> C10H11-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.28e+08, 's^-1'), n=1.55, Ea=(18.4, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt14 <=> pdt16 +""", +) + +entry( + index = 12, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+08, 's^-1'), n=1.8, Ea=(21.8, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt15 <=> pdt39 +""", +) + +entry( + index = 13, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.429e+08, 's^-1'), n=1.267, Ea=(24.384, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W8 <=> W102 +""", +) + +entry( + index = 14, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.548e+09, 's^-1'), n=0.934, Ea=(9.114, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W107 <=> W108 +""", +) + +entry( + index = 15, + label = "C7H7 <=> C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.01e+10, 's^-1'), n=0.97, Ea=(19.17, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 16, + label = "C7H7-3 <=> C7H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.21e+08, 's^-1'), n=1.38, Ea=(15.29, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 17, + label = "C7H7-5 <=> C7H7-6", + degeneracy = 14.0, + kinetics = Arrhenius(A=(5.5e+08, 's^-1'), n=1.56, Ea=(62.12, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + diff --git a/input/kinetics/families/Korcek_step1/groups.py b/input/kinetics/families/Korcek_step1/groups.py index fbbdd7be0d..d8a305a55d 100644 --- a/input/kinetics/families/Korcek_step1/groups.py +++ b/input/kinetics/families/Korcek_step1/groups.py @@ -11,6 +11,7 @@ reverse = "cyclic_peroxide_ringopening" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,7 +20,7 @@ ]) entry( - index = 1, + index = 0, label = "RCH(OOH)CH2C(O)R'", group = """ @@ -44,20 +45,3 @@ L1: RCH(OOH)CH2C(O)R' """ ) - -forbidden( - label = "O4", - group = -""" -1 O u1 {2,S} -2 *1 O u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 O u1 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - diff --git a/input/kinetics/families/Korcek_step1_cat/groups.py b/input/kinetics/families/Korcek_step1_cat/groups.py new file mode 100644 index 0000000000..663ceb836a --- /dev/null +++ b/input/kinetics/families/Korcek_step1_cat/groups.py @@ -0,0 +1,65 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Korcek_step1_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RCH(OOH)CH2C(O)R'", "R''C(O)OH"], products=["cyclic_peroxide", "RC(O)OH"], ownReverse=False) + +reverse = "cyclic_peroxide_ringopening" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*7', 1, '*8'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*5', 1, '*7'], + ['FORM_BOND', '*1', 1, '*4'], + ['FORM_BOND', '*2', 1, '*6'], + ['FORM_BOND', '*3', 1, '*8'], +]) + +entry( + index = 1, + label = "RCH(OOH)CH2C(O)R'", + group = +""" +1 C u0 {2,S} {4,S} {7,S} {9,S} +2 C u0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 {2,S} {6,D} {8,S} +4 O u0 {1,S} {5,S} +5 *1 O u0 {4,S} {10,S} +6 *3 O u0 {3,D} +7 R u0 {1,S} +8 R u0 {3,S} +9 H u0 {1,S} +10 *2 H u0 {5,S} +11 H u0 {2,S} +12 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "R''C(O)OH", + group = +""" +1 *5 C u0 {2,D} {3,S} {5,S} +2 *6 O u0 {1,D} +3 *7 O u0 {1,S}, {4,S} +4 *8 H u0 {3,S} +5 R u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: RCH(OOH)CH2C(O)R' +L1: R''C(O)OH +""" +) diff --git a/input/kinetics/families/Korcek_step1_cat/rules.py b/input/kinetics/families/Korcek_step1_cat/rules.py new file mode 100644 index 0000000000..a5989d7e93 --- /dev/null +++ b/input/kinetics/families/Korcek_step1_cat/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Korcek_step1_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "RCH(OOH)CH2C(O)R';R''C(O)OH", + kinetics = ArrheniusEP( + A = (6.3e5, 'cm^3/mol/s'), + n = 0.0, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (800, 'K'), + ), + rank = 0, + shortDesc = u"""Rate from Jalan et al. (JACS, 2013) for the case where R=R'=R''=H""", +) + diff --git a/input/kinetics/families/Korcek_step1_cat/training/dictionary.txt b/input/kinetics/families/Korcek_step1_cat/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Korcek_step1_cat/training/reactions.py b/input/kinetics/families/Korcek_step1_cat/training/reactions.py new file mode 100644 index 0000000000..7b1a497a5d --- /dev/null +++ b/input/kinetics/families/Korcek_step1_cat/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Korcek_step1_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/Korcek_step2/groups.py b/input/kinetics/families/Korcek_step2/groups.py index ef1d65a2e6..2a7fc2f783 100644 --- a/input/kinetics/families/Korcek_step2/groups.py +++ b/input/kinetics/families/Korcek_step2/groups.py @@ -11,6 +11,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*6'], ['BREAK_BOND', '*4', 1, '*5'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "C1(R)(H)(O(OC3(OH)(R'))C2)", group = """ @@ -46,20 +47,3 @@ L1: C1(R)(H)(O(OC3(OH)(R'))C2) """ ) - -forbidden( - label = "O4", - group = -""" -1 O u1 {2,S} -2 *1 O u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 O u1 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - diff --git a/input/kinetics/families/Peroxyl_Disproportionation/groups.py b/input/kinetics/families/Peroxyl_Disproportionation/groups.py new file mode 100644 index 0000000000..02279ec16c --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/groups.py @@ -0,0 +1,161 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Disproportionation/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ROO_rad", "ROO_rad"], products=["RO_rad", "RO_rad", "O2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*2', 1, '*4'], + ['GAIN_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*3', '1'], +]) + +entry( + index = 1, + label = "ROO_rad", + group = +""" +1 R u0 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "HOO_rad", + group = +""" +1 H u0 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "C_methyl_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_pri_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "C_sec_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "C_ter_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "O=COO_rad", + group = +""" +1 C u0 {2,S} {4,D} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CCOO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "OCOO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 O u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: ROO_rad + L2: HOO_rad + L2: C_methyl_OO_rad + L2: C_pri_OO_rad + L3: CCOO_rad + L3: OCOO_rad + L2: C_sec_OO_rad + L2: C_ter_OO_rad + L2: O=COO_rad +""" +) diff --git a/input/kinetics/families/Peroxyl_Disproportionation/rules.py b/input/kinetics/families/Peroxyl_Disproportionation/rules.py new file mode 100644 index 0000000000..d693581530 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Disproportionation/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "ROO_rad;ROO_rad", + kinetics = ArrheniusEP( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + alpha = 0, + E0 = (1860, 'cal/mol'), + Tmin=(300, 'K'), + Tmax=(1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt b/input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt new file mode 100644 index 0000000000..ee798a09e5 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt @@ -0,0 +1,101 @@ +CH3OCH2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 O u0 p2 c0 {3,S} {5,S} +5 *2 O u1 p2 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3OCH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3O2 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3O3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *1 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H3O2 +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +HO2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py b/input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py new file mode 100644 index 0000000000..20cba2adf5 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py @@ -0,0 +1,105 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Disproportionation/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "CH3OCH2O2 + CH3OCH2O2 <=> CH3OCH2O + O2 + CH3OCH2O", + degeneracy = 0.5, + kinetics=Arrhenius( + A = (1.547e+23, 'cm^3/(mol*s)'), + n = -4.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: CurranPentane""", + longDesc = +u""" +Taken from entry CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCH2O + CH3OCH2O +which is based on an Arrhenius fit of rate parameters in the NIST database +with a modified A-factor (scaled by 1/3). The NIST rates are obtained from experiment. + +Because it is not evident how exactly this rate was obtained, a lower rank is assigned. +""", +) + +entry( + index = 2, + label = "CH3O2 + CH3O2 <=> CH3O + O2 + CH3O", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: CurranPentane""", + longDesc = +u""" +Taken from entry CH3O2 + CH3O2 <=> O2 + CH3O + CH3O +which is based on the experimental rate from Lightfoot et al. in J. Chem. Soc. Faraday Trans. (1991) +(https://doi.org/10.1039/FT9918703213) and was combined with the branching ratio from +Lightfoot et al. in J. Phys. Chem. (1990) (https://doi.org/10.1021/j100365a036) which is for a +different reaction, but was used due to its similarity to this one. +""", +) + +entry( + index = 3, + label = "C2H5O2 + C2H5O2 <=> C2H5O + O2 + C2H5O", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -0.27, + Ea = (408, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2 +which is based on a fitted expression combining rates from Fenter et al. in J. Phys. Chem. 1993 +(https://doi.org/10.1021/j100116a016) with a branching ratio from Lightfoot et al. +in Atmos. Environ. A 1992 (https://doi.org/10.1016/0960-1686(92)90423-I). +""", +) + +entry( + index = 4, + label = "C2H3O3 + CH3O2 <=> C2H3O2 + O2 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2 +which is based on the experimental rates from Atkinson et al. in Atmos. Chem. Phys. (2006) +(https://doi.org/10.5194/acp-6-3625-2006). +""", +) + +entry( + index = 5, + label = "C2H3O3 + HO2 <=> C2H3O2 + O2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2 +which is based on the experimental rate from Gross et al. in J. Phys. Chem. (2014) +(https://doi.org/10.1021/jp412380z) with temperature-dependence from Atkinson et al. +in Atmos. Chem. Phys. (2006) (https://doi.org/10.5194/acp-6-3625-2006). +""", +) diff --git a/input/kinetics/families/Peroxyl_Termination/groups.py b/input/kinetics/families/Peroxyl_Termination/groups.py new file mode 100644 index 0000000000..f30acd6fa7 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/groups.py @@ -0,0 +1,192 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Termination/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RHOO_rad", "ROO_rad"], products=["R=O", "ROH", "O2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*6'], + ['FORM_BOND', '*4', 1, '*5'], +]) + +entry( + index = 1, + label = "RHOO_rad", + group = +""" +1 *1 R!H u0 {2,S} {4,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "ROO_rad", + group = +""" +1 R u0 {2,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "CH_methyl_OO_rad", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "CH_pri_OO_rad", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +5 H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CH_sec_OO_rad", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "HOO_rad", + group = +""" +1 H u0 {2,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C_methyl_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "C_pri_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "C_sec_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "C_ter_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "O=COO_rad", + group = +""" +1 C u0 {2,S} {4,D} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 O u0 {1,D} +""", + kinetics = None, +) + +tree( +""" +L1: RHOO_rad + L2: CH_methyl_OO_rad + L2: CH_pri_OO_rad + L2: CH_sec_OO_rad +L1: ROO_rad + L2: HOO_rad + L2: C_methyl_OO_rad + L2: C_pri_OO_rad + L2: C_sec_OO_rad + L2: C_ter_OO_rad + L2: O=COO_rad +""" +) diff --git a/input/kinetics/families/Peroxyl_Termination/rules.py b/input/kinetics/families/Peroxyl_Termination/rules.py new file mode 100644 index 0000000000..86d6ec884f --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Termination/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "RHOO_rad;ROO_rad", + kinetics = ArrheniusEP( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + alpha = 0, + E0 = (-1600, 'cal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Peroxyl_Termination/training/dictionary.txt b/input/kinetics/families/Peroxyl_Termination/training/dictionary.txt new file mode 100644 index 0000000000..30446574aa --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/training/dictionary.txt @@ -0,0 +1,101 @@ +CH3O2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {2,S} +2 *5 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2O +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 *6 O u1 p2 c0 {1,S} + +CH4O +1 *5 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {2,S} +2 *5 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H4O +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H6O +1 *5 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H3O3 +multiplicity 2 +1 *6 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H4O2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Peroxyl_Termination/training/reactions.py b/input/kinetics/families/Peroxyl_Termination/training/reactions.py new file mode 100644 index 0000000000..3fd34d2271 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/training/reactions.py @@ -0,0 +1,59 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Termination/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "CH3O2 + CH3O2-2 <=> CH2O + O2 + CH4O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3OO + CH3OO <=> CH3OH + CH2O + O2 +which is based on experimental data from Baulch et al. in JPCRD (2005) +(https://doi.org/10.1063/1.1748524). +""", +) + +entry( + index = 2, + label = "C2H5O2 + C2H5O2-2 <=> C2H4O + O2 + C2H6O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.3e+09, 'cm^3/(mol*s)'), n=0, Ea=(-850, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2 +which is based on a fitted expression combining rates from Fenter et al. in J. Phys. Chem. 1993 +(https://doi.org/10.1021/j100116a016) with a branching ratio from Lightfoot et al. +in Atmos. Environ. A 1992 (https://doi.org/10.1016/0960-1686(92)90423-I). +""", +) + +entry( + index = 3, + label = "CH3O2 + C2H3O3 <=> CH2O + O2 + C2H4O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Experimental rate from Atkinson et al. (2006)""", + longDesc = +u""" +Based on the experimental rates from Atkinson et al. in Atmos. Chem. Phys. (2006) +(https://doi.org/10.5194/acp-6-3625-2006). +""", +) diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index f2a06cc6c1..e945b6c29d 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -11,17 +11,18 @@ reverse = "COM_Elimination_From_Carbonyl" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], - ['GAIN_PAIR', '*3', '1'], ['CHANGE_BOND', '*1', -1, '*3'], + ['GAIN_PAIR', '*3', '1'], ['GAIN_RADICAL', '*1', '1'], ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*2', '1'], ]) entry( - index = 1, + index = 0, label = "COm", group = """ @@ -32,7 +33,7 @@ ) entry( - index = 2, + index = 1, label = "Y_rad", group = """ @@ -42,7 +43,7 @@ ) entry( - index = 3, + index = 2, label = "H_rad", group = """ @@ -52,7 +53,7 @@ ) entry( - index = 4, + index = 3, label = "O_rad", group = """ @@ -62,7 +63,7 @@ ) entry( - index = 5, + index = 4, label = "O_pri_rad", group = """ @@ -73,7 +74,7 @@ ) entry( - index = 6, + index = 5, label = "O_sec_rad", group = """ @@ -84,29 +85,83 @@ ) entry( - index = 7, + index = 6, label = "O_rad/NonDe", group = """ -1 *2 O u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 O u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "O_rad/OneDe", group = """ -1 *2 O u1 {2,S} +1 *2 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) +entry( + index = 8, + label = "S_rad", + group = +""" +1 *2 S u1 +""", + kinetics = None, +) + entry( index = 9, + label = "S_pri_rad", + group = +""" +1 *2 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "S_sec_rad", + group = +""" +1 *2 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "S_rad/NonDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "S_rad/OneDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, label = "Ct_rad", group = """ @@ -117,7 +172,7 @@ ) entry( - index = 10, + index = 14, label = "CO_rad", group = """ @@ -128,7 +183,7 @@ ) entry( - index = 11, + index = 15, label = "CO_pri_rad", group = """ @@ -140,7 +195,7 @@ ) entry( - index = 12, + index = 16, label = "CO_sec_rad", group = """ @@ -152,7 +207,7 @@ ) entry( - index = 70, + index = 17, label = "CS_rad", group = """ @@ -163,7 +218,7 @@ ) entry( - index = 71, + index = 18, label = "CS_pri_rad", group = """ @@ -175,7 +230,7 @@ ) entry( - index = 72, + index = 19, label = "CS_sec_rad", group = """ @@ -187,7 +242,7 @@ ) entry( - index = 13, + index = 20, label = "Cd_rad", group = """ @@ -199,7 +254,7 @@ ) entry( - index = 14, + index = 21, label = "Cd_pri_rad", group = """ @@ -211,7 +266,7 @@ ) entry( - index = 15, + index = 22, label = "Cd_sec_rad", group = """ @@ -223,19 +278,19 @@ ) entry( - index = 16, + index = 23, label = "Cd_rad/NonDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 24, label = "Cd_rad/OneDe", group = """ @@ -247,7 +302,7 @@ ) entry( - index = 18, + index = 25, label = "Cb_rad", group = """ @@ -259,7 +314,7 @@ ) entry( - index = 19, + index = 26, label = "Cs_rad", group = """ @@ -272,7 +327,7 @@ ) entry( - index = 20, + index = 27, label = "C_methyl", group = """ @@ -285,7 +340,7 @@ ) entry( - index = 21, + index = 28, label = "C_pri_rad", group = """ @@ -298,7 +353,7 @@ ) entry( - index = 22, + index = 29, label = "C_rad/H2/Cs", group = """ @@ -311,7 +366,7 @@ ) entry( - index = 23, + index = 30, label = "CH2CH3", group = """ @@ -327,7 +382,7 @@ ) entry( - index = 24, + index = 31, label = "CH2CH2CH3", group = """ @@ -346,7 +401,7 @@ ) entry( - index = 25, + index = 32, label = "C_rad/H2/Cd", group = """ @@ -359,7 +414,7 @@ ) entry( - index = 26, + index = 33, label = "C_rad/H2/Ct", group = """ @@ -372,7 +427,7 @@ ) entry( - index = 27, + index = 34, label = "C_rad/H2/Cb", group = """ @@ -385,7 +440,7 @@ ) entry( - index = 28, + index = 35, label = "C_rad/H2/CO", group = """ @@ -398,7 +453,7 @@ ) entry( - index = 29, + index = 36, label = "C_rad/H2/O", group = """ @@ -411,7 +466,7 @@ ) entry( - index = 72, + index = 37, label = "C_rad/H2/CS", group = """ @@ -424,7 +479,7 @@ ) entry( - index = 73, + index = 38, label = "C_rad/H2/S", group = """ @@ -437,7 +492,7 @@ ) entry( - index = 30, + index = 39, label = "C_sec_rad", group = """ @@ -450,7 +505,7 @@ ) entry( - index = 31, + index = 40, label = "C_rad/H/NonDeC", group = """ @@ -463,7 +518,7 @@ ) entry( - index = 32, + index = 41, label = "CH(CH3)2", group = """ @@ -482,7 +537,7 @@ ) entry( - index = 33, + index = 42, label = "C_rad/H/NonDeO", group = """ @@ -495,7 +550,7 @@ ) entry( - index = 34, + index = 43, label = "C_rad/H/CsO", group = """ @@ -508,7 +563,7 @@ ) entry( - index = 35, + index = 44, label = "C_rad/H/O2", group = """ @@ -521,98 +576,98 @@ ) entry( - index = 74, + index = 45, label = "C_rad/H/NonDeS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S,C] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 75, + index = 46, label = "C_rad/H/CsS", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 S2s u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 S2s u0 c0 {1,S} """, kinetics = None, ) entry( - index = 76, + index = 47, label = "C_rad/H/S2", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 48, label = "C_rad/H/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 37, + index = 49, label = "C_rad/H/OneDeC", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 50, label = "C_rad/H/OneDeO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 51, label = "C_rad/H/OneDeS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S2s u0 px c0 {1,S} +4 S2s u0 c0 {1,S} """, kinetics = None, ) entry( - index = 39, + index = 52, label = "C_rad/H/TwoDe", group = """ @@ -625,7 +680,7 @@ ) entry( - index = 40, + index = 53, label = "C_ter_rad", group = """ @@ -638,137 +693,137 @@ ) entry( - index = 41, + index = 54, label = "C_rad/NonDeC", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S2s] u0 c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 42, + index = 55, label = "C_rad/Cs3", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 Cs u0 px c0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +2 Cs u0 c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 43, + index = 56, label = "C_rad/NDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 O u0 px c0 {1,S} -3 [Cs,O] u0 px c0 {1,S} -4 [Cs,O] u0 px c0 {1,S} +2 O u0 c0 {1,S} +3 [Cs,O] u0 c0 {1,S} +4 [Cs,O] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 78, + index = 57, label = "C_rad/NDMustS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 S2s u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +2 S2s u0 c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 44, + index = 58, label = "C_rad/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 45, + index = 59, label = "C_rad/OD_Cs2", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 46, + index = 60, label = "C_rad/ODMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 O u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 47, + index = 61, label = "C_rad/TwoDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 62, label = "C_rad/TD_Cs", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 49, + index = 63, label = "C_rad/TDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 50, + index = 64, label = "C_rad/ThreeDe", group = """ @@ -780,60 +835,6 @@ kinetics = None, ) -entry( - index = 51, - label = "S_rad", - group = -""" -1 *2 S u1 -""", - kinetics = None, -) - -entry( - index = 52, - label = "S_pri_rad", - group = -""" -1 *2 S u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "S_sec_rad", - group = -""" -1 *2 S u1 {2,S} -2 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "S_rad/NonDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "S_rad/OneDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - tree( """ L1: COm diff --git a/input/kinetics/families/R_Addition_COm/rules.py b/input/kinetics/families/R_Addition_COm/rules.py index b589dcc7da..8f71d4860c 100644 --- a/input/kinetics/families/R_Addition_COm/rules.py +++ b/input/kinetics/families/R_Addition_COm/rules.py @@ -35,7 +35,7 @@ Tmin = (345, 'K'), Tmax = (449, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Arai et al [102].""", longDesc = u""" @@ -103,7 +103,7 @@ Tmin = (305, 'K'), Tmax = (375, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Gordon et al [103].""", longDesc = u""" @@ -141,7 +141,7 @@ Tmin = (300, 'K'), Tmax = (500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94]""", longDesc = u""" @@ -177,7 +177,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al [89] literature review.""", longDesc = u""" @@ -211,7 +211,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al [89] literature review.""", longDesc = u""" @@ -247,7 +247,7 @@ Tmin = (295, 'K'), Tmax = (500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Nam et al [104].""", longDesc = u""" @@ -329,7 +329,7 @@ Tmin = (250, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Wang et al. [105].""", longDesc = u""" @@ -360,7 +360,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -385,7 +385,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -410,7 +410,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -435,7 +435,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -460,7 +460,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC CBS-QB3 calcs, HO""", ) diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index e69de29bb2..69a3e6b58a 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -0,0 +1,42 @@ +C2H3O +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 O u0 p2 c0 {2,D} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 *1 C u0 p1 c-1 {2,T} +2 *3 O u0 p1 c+1 {1,T} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H5O +multiplicity 2 +1 *3 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index f896816906..4cb402feec 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -7,3 +7,71 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 0, + label = "CH3 + CO <=> C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.634e+07, 'cm^3/(mol*s)'), + n = 1.512, + Ea = (6.013, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP +""", +) + +entry( + index = 1, + label = "C2H3O <=> CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(70698, 'J/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP +""", +) + +entry( + index = 2, + label = "C3H5O <=> CO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.417e+12, 's^-1'), n=0.428, Ea=(15.009, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Zador, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/R_Addition_CSm/groups.py b/input/kinetics/families/R_Addition_CSm/groups.py index 16bc589aaa..76c914a5d2 100644 --- a/input/kinetics/families/R_Addition_CSm/groups.py +++ b/input/kinetics/families/R_Addition_CSm/groups.py @@ -11,6 +11,7 @@ reverse = "CSM_Elimination_From_Thiocarbonyl" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['CHANGE_BOND', '*1', -1, '*3'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "CSm", group = """ @@ -32,7 +33,7 @@ ) entry( - index = 2, + index = 1, label = "Y_rad", group = """ @@ -42,7 +43,7 @@ ) entry( - index = 3, + index = 2, label = "H_rad", group = """ @@ -52,7 +53,7 @@ ) entry( - index = 4, + index = 3, label = "O_rad", group = """ @@ -62,7 +63,7 @@ ) entry( - index = 5, + index = 4, label = "O_pri_rad", group = """ @@ -73,7 +74,7 @@ ) entry( - index = 6, + index = 5, label = "O_sec_rad", group = """ @@ -84,29 +85,83 @@ ) entry( - index = 7, + index = 6, label = "O_rad/NonDe", group = """ -1 *2 O u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 O u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "O_rad/OneDe", group = """ -1 *2 O u1 {2,S} +1 *2 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) +entry( + index = 8, + label = "S_rad", + group = +""" +1 *2 S u1 +""", + kinetics = None, +) + entry( index = 9, + label = "S_pri_rad", + group = +""" +1 *2 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "S_sec_rad", + group = +""" +1 *2 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "S_rad/NonDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "S_rad/OneDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, label = "Ct_rad", group = """ @@ -117,7 +172,7 @@ ) entry( - index = 10, + index = 14, label = "CO_rad", group = """ @@ -128,7 +183,7 @@ ) entry( - index = 11, + index = 15, label = "CO_pri_rad", group = """ @@ -140,7 +195,7 @@ ) entry( - index = 12, + index = 16, label = "CO_sec_rad", group = """ @@ -152,7 +207,7 @@ ) entry( - index = 70, + index = 17, label = "CS_rad", group = """ @@ -163,7 +218,7 @@ ) entry( - index = 71, + index = 18, label = "CS_pri_rad", group = """ @@ -175,7 +230,7 @@ ) entry( - index = 72, + index = 19, label = "CS_sec_rad", group = """ @@ -187,7 +242,7 @@ ) entry( - index = 13, + index = 20, label = "Cd_rad", group = """ @@ -199,7 +254,7 @@ ) entry( - index = 14, + index = 21, label = "Cd_pri_rad", group = """ @@ -211,7 +266,7 @@ ) entry( - index = 15, + index = 22, label = "Cd_sec_rad", group = """ @@ -223,19 +278,19 @@ ) entry( - index = 16, + index = 23, label = "Cd_rad/NonDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 24, label = "Cd_rad/OneDe", group = """ @@ -247,7 +302,7 @@ ) entry( - index = 18, + index = 25, label = "Cb_rad", group = """ @@ -259,7 +314,7 @@ ) entry( - index = 19, + index = 26, label = "Cs_rad", group = """ @@ -272,7 +327,7 @@ ) entry( - index = 20, + index = 27, label = "C_methyl", group = """ @@ -285,7 +340,7 @@ ) entry( - index = 21, + index = 28, label = "C_pri_rad", group = """ @@ -298,7 +353,7 @@ ) entry( - index = 22, + index = 29, label = "C_rad/H2/Cs", group = """ @@ -311,7 +366,7 @@ ) entry( - index = 23, + index = 30, label = "CH2CH3", group = """ @@ -327,7 +382,7 @@ ) entry( - index = 24, + index = 31, label = "CH2CH2CH3", group = """ @@ -346,7 +401,7 @@ ) entry( - index = 25, + index = 32, label = "C_rad/H2/Cd", group = """ @@ -359,7 +414,7 @@ ) entry( - index = 26, + index = 33, label = "C_rad/H2/Ct", group = """ @@ -372,7 +427,7 @@ ) entry( - index = 27, + index = 34, label = "C_rad/H2/Cb", group = """ @@ -385,7 +440,7 @@ ) entry( - index = 28, + index = 35, label = "C_rad/H2/CO", group = """ @@ -398,7 +453,7 @@ ) entry( - index = 29, + index = 36, label = "C_rad/H2/O", group = """ @@ -411,7 +466,7 @@ ) entry( - index = 72, + index = 37, label = "C_rad/H2/CS", group = """ @@ -424,7 +479,7 @@ ) entry( - index = 73, + index = 38, label = "C_rad/H2/S", group = """ @@ -437,7 +492,7 @@ ) entry( - index = 30, + index = 39, label = "C_sec_rad", group = """ @@ -450,7 +505,7 @@ ) entry( - index = 31, + index = 40, label = "C_rad/H/NonDeC", group = """ @@ -463,7 +518,7 @@ ) entry( - index = 32, + index = 41, label = "CH(CH3)2", group = """ @@ -482,7 +537,7 @@ ) entry( - index = 33, + index = 42, label = "C_rad/H/NonDeO", group = """ @@ -495,7 +550,7 @@ ) entry( - index = 34, + index = 43, label = "C_rad/H/CsO", group = """ @@ -508,7 +563,7 @@ ) entry( - index = 35, + index = 44, label = "C_rad/H/O2", group = """ @@ -521,85 +576,85 @@ ) entry( - index = 74, + index = 45, label = "C_rad/H/NonDeS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S,C] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 75, + index = 46, label = "C_rad/H/CsS", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 S2s u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 S2s u0 c0 {1,S} """, kinetics = None, ) entry( - index = 76, + index = 47, label = "C_rad/H/S2", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 S u0 {1,S} -4 [O,S2s] u0 px c0 {1,S} +4 [O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 48, label = "C_rad/H/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 37, + index = 49, label = "C_rad/H/OneDeC", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 50, label = "C_rad/H/OneDeO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 51, label = "C_rad/H/OneDeS", group = """ @@ -612,7 +667,7 @@ ) entry( - index = 39, + index = 52, label = "C_rad/H/TwoDe", group = """ @@ -625,7 +680,7 @@ ) entry( - index = 40, + index = 53, label = "C_ter_rad", group = """ @@ -638,137 +693,137 @@ ) entry( - index = 41, + index = 54, label = "C_rad/NonDeC", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S2s] u0 c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 42, + index = 55, label = "C_rad/Cs3", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 Cs u0 px c0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +2 Cs u0 c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 43, + index = 56, label = "C_rad/NDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 O u0 px c0 {1,S} -3 [Cs,O] u0 px c0 {1,S} -4 [Cs,O] u0 px c0 {1,S} +2 O u0 c0 {1,S} +3 [Cs,O] u0 c0 {1,S} +4 [Cs,O] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 78, + index = 57, label = "C_rad/NDMustS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 S2s u0 p2 c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 44, + index = 58, label = "C_rad/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 45, + index = 59, label = "C_rad/OD_Cs2", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 46, + index = 60, label = "C_rad/ODMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 O u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 47, + index = 61, label = "C_rad/TwoDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 62, label = "C_rad/TD_Cs", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 49, + index = 63, label = "C_rad/TDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 50, + index = 64, label = "C_rad/ThreeDe", group = """ @@ -780,60 +835,6 @@ kinetics = None, ) -entry( - index = 51, - label = "S_rad", - group = -""" -1 *2 S u1 -""", - kinetics = None, -) - -entry( - index = 52, - label = "S_pri_rad", - group = -""" -1 *2 S u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "S_sec_rad", - group = -""" -1 *2 S u1 {2,S} -2 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "S_rad/NonDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "S_rad/OneDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - tree( """ L1: CSm diff --git a/input/kinetics/families/R_Addition_CSm/rules.py b/input/kinetics/families/R_Addition_CSm/rules.py index c195b78e27..062825eee1 100644 --- a/input/kinetics/families/R_Addition_CSm/rules.py +++ b/input/kinetics/families/R_Addition_CSm/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guessed from CO+H_rad""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 calc (using methyl group), HO Approx""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 calc (using ethyl group), HO approx""", ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 0f3ff5926a..20013e1124 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -11,6 +11,7 @@ reverse = "Beta_Scission" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,9 +20,9 @@ ]) entry( - index = 1, + index = 0, label = "R_R", - group = + group = """ 1 *1 R!H u0 {2,[D,T,B]} 2 *2 R!H u0 {1,[D,T,B]} @@ -30,1464 +31,1369 @@ ) entry( - index = 2, + index = 1, label = "YJ", group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}", kinetics = None, ) entry( - index = 3, - label = "Cd_R", + index = 2, + label = "Cb_Cb", group = """ -1 *1 C u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} +2 *2 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( - index = 4, - label = "Cdd_Od", + index = 3, + label = "Cb-R!H_Cb", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 R!H u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} +3 R!H u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( - index = 1500, - label = "Cdd_Od-N3d", - group = + index = 4, + label = "Cb-R!H_Cb-R!H", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 N3d u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} +2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {2,B} +5 R!H u0 {1,[S,B]} +6 R!H u0 {2,[S,B]} """, kinetics = None, ) entry( index = 5, - label = "CO2", + label = "Cb-indeneDe_Cb-indeneNde", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 O2d u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {6,B} +2 *2 Cb u0 {1,B} {4,S} {7,B} +3 Cd u0 {1,S} {5,D} +4 C u0 {2,S} {5,S} +5 Cd u0 {3,D} {4,S} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 6, - label = "Ck_O", + label = "Cb-indeneNde_Cb-indene_De", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 C u0 {1,D} +1 *2 Cb u0 {2,B} {3,S} {6,B} +2 *1 Cb u0 {1,B} {4,S} {7,B} +3 Cd u0 {1,S} {5,D} +4 C u0 {2,S} {5,S} +5 Cd u0 {3,D} {4,S} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 7, - label = "C=S_O", + label = "Cb-benzofuranNde_Cb-benzofuranDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 S u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {6,B} +2 *2 Cb u0 {1,B} {4,S} {7,B} +3 O u0 {1,S} {5,S} +4 C u0 {2,S} {5,D} +5 C u0 {3,S} {4,D} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 8, - label = "CO_O", + label = "Cb-R!H_Cb-H", group = """ -1 *1 CO u0 {2,D} -2 *2 O2d u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} +2 *2 [Cb,Cbf] u0 {1,B} {4,S} +3 R!H u0 {1,[S,B]} +4 H u0 {2,S} +5 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( index = 9, - label = "CO-HH_O", + label = "Cb-C-cyclic_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} +2 *2 Cb u0 {1,B} {8,S} +3 [Cb,Cbf] u0 {1,B} {7,[S,B]} +4 C u0 {1,[S,B]} {5,[S,D,T,B]} +5 C u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 C u0 {3,[S,B]} {6,[S,D,T,B]} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 10, - label = "CO-NdH_O", + label = "Cbf-Cb-cyclic_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 *1 Cbf u0 {2,B} {3,B} {4,B} +2 *2 Cb u0 {1,B} {8,S} +3 Cbf u0 {1,B} {7,B} +4 [Cb,Cbf] u0 {1,B} {5,B} +5 [Cb,Cbf] u0 {4,B} {6,B} +6 [Cb,Cbf] u0 {5,B} {7,B} +7 [Cb,Cbf] u0 {3,B} {6,B} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 11, - label = "CO-CsH_O", + label = "Cb-Cd_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} {5,B} +2 *2 Cb u0 {1,B} {4,S} +3 Cd u0 {1,S} +4 H u0 {2,S} +5 Cb u0 {1,B} """, kinetics = None, ) entry( index = 12, - label = "CO-DeH_O", + label = "Cb-Cs_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} {5,B} +2 *2 Cb u0 {1,B} {4,S} +3 Cs u0 {1,S} +4 H u0 {2,S} +5 Cb u0 {1,B} """, kinetics = None, ) entry( - index = 14, - label = "CO-CdH_O", + index = 13, + label = "Cb-H_Cb", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CO-CtH_O", + label = "Cb-H_Cb-R!H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} +3 H u0 {1,S} +4 R!H u0 {2,[S,B]} +5 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( - index = 13, - label = "CO-NdNd_O", + index = 15, + label = "Cb-H_Cb-indeneNde", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 Cb u0 {2,B} {4,S} +2 *2 Cb u0 {1,B} {3,B} {5,S} +3 *1 Cb u0 {2,B} {7,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,S} {6,S} +6 Cd u0 {4,D} {5,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 14, - label = "CO-CsCs_O", + index = 16, + label = "Cb-H_Cbf-Cb", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cbf u0 {1,B} {4,B} {5,B} +3 H u0 {1,S} +4 [Cb,Cbf] u0 {2,B} +5 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( - index = 14, - label = "CO-DeNd_O", + index = 17, + label = "Cb-H-Ortho_Cb-C", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} {5,B} +3 H u0 {1,S} +4 C u0 {2,S} +5 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( - index = 15, - label = "CO-CdCs_O", + index = 18, + label = "Cb-H_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cd u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 15, - label = "CO-CtCs_O", + index = 19, + label = "Cb-H-Meta_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cb u0 {2,B} {6,S} +2 *2 Cb u0 {1,B} {3,B} {5,S} +3 [Cb,Cbf] u0 {2,B} {4,S} +4 R!H u0 {3,S} +5 H u0 {2,S} +6 H u0 {1,S} """, kinetics = None, ) entry( - index = 15, - label = "CO-DeDe_O", + index = 20, + label = "Cb-H-Para_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {7,S} +2 *2 Cb u0 {1,B} {4,B} {6,S} +3 [Cb,Cbf] u0 {4,B} {5,S} +4 [Cb,Cbf] u0 {2,B} {3,B} +5 R!H u0 {3,S} +6 H u0 {2,S} +7 H u0 {1,S} """, kinetics = None, ) entry( - index = 16, - label = "Cdd_Sd", + index = 21, + label = "Cb-H_Cb-H_o_ketene", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 S2d u0 p2 {1,D} -3 R!H u0 {1,D} +1 *1 Cb u0 {2,B} {3,B} {4,S} +2 *2 Cb u0 {1,B} {5,S} +3 Cb u0 {1,B} {6,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {3,S} {7,D} +7 Cdd u0 {6,D} {8,D} +8 O u0 {7,D} """, kinetics = None, ) entry( - index = 17, - label = "Cdd-Sd_Sd", + index = 22, + label = "Cd_R", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 S2d u0 p2 {1,D} -3 S2d u0 p2 {1,D} +1 *1 C u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 18, - label = "Cds_Cdd", + index = 23, + label = "Cdd_Od", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 19, - label = "Cds_Ca", + index = 24, + label = "CO2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 R ux {1,S} -4 R ux {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 20, - label = "Cds-HH_Ca", + index = 25, + label = "Ck_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 C u0 {1,D} """, kinetics = None, ) entry( - index = 21, - label = "Cds-CsH_Ca", + index = 26, + label = "C=S_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 S u0 {1,D} """, kinetics = None, ) entry( - index = 22, - label = "Cds-CsCs_Ca", + index = 27, + label = "Cdd_Od-N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 23, - label = "Cds-OneDeH_Ca", + index = 28, + label = "CO_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} +2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 24, - label = "Cds-CtH_Ca", + index = 29, + label = "CO-HH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 25, - label = "Cds-CbH_Ca", + index = 30, + label = "CO-NdH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 26, - label = "Cds-COH_Ca", + index = 31, + label = "CO-CsH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 27, - label = "Cds-CdH_Ca", + index = 32, + label = "CO-DeH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 28, - label = "Cds-C=SH_Ca", + index = 33, + label = "CO-CdH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +4 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 29, - label = "Cds-OneDeCs_Ca", + index = 34, + label = "CO-CtH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 30, - label = "Cds-CtCs_Ca", + index = 35, + label = "CO-NdNd_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 31, - label = "Cds-CbCs_Ca", + index = 36, + label = "CO-CsCs_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 32, - label = "Cds-COCs_Ca", + index = 37, + label = "CO-DeNd_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 33, - label = "Cds-CdCs_Ca", + index = 38, + label = "CO-CdCs_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 C u0 {4,D} +4 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 34, - label = "Cds-C=SCs_Ca", + index = 39, + label = "CO-CtCs_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 35, - label = "Cds-TwoDe_Ca", + index = 40, + label = "CO-DeDe_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( - index = 36, - label = "Cds-CtCt_Ca", + index = 41, + label = "Cdd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 S2d u0 p2 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 37, - label = "Cds-CtCb_Ca", + index = 42, + label = "Cdd-Sd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 S2d u0 p2 {1,D} +3 S2d u0 p2 {1,D} """, kinetics = None, ) entry( - index = 38, - label = "Cds-CtCO_Ca", + index = 43, + label = "Cds_Cdd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +2 *2 Cdd u0 {1,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) entry( - index = 39, - label = "Cds-CbCb_Ca", + index = 44, + label = "Cds_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +3 R ux {1,S} +4 R ux {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 40, - label = "Cds-CbCO_Ca", + index = 45, + label = "Cds-HH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 41, - label = "Cds-COCO_Ca", + index = 46, + label = "Cds-CsH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CO u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 42, - label = "Cds-CdCt_Ca", + index = 47, + label = "Cds-CsCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} 5 C u0 {2,D} -6 C u0 {3,D} """, kinetics = None, ) entry( - index = 43, - label = "Cds-CdCb_Ca", + index = 48, + label = "Cds-OneDeH_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 44, - label = "Cds-CdCO_Ca", + index = 49, + label = "Cds-CtH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} 5 C u0 {2,D} -6 C u0 {3,D} """, kinetics = None, ) entry( - index = 45, - label = "Cds-CtC=S_Ca", + index = 50, + label = "Cds-CbH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 CS u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 46, - label = "Cds-CbC=S_Ca", + index = 51, + label = "Cds-COH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 CS u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 47, - label = "Cds-COC=S_Ca", + index = 52, + label = "Cds-CdH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CS u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 48, - label = "Cds-CdCd_Ca", + index = 53, + label = "Cds-C=SH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 H u0 {1,S} +4 CS u0 {1,S} 5 C u0 {2,D} -6 C u0 {3,D} -7 C u0 {4,D} """, kinetics = None, ) entry( - index = 49, - label = "Cds-CdC=S_Ca", + index = 54, + label = "Cds-OneDeCs_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 CS u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 50, - label = "Cds-C=SC=S_Ca", + index = 55, + label = "Cds-CtCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 CS u0 {1,S} -4 CS u0 {1,S} +3 Cs u0 {1,S} +4 Ct u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 51, - label = "Cds_Ck", + index = 56, + label = "Cds-CbCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 R ux {1,S} -4 R ux {1,S} -5 O2d u0 {2,D} +3 Cs u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 52, - label = "Cds-HH_Ck", + index = 57, + label = "Cds-COCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2d u0 {2,D} +3 Cs u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 53, - label = "Cds-CsH_Ck", + index = 58, + label = "Cds-CdCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 O2d u0 {2,D} +3 Cs u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 54, - label = "Cds-CsCs_Ck", + index = 59, + label = "Cds-C=SCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2d u0 {2,D} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 55, - label = "Cds-OneDeH_Ck", + index = 60, + label = "Cds-TwoDe_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 56, - label = "Cds-OneDeCs_Ck", + index = 61, + label = "Cds-CtCt_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 57, - label = "Cds-TwoDe_Ck", + index = 62, + label = "Cds-CtCb_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 58, - label = "Cdd_Cds", + index = 63, + label = "Cds-CtCO_Ca", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 59, - label = "Ca_Cds", + index = 64, + label = "Cds-CbCb_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 R u0 {2,S} -5 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 60, - label = "Ca_Cds-HH", + index = 65, + label = "Cds-CbCO_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1062, - label = "Ca-Cdd_Cds-HH", + index = 66, + label = "Cds-COCO_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Cdd u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 61, - label = "Ca_Cds-CsH", + index = 67, + label = "Cds-CdCt_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 62, - label = "Ca_Cds-CsCs", + index = 68, + label = "Cds-CdCb_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 63, - label = "Ca_Cds-OneDeH", + index = 69, + label = "Cds-CdCO_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 64, - label = "Ca_Cds-CtH", + index = 70, + label = "Cds-CtC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 65, - label = "Ca_Cds-CbH", + index = 71, + label = "Cds-CbC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 66, - label = "Ca_Cds-COH", + index = 72, + label = "Cds-COC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 67, - label = "Ca_Cds-CdH", + index = 73, + label = "Cds-CdCd_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 H u0 {2,S} -6 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} """, kinetics = None, ) entry( - index = 68, - label = "Ca_Cds-C=SH", + index = 74, + label = "Cds-CdC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 69, - label = "Ca_Cds-OneDeCs", + index = 75, + label = "Cds-C=SC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 70, - label = "Ca_Cds-CtCs", + index = 76, + label = "Cds_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 R ux {1,S} +4 R ux {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 71, - label = "Ca_Cds-CbCs", + index = 77, + label = "Cds-HH_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 72, - label = "Ca_Cds-COCs", + index = 78, + label = "Cds-CsH_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 73, - label = "Ca_Cds-CdCs", + index = 79, + label = "Cds-CsCs_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cs u0 {2,S} -6 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 74, - label = "Ca_Cds-C=SCs", + index = 80, + label = "Cds-OneDeH_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 75, - label = "Ca_Cds-TwoDe", + index = 81, + label = "Cds-OneDeCs_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 76, - label = "Ca_Cds-CtCt", + index = 82, + label = "Cds-TwoDe_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 77, - label = "Ca_Cds-CtCb", + index = 83, + label = "Cdd_Cds", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Cb u0 {2,S} +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 78, - label = "Ca_Cds-CtCO", + index = 84, + label = "Ca_Cds", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Ct u0 {2,S} -5 CO u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 79, - label = "Ca_Cds-CbCb", + index = 85, + label = "Ca_Cds-HH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cb u0 {2,S} -5 Cb u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 80, - label = "Ca_Cds-CbCO", + index = 86, + label = "Ca-Cdd_Cds-HH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 CO u0 {2,S} +3 Cdd u0 {1,D} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 81, - label = "Ca_Cds-COCO", + index = 87, + label = "Ca_Cds-CsH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 CO u0 {2,S} -5 CO u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 82, - label = "Ca_Cds-CdCt", + index = 88, + label = "Ca_Cds-CsCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Ct u0 {2,S} -6 C u0 {4,D} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 83, - label = "Ca_Cds-CdCb", + index = 89, + label = "Ca_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cb u0 {2,S} -6 C u0 {4,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 84, - label = "Ca_Cds-CdCO", + index = 90, + label = "Ca_Cds-CtH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CO u0 {2,S} -6 C u0 {4,D} +4 Ct u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 85, - label = "Ca_Cds-CtC=S", + index = 91, + label = "Ca_Cds-CbH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Ct u0 {2,S} -5 CS u0 {2,S} +4 Cb u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 86, - label = "Ca_Cds-CbC=S", + index = 92, + label = "Ca_Cds-COH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cb u0 {2,S} -5 CS u0 {2,S} +4 CO u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 87, - label = "Ca_Cds-COC=S", + index = 93, + label = "Ca_Cds-CdH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 CO u0 {2,S} -5 CS u0 {2,S} +4 Cd u0 {2,S} {6,D} +5 H u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 88, - label = "Ca_Cds-CdCd", + index = 94, + label = "Ca_Cds-C=SH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +4 CS u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 1078, - label = "Ca_Cds-CdCdCdCdCd_cycle", + index = 95, + label = "Ca_Cds-OneDeCs", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} {9,S} -6 Cd u0 {4,D} {8,S} -7 C u0 {5,D} -8 Cd u0 {6,S} {9,D} -9 Cd u0 {8,D} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 89, - label = "Ca_Cds-CdC=S", + index = 96, + label = "Ca_Cds-CtCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CS u0 {2,S} -6 C u0 {4,D} +4 Ct u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 90, - label = "Ca_Cds-C=SC=S", + index = 97, + label = "Ca_Cds-CbCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 CS u0 {2,S} -5 CS u0 {2,S} +4 Cb u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 91, - label = "Ck_Cds", + index = 98, + label = "Ca_Cds-COCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 R u0 {2,S} -5 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 92, - label = "Ck_Cds-HH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 93, - label = "Ck_Cds-CsH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cs u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "Ck_Cds-CsCs", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "Ck_Cds-OneDeH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 96, - label = "Ck_Cds-CtH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 97, - label = "Ck_Cds-CbH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 98, - label = "Ck_Cds-COH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 H u0 {2,S} +3 C u0 {1,D} +4 CO u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 99, - label = "Ck_Cds-CdH", + label = "Ca_Cds-CdCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 H u0 {2,S} +5 Cs u0 {2,S} 6 C u0 {4,D} """, kinetics = None, @@ -1495,241 +1401,247 @@ entry( index = 100, - label = "Ck_Cds-C=SH", + label = "Ca_Cds-C=SCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 CS u0 {2,S} -5 H u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 101, - label = "Ck_Cds-OneDeCs", + label = "Ca_Cds-TwoDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} 4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 Cs u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 102, - label = "Ck_Cds-CtCs", + label = "Ca_Cds-CtCt", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Ct u0 {2,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( index = 103, - label = "Ck_Cds-CbCs", + label = "Ca_Cds-CtCb", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 Cs u0 {2,S} +3 C u0 {1,D} +4 Ct u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 104, - label = "Ck_Cds-COCs", + label = "Ca_Cds-CtCO", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 Cs u0 {2,S} +3 C u0 {1,D} +4 Ct u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 105, - label = "Ck_Cds-CdCs", + label = "Ca_Cds-CbCb", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cs u0 {2,S} -6 C u0 {4,D} +3 C u0 {1,D} +4 Cb u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 106, - label = "Ck_Cds-C=SCs", + label = "Ca_Cds-CbCO", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 Cs u0 {2,S} +3 C u0 {1,D} +4 Cb u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 107, - label = "Ck_Cds-TwoDe", + label = "Ca_Cds-COCO", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 CO u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 108, - label = "Ck_Cds-CtCt", + label = "Ca_Cds-CdCt", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 Cd u0 {2,S} {6,D} 5 Ct u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 109, - label = "Ck_Cds-CtCb", + label = "Ca_Cds-CdCb", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 Cd u0 {2,S} {6,D} 5 Cb u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 110, - label = "Ck_Cds-CtCO", + label = "Ca_Cds-CdCO", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 Cd u0 {2,S} {6,D} 5 CO u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 111, - label = "Ck_Cds-CbCb", + label = "Ca_Cds-CtC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 Cb u0 {2,S} +3 C u0 {1,D} +4 Ct u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 112, - label = "Ck_Cds-CbCO", + label = "Ca_Cds-CbC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cb u0 {2,S} -5 CO u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 113, - label = "Ck_Cds-COCO", + label = "Ca_Cds-COC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 CO u0 {2,S} -5 CO u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 114, - label = "Ck_Cds-CdCt", + label = "Ca_Cds-CdCd", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 Ct u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 C u0 {4,D} +7 C u0 {5,D} """, kinetics = None, ) entry( index = 115, - label = "Ck_Cds-CdCb", + label = "Ca_Cds-CdCdCdCdCd_cycle", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 Cb u0 {2,S} -6 C u0 {4,D} +5 Cd u0 {2,S} {7,D} {9,S} +6 Cd u0 {4,D} {8,S} +7 C u0 {5,D} +8 Cd u0 {6,S} {9,D} +9 Cd u0 {5,S} {8,D} """, kinetics = None, ) entry( index = 116, - label = "Ck_Cds-CdCO", + label = "Ca_Cds-CdC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 CO u0 {2,S} +5 CS u0 {2,S} 6 C u0 {4,D} """, kinetics = None, @@ -1737,13 +1649,13 @@ entry( index = 117, - label = "Ck_Cds-CtC=S", + label = "Ca_Cds-C=SC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 CS u0 {2,S} 5 CS u0 {2,S} """, kinetics = None, @@ -1751,10226 +1663,10274 @@ entry( index = 118, - label = "Ck_Cds-CbC=S", + label = "Ck_Cds", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 CS u0 {2,S} +3 O2d u0 {1,D} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 119, - label = "Ck_Cds-COC=S", + label = "Ck_Cds-HH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 CS u0 {2,S} +3 O2d u0 {1,D} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 120, - label = "Ck_Cds-CdCd", + label = "Ck_Cds-CsH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +3 O2d u0 {1,D} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 121, - label = "Ck_Cds-CdC=S", + label = "Ck_Cds-CsCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CS u0 {2,S} -6 C u0 {4,D} +3 O2d u0 {1,D} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 122, - label = "Ck_Cds-C=SC=S", + label = "Ck_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 CS u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 123, - label = "Cdd_Cdd", + label = "Ck_Cds-CtH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 R!H u0 {1,D} -4 R!H u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 124, - label = "Ca_Ca", + label = "Ck_Cds-CbH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 C u0 {1,D} -4 C u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 125, - label = "Ck_Ck", + label = "Ck_Cds-COH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 O2d u0 {1,D} -4 O2d u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 126, - label = "Ca_Ck", + label = "Ck_Cds-CdH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 C u0 {1,D} -4 O2d u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 H u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 127, - label = "Ck_Ca", + label = "Ck_Cds-C=SH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 O2d u0 {1,D} -4 C u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CS u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 128, - label = "Cds_Sd", + label = "Ck_Cds-OneDeCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 129, - label = "Cds-HH_Sd", + label = "Ck_Cds-CtCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 130, - label = "Cds-CsH_Sd", + label = "Ck_Cds-CbCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 131, - label = "Cds-CsCs_Sd", + label = "Ck_Cds-COCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 132, - label = "Cds-OsH_Sd", + label = "Ck_Cds-CdCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Cs u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 133, - label = "Cds-OsCs_Sd", + label = "Ck_Cds-C=SCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CS u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 134, - label = "Cds-SsH_Sd", + label = "Ck_Cds-TwoDe", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 135, - label = "Cds-SsCs_Sd", + label = "Ck_Cds-CtCt", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( index = 136, - label = "Cds-OneDeH_Sd", + label = "Ck_Cds-CtCb", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 137, - label = "Cds-CtH_Sd", + label = "Ck_Cds-CtCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 138, - label = "Cds-CbH_Sd", + label = "Ck_Cds-CbCb", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 139, - label = "Cds-COH_Sd", + label = "Ck_Cds-CbCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 140, - label = "Cds-CdH_Sd", + label = "Ck_Cds-COCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 141, - label = "Cds-C=SH_Sd", + label = "Ck_Cds-CdCt", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Ct u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 142, - label = "Cds-OneDeCs_Sd", + label = "Ck_Cds-CdCb", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Cb u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 143, - label = "Cds-CtCs_Sd", + label = "Ck_Cds-CdCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 CO u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 144, - label = "Cds-CbCs_Sd", + label = "Ck_Cds-CtC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 145, - label = "Cds-COCs_Sd", + label = "Ck_Cds-CbC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 146, - label = "Cds-CdCs_Sd", + label = "Ck_Cds-COC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 147, - label = "Cds-C=SCs_Sd", + label = "Ck_Cds-CdCd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 C u0 {4,D} +7 C u0 {5,D} """, kinetics = None, ) entry( index = 148, - label = "Cds-TwoDe_Sd", + label = "Ck_Cds-CdC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 CS u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 149, - label = "Cds-CtCt_Sd", + label = "Ck_Cds-C=SC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CS u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 150, - label = "Cds-CtCb_Sd", + label = "Cdd_Cdd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cb u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 R!H u0 {1,D} +4 R!H u0 {2,D} """, kinetics = None, ) entry( index = 151, - label = "Cds-CtCO_Sd", + label = "Ca_Ca", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 C u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 152, - label = "Cds-CbCb_Sd", + label = "Ca-Cb_Ca-Cb_cyc6", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 Cd u0 {1,D} {5,S} +4 Cd u0 {2,D} {6,S} +5 Cb u0 {3,S} {6,B} +6 Cb u0 {4,S} {5,B} """, kinetics = None, ) entry( index = 153, - label = "Cds-CbCO_Sd", + label = "Ck_Ck", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 O2d u0 {1,D} +4 O2d u0 {2,D} """, kinetics = None, ) entry( index = 154, - label = "Cds-COCO_Sd", + label = "Ca_Ck", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 CO u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 C u0 {1,D} +4 O2d u0 {2,D} """, kinetics = None, ) entry( index = 155, - label = "Cds-CdCt_Sd", + label = "Ck_Ca", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 O2d u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 156, - label = "Cds-CdCb_Sd", + label = "Cds_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 C u0 {3,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) entry( index = 157, - label = "Cds-CdCO_Sd", + label = "Cds-HH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 CO u0 {1,S} -5 C u0 {3,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 158, - label = "Cds-CtC=S_Sd", + label = "Cds-CsH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 159, - label = "Cds-CbC=S_Sd", + label = "Cds-CsCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 160, - label = "Cds-COC=S_Sd", + label = "Cds-OsH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 CS u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 161, - label = "Cds-CdCd_Sd", + label = "Cds-OsCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 162, - label = "Cds-CdC=S_Sd", + label = "Cds-SsH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 CS u0 {1,S} -5 C u0 {3,D} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 163, - label = "Cds-C=SC=S_Sd", + label = "Cds-SsCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 CS u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 306, - label = "Cds_Nd", + index = 164, + label = "Cds-OneDeH_Sd", group = """ -1 *1 Cd u0 {2,D} -2 *2 N u0 {1,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 307, - label = "Cds_N3d", + index = 165, + label = "Cds-CtH_Sd", group = """ -1 *1 Cd u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 308, - label = "Cds-HH_N3d", + index = 166, + label = "Cds-CbH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 309, - label = "Cds-NonDeH_N3d", + index = 167, + label = "Cds-COH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} -4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 310, - label = "Cds-NonDe2_N3d", + index = 168, + label = "Cds-CdH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} -4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 164, - label = "Cds_Cds", + index = 169, + label = "Cds-C=SH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R ux {1,S} -4 R ux {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 165, - label = "Cds-HH_Cds", + index = 170, + label = "Cds-OneDeCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 166, - label = "Cds-HH_Cds-HH", + index = 171, + label = "Cds-CtCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 167, - label = "Cds-HH_Cds-CsH", + index = 172, + label = "Cds-CbCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 168, - label = "Cds-HH_Cds-Cs\O2s/H", + index = 173, + label = "Cds-COCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 O2s u0 {5,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 169, - label = "Cds-HH_Cds-Cs\H3/H", + index = 174, + label = "Cds-CdCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} {8,S} {9,S} -6 H u0 {2,S} -7 H u0 {5,S} -8 H u0 {5,S} -9 H u0 {5,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 170, - label = "Cds-HH_Cds-CsCs", + index = 175, + label = "Cds-C=SCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 171, - label = "Cds-HH_Cds-OsH", + index = 176, + label = "Cds-TwoDe_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 172, - label = "Cds-HH_Cds-OsCs", + index = 177, + label = "Cds-CtCt_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 173, - label = "Cds-HH_Cds-OsOs", + index = 178, + label = "Cds-CtCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 174, - label = "Cds-HH_Cds-SsH", + index = 179, + label = "Cds-CtCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 175, - label = "Cds-HH_Cds-SsCs", + index = 180, + label = "Cds-CbCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 176, - label = "Cds-HH_Cds-SsOs", + index = 181, + label = "Cds-CbCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 177, - label = "Cds-HH_Cds-SsSs", + index = 182, + label = "Cds-COCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 178, - label = "Cds-HH_Cds-OneDe", + index = 183, + label = "Cds-CdCt_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 179, - label = "Cds-HH_Cds-OneDeH", + index = 184, + label = "Cds-CdCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 180, - label = "Cds-HH_Cds-CtH", + index = 185, + label = "Cds-CdCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 CO u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 181, - label = "Cds-HH_Cds-CbH", + index = 186, + label = "Cds-CtC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 182, - label = "Cds-HH_Cds-COH", + index = 187, + label = "Cds-CbC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 183, - label = "Cds-HH_Cds-CdH", + index = 188, + label = "Cds-COC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 184, - label = "Cds-HH_Cds-C=SH", + index = 189, + label = "Cds-CdCd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 185, - label = "Cds-HH_Cds-OneDeCs", + index = 190, + label = "Cds-CdC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 CS u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 186, - label = "Cds-HH_Cds-CtCs", + index = 191, + label = "Cds-C=SC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 187, - label = "Cds-HH_Cds-CbCs", + index = 192, + label = "Cds_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( - index = 188, - label = "Cds-HH_Cds-COCs", + index = 193, + label = "Cds_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 189, - label = "Cds-HH_Cds-CdCs", + index = 194, + label = "Cds-HH_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 190, - label = "Cds-HH_Cds-C=SCs", + index = 195, + label = "Cds-NonDeH_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 191, - label = "Cds-HH_Cds-OneDeOs", + index = 196, + label = "Cds-NonDe2_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 192, - label = "Cds-HH_Cds-CtOs", + index = 197, + label = "Cds_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +3 R ux {1,S} +4 R ux {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 193, - label = "Cds-HH_Cds-CbOs", + index = 198, + label = "Cds-HH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 194, - label = "Cds-HH_Cds-COOs", + index = 199, + label = "Cds-HH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 195, - label = "Cds-HH_Cds-CdOs", + index = 200, + label = "Cds-HH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 196, - label = "Cds-HH_Cds-C=SOs", + index = 201, + label = "Cds-HH_Cds-Cs\O2s/H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} {7,S} +6 H u0 {2,S} +7 O2s u0 {5,S} """, kinetics = None, ) entry( - index = 197, - label = "Cds-HH_Cds-OneDeSs", + index = 202, + label = "Cds-HH_Cds-Cs\H3/H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} {7,S} {8,S} {9,S} +6 H u0 {2,S} +7 H u0 {5,S} +8 H u0 {5,S} +9 H u0 {5,S} """, kinetics = None, ) entry( - index = 198, - label = "Cds-HH_Cds-CtSs", + index = 203, + label = "Cds-HH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 199, - label = "Cds-HH_Cds-CbSs", + index = 204, + label = "Cds-HH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 200, - label = "Cds-HH_Cds-COSs", + index = 205, + label = "Cds-HH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 201, - label = "Cds-HH_Cds-CdSs", + index = 206, + label = "Cds-HH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 202, - label = "Cds-HH_Cds-C=SSs", + index = 207, + label = "Cds-HH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 CS u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 203, - label = "Cds-HH_Cds-TwoDe", + index = 208, + label = "Cds-HH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 204, - label = "Cds-HH_Cds-CtCt", + index = 209, + label = "Cds-HH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 205, - label = "Cds-HH_Cds-CtCb", + index = 210, + label = "Cds-HH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 206, - label = "Cds-HH_Cds-CtCO", + index = 211, + label = "Cds-HH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 207, - label = "Cds-HH_Cds-CbCb", + index = 212, + label = "Cds-HH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 208, - label = "Cds-HH_Cds-CbCO", + index = 213, + label = "Cds-HH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 209, - label = "Cds-HH_Cds-COCO", + index = 214, + label = "Cds-HH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 210, - label = "Cds-HH_Cds-CdCt", + index = 215, + label = "Cds-HH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 211, - label = "Cds-HH_Cds-CdCb", + index = 216, + label = "Cds-HH_Cds-(Cd-Cd-Cb)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cb u0 {7,S} """, kinetics = None, ) entry( - index = 1076, - label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", + index = 217, + label = "Cds-HH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} {8,B} -7 Cd u0 {5,D} {8,S} -8 Cb u0 {7,S} {6,B} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) - entry( - index = 212, - label = "Cds-HH_Cds-CdCO", + index = 218, + label = "Cds-HH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 213, - label = "Cds-HH_Cds-CtC=S", + index = 219, + label = "Cds-HH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 214, - label = "Cds-HH_Cds-CbC=S", + index = 220, + label = "Cds-HH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 215, - label = "Cds-HH_Cds-COC=S", + index = 221, + label = "Cds-HH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 216, - label = "Cds-HH_Cds-CdCd", + index = 222, + label = "Cds-HH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 1080, - label = "Cds-HH_Cds-CdCd_cyc", + index = 223, + label = "Cds-HH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Cd u0 {5,D} {9,S} -8 Cd u0 {6,D} {12,S} -9 Cd u0 {7,S} {10,D} -10 Cd u0 {9,D} {11,S} -11 Cd u0 {10,S} {12,D} -12 Cd u0 {11,D} {8,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 217, - label = "Cds-HH_Cds-CdC=S", + index = 224, + label = "Cds-HH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} +5 Cs u0 {2,S} 6 CS u0 {2,S} -7 C u0 {5,D} """, kinetics = None, ) entry( - index = 218, - label = "Cds-HH_Cds-C=SC=S", + index = 225, + label = "Cds-HH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 219, - label = "Cds-CsH_Cds", + index = 226, + label = "Cds-HH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 220, - label = "Cds-CsH_Cds-HH", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 221, - label = "Cds-Cs\O2s/H_Cds-HH", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 O2s u0 {3,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 222, - label = "Cds-CsH_Cds-CsH", + index = 227, + label = "Cds-HH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 223, - label = "Cds-CsH_Cds-CsCs", + index = 228, + label = "Cds-HH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 224, - label = "Cds-CsH_Cds-OsH", + index = 229, + label = "Cds-HH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {2,S} -6 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 225, - label = "Cds-CsH_Cds-OsCs", + index = 230, + label = "Cds-HH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {2,S} -6 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 226, - label = "Cds-CsH_Cds-OsOs", + index = 231, + label = "Cds-HH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 227, - label = "Cds-CsH_Cds-SsH", + index = 232, + label = "Cds-HH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 228, - label = "Cds-CsH_Cds-SsCs", + index = 233, + label = "Cds-HH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 229, - label = "Cds-CsH_Cds-SsOs", + index = 234, + label = "Cds-HH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 230, - label = "Cds-CsH_Cds-SsSs", + index = 235, + label = "Cds-HH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 231, - label = "Cds-CsH_Cds-OneDe", + index = 236, + label = "Cds-HH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 232, - label = "Cds-CsH_Cds-OneDeH", + index = 237, + label = "Cds-HH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 233, - label = "Cds-CsH_Cds-CtH", + index = 238, + label = "Cds-HH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 234, - label = "Cds-CsH_Cds-CbH", + index = 239, + label = "Cds-HH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 235, - label = "Cds-CsH_Cds-COH", + index = 240, + label = "Cds-HH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 236, - label = "Cds-CsH_Cds-CdH", + index = 241, + label = "Cds-HH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 237, - label = "Cds-CsH_Cds-C=SH", + index = 242, + label = "Cds-HH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 238, - label = "Cds-CsH_Cds-OneDeCs", + index = 243, + label = "Cds-HH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 239, - label = "Cds-CsH_Cds-CtCs", + index = 244, + label = "Cds-HH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 240, - label = "Cds-CsH_Cds-CbCs", + index = 245, + label = "Cds-HH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 241, - label = "Cds-CsH_Cds-COCs", + index = 246, + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} {8,B} +7 Cd u0 {5,D} {8,S} +8 Cb u0 {6,B} {7,S} """, kinetics = None, ) entry( - index = 242, - label = "Cds-CsH_Cds-CdCs", + index = 247, + label = "Cds-HH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 243, - label = "Cds-CsH_Cds-C=SCs", + index = 248, + label = "Cds-HH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 244, - label = "Cds-CsH_Cds-OneDeOs", + index = 249, + label = "Cds-HH_Cds-CbC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 245, - label = "Cds-CsH_Cds-CtOs", + index = 250, + label = "Cds-HH_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 246, - label = "Cds-CsH_Cds-CbOs", + index = 251, + label = "Cds-HH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 247, - label = "Cds-CsH_Cds-COOs", + index = 252, + label = "Cds-HH_Cds-CdCd_cyc", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 Cd u0 {5,D} {9,S} +8 Cd u0 {6,D} {12,S} +9 Cd u0 {7,S} {10,D} +10 Cd u0 {9,D} {11,S} +11 Cd u0 {10,S} {12,D} +12 Cd u0 {8,S} {11,D} """, kinetics = None, ) entry( - index = 248, - label = "Cds-CsH_Cds-CdOs", + index = 253, + label = "Cds-HH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 249, - label = "Cds-CsH_Cds-C=SOs", + index = 254, + label = "Cds-HH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 CS u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 250, - label = "Cds-CsH_Cds-OneDeSs", + index = 255, + label = "Cds-CsH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 251, - label = "Cds-CsH_Cds-CtSs", + index = 256, + label = "Cds-CsH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 252, - label = "Cds-CsH_Cds-CbSs", + index = 257, + label = "Cds-Cs\O2s/H_Cds-HH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 O2s u0 {3,S} """, kinetics = None, ) entry( - index = 253, - label = "Cds-CsH_Cds-COSs", + index = 258, + label = "Cds-CsH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 254, - label = "Cds-CsH_Cds-CdSs", + index = 259, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 Cs u0 {1,S} {8,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cs u0 {2,S} {7,S} +6 H u0 {2,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {3,S} {7,D} """, kinetics = None, ) entry( - index = 255, - label = "Cds-CsH_Cds-C=SSs", + index = 260, + label = "Cds-CsH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 256, - label = "Cds-CsH_Cds-TwoDe", + index = 261, + label = "Cds-CsH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 257, - label = "Cds-CsH_Cds-CtCt", + index = 262, + label = "Cds-CsH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 258, - label = "Cds-CsH_Cds-CtCb", + index = 263, + label = "Cds-CsH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 259, - label = "Cds-CsH_Cds-CtCO", + index = 264, + label = "Cds-CsH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 260, - label = "Cds-CsH_Cds-CbCb", + index = 265, + label = "Cds-CsH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 261, - label = "Cds-CsH_Cds-CbCO", + index = 266, + label = "Cds-CsH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 262, - label = "Cds-CsH_Cds-COCO", + index = 267, + label = "Cds-CsH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 263, - label = "Cds-CsH_Cds-CdCt", + index = 268, + label = "Cds-CsH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 264, - label = "Cds-CsH_Cds-CdCb", + index = 269, + label = "Cds-CsH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 265, - label = "Cds-CsH_Cds-CdCO", + index = 270, + label = "Cds-CsH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 266, - label = "Cds-CsH_Cds-CtC=S", + index = 271, + label = "Cds-CsH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 267, - label = "Cds-CsH_Cds-CbC=S", + index = 272, + label = "Cds-CsH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 268, - label = "Cds-CsH_Cds-COC=S", + index = 273, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} {9,D} +9 Cd u0 {8,D} {10,S} +10 Cd u0 {9,S} """, kinetics = None, ) entry( - index = 269, - label = "Cds-CsH_Cds-CdCd", + index = 274, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} """, kinetics = None, ) entry( - index = 270, - label = "Cds-CsH_Cds-CdC=S", + index = 275, + label = "Cds-CsH_Cds-Cd(Cd)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,S} +7 Cd u0 {6,S} """, kinetics = None, ) entry( - index = 271, - label = "Cds-CsH_Cds-C=SC=S", + index = 276, + label = "Cds-CsH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 272, - label = "Cds-CsCs_Cds", + index = 277, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {3,S} {6,D} """, kinetics = None, ) entry( - index = 273, - label = "Cds-CsCs_Cds-HH", + index = 278, + label = "Cds-CsH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} +4 H u0 {1,S} 5 H u0 {2,S} -6 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 274, - label = "Cds-CsCs_Cds-CsH", + index = 279, + label = "Cds-CsH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 275, - label = "Cds-CsCs_Cds-CsCs", + index = 280, + label = "Cds-CsH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} +4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 276, - label = "Cds-CsCs_Cds-OsH", + index = 281, + label = "Cds-CsH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 277, - label = "Cds-CsCs_Cds-OsCs", + index = 282, + label = "Cds-CsH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 278, - label = "Cds-CsCs_Cds-OsOs", + index = 283, + label = "Cds-CsH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 279, - label = "Cds-CsCs_Cds-SsH", + index = 284, + label = "Cds-CsH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 280, - label = "Cds-CsCs_Cds-SsCs", + index = 285, + label = "Cds-CsH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 281, - label = "Cds-CsCs_Cds-SsOs", + index = 286, + label = "Cds-CsH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 282, - label = "Cds-CsCs_Cds-SsSs", + index = 287, + label = "Cds-CsH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 283, - label = "Cds-CsCs_Cds-OneDe", + index = 288, + label = "Cds-CsH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 284, - label = "Cds-CsCs_Cds-OneDeH", + index = 289, + label = "Cds-CsH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 285, - label = "Cds-CsCs_Cds-CtH", + index = 290, + label = "Cds-CsH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 286, - label = "Cds-CsCs_Cds-CbH", + index = 291, + label = "Cds-CsH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 287, - label = "Cds-CsCs_Cds-COH", + index = 292, + label = "Cds-CsH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 288, - label = "Cds-CsCs_Cds-CdH", + index = 293, + label = "Cds-CsH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 289, - label = "Cds-CsCs_Cds-C=SH", + index = 294, + label = "Cds-CsH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 290, - label = "Cds-CsCs_Cds-OneDeCs", + index = 295, + label = "Cds-CsH_Cds-CdSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 296, + label = "Cds-CsH_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 297, + label = "Cds-CsH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 291, - label = "Cds-CsCs_Cds-CtCs", + index = 298, + label = "Cds-CsH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 292, - label = "Cds-CsCs_Cds-CbCs", + index = 299, + label = "Cds-CsH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 293, - label = "Cds-CsCs_Cds-COCs", + index = 300, + label = "Cds-CsH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 294, - label = "Cds-CsCs_Cds-CdCs", + index = 301, + label = "Cds-CsH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 295, - label = "Cds-CsCs_Cds-C=SCs", + index = 302, + label = "Cds-CsH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 296, - label = "Cds-CsCs_Cds-OneDeOs", + index = 303, + label = "Cds-CsH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 297, - label = "Cds-CsCs_Cds-CtOs", + index = 304, + label = "Cds-CsH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 298, - label = "Cds-CsCs_Cds-CbOs", + index = 305, + label = "Cds-CsH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 299, - label = "Cds-CsCs_Cds-COOs", + index = 306, + label = "Cds-CsH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} 6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 300, - label = "Cds-CsCs_Cds-CdOs", + index = 307, + label = "Cds-CsH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 301, - label = "Cds-CsCs_Cds-C=SOs", + index = 308, + label = "Cds-CsH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 302, - label = "Cds-CsCs_Cds-OneDeSs", + index = 309, + label = "Cds-CsH_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 303, - label = "Cds-CsCs_Cds-CtSs", + index = 310, + label = "Cds-CsH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 304, - label = "Cds-CsCs_Cds-CbSs", + index = 311, + label = "Cds-CsH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 305, - label = "Cds-CsCs_Cds-COSs", + index = 312, + label = "Cds-CsH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 306, - label = "Cds-CsCs_Cds-CdSs", + index = 313, + label = "Cds-CsCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 307, - label = "Cds-CsCs_Cds-C=SSs", + index = 314, + label = "Cds-CsCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 308, - label = "Cds-CsCs_Cds-TwoDe", + index = 315, + label = "Cds-CsCs_Cds-CsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 309, - label = "Cds-CsCs_Cds-CtCt", + index = 316, + label = "Cds-CsCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 310, - label = "Cds-CsCs_Cds-CtCb", + index = 317, + label = "Cds-CsCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 311, - label = "Cds-CsCs_Cds-CtCO", + index = 318, + label = "Cds-CsCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 312, - label = "Cds-CsCs_Cds-CbCb", + index = 319, + label = "Cds-CsCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 313, - label = "Cds-CsCs_Cds-CbCO", + index = 320, + label = "Cds-CsCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 314, - label = "Cds-CsCs_Cds-COCO", + index = 321, + label = "Cds-CsCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 315, - label = "Cds-CsCs_Cds-CdCt", + index = 322, + label = "Cds-CsCs_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 316, - label = "Cds-CsCs_Cds-CdCb", + index = 323, + label = "Cds-CsCs_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 317, - label = "Cds-CsCs_Cds-CdCO", + index = 324, + label = "Cds-CsCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 318, - label = "Cds-CsCs_Cds-CtC=S", + index = 325, + label = "Cds-CsCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 319, - label = "Cds-CsCs_Cds-CbC=S", + index = 326, + label = "Cds-CsCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 320, - label = "Cds-CsCs_Cds-COC=S", + index = 327, + label = "Cds-CsCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 321, - label = "Cds-CsCs_Cds-CdCd", + index = 328, + label = "Cds-CsCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 322, - label = "Cds-CsCs_Cds-CdC=S", + index = 329, + label = "Cds-CsCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 323, - label = "Cds-CsCs_Cds-C=SC=S", + index = 330, + label = "Cds-CsCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 CS u0 {2,S} +5 H u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 324, - label = "Cds-SsH_Cds", + index = 331, + label = "Cds-CsCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 325, - label = "Cds-SsCs_Cds", + index = 332, + label = "Cds-CsCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} +3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 326, - label = "Cds-SsSs_Cds", + index = 333, + label = "Cds-CsCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 1499, - label = "Cds-N3sH_Cds", + index = 334, + label = "Cds-CsCs_Cds-COCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 N3s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 327, - label = "Cds-OsH_Cds", + index = 335, + label = "Cds-CsCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 328, - label = "Cds-OsH_Cds-CsH", + index = 336, + label = "Cds-CsCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 329, - label = "Cds-OsCs_Cds", + index = 337, + label = "Cds-CsCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 330, - label = "Cds-OsOs_Cds", + index = 338, + label = "Cds-CsCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 331, - label = "Cds-OsSs_Cds", + index = 339, + label = "Cds-CsCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 332, - label = "Cds-OneDe_Cds", + index = 340, + label = "Cds-CsCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 333, - label = "Cds-OneDeH_Cds", + index = 341, + label = "Cds-CsCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 334, - label = "Cds-CtH_Cds", + index = 342, + label = "Cds-CsCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 335, - label = "Cds-CtH_Cds-HH", + index = 343, + label = "Cds-CsCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 336, - label = "Cds-CtH_Cds-CsH", + index = 344, + label = "Cds-CsCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 337, - label = "Cds-CtH_Cds-CsCs", + index = 345, + label = "Cds-CsCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 338, - label = "Cds-CtH_Cds-OsH", + index = 346, + label = "Cds-CsCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 339, - label = "Cds-CtH_Cds-OsCs", + index = 347, + label = "Cds-CsCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 340, - label = "Cds-CtH_Cds-OsOs", + index = 348, + label = "Cds-CsCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 341, - label = "Cds-CtH_Cds-SsH", + index = 349, + label = "Cds-CsCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 342, - label = "Cds-CtH_Cds-SsCs", + index = 350, + label = "Cds-CsCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 343, - label = "Cds-CtH_Cds-SsOs", + index = 351, + label = "Cds-CsCs_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 344, - label = "Cds-CtH_Cds-SsSs", + index = 352, + label = "Cds-CsCs_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 345, - label = "Cds-CtH_Cds-OneDe", + index = 353, + label = "Cds-CsCs_Cds-CbCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 346, - label = "Cds-CtH_Cds-OneDeH", + index = 354, + label = "Cds-CsCs_Cds-CbCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 347, - label = "Cds-CtH_Cds-CtH", + index = 355, + label = "Cds-CsCs_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 348, - label = "Cds-CtH_Cds-CbH", + index = 356, + label = "Cds-CsCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 349, - label = "Cds-CtH_Cds-COH", + index = 357, + label = "Cds-CsCs_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 350, - label = "Cds-CtH_Cds-CdH", + index = 358, + label = "Cds-CsCs_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 351, - label = "Cds-CtH_Cds-C=SH", + index = 359, + label = "Cds-CsCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 352, - label = "Cds-CtH_Cds-OneDeCs", + index = 360, + label = "Cds-CsCs_Cds-CbC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 353, - label = "Cds-CtH_Cds-CtCs", + index = 361, + label = "Cds-CsCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 354, - label = "Cds-CtH_Cds-CbCs", + index = 362, + label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} +7 Cd u0 {5,D} {8,S} +8 Cd u0 {7,S} """, kinetics = None, ) entry( - index = 355, - label = "Cds-CtH_Cds-COCs", + index = 363, + label = "Cds-CsCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 356, - label = "Cds-CtH_Cds-CdCs", + index = 364, + label = "Cds-CsCs_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 357, - label = "Cds-CtH_Cds-C=SCs", + index = 365, + label = "Cds-CsCs_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 358, - label = "Cds-CtH_Cds-OneDeOs", + index = 366, + label = "Cds-SsH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 359, - label = "Cds-CtH_Cds-CtOs", + index = 367, + label = "Cds-SsCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 360, - label = "Cds-CtH_Cds-CbOs", + index = 368, + label = "Cds-SsSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 361, - label = "Cds-CtH_Cds-COOs", + index = 369, + label = "Cds-N3sH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 362, - label = "Cds-CtH_Cds-CdOs", + index = 370, + label = "Cds-OsH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 363, - label = "Cds-CtH_Cds-C=SOs", + index = 371, + label = "Cds-OsH_Cds-CsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 364, - label = "Cds-CtH_Cds-OneDeSs", + index = 372, + label = "Cds-OsCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 365, - label = "Cds-CtH_Cds-CtSs", + index = 373, + label = "Cds-OsOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 366, - label = "Cds-CtH_Cds-CbSs", + index = 374, + label = "Cds-OsSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 367, - label = "Cds-CtH_Cds-COSs", + index = 375, + label = "Cds-OneDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 368, - label = "Cds-CtH_Cds-CdSs", + index = 376, + label = "Cds-OneDeH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 369, - label = "Cds-CtH_Cds-C=SSs", + index = 377, + label = "Cds-CtH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 370, - label = "Cds-CtH_Cds-TwoDe", + index = 378, + label = "Cds-CtH_Cds-HH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 371, - label = "Cds-CtH_Cds-CtCt", + index = 379, + label = "Cds-CtH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 372, - label = "Cds-CtH_Cds-CtCb", + index = 380, + label = "Cds-CtH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 373, - label = "Cds-CtH_Cds-CtCO", + index = 381, + label = "Cds-CtH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 374, - label = "Cds-CtH_Cds-CbCb", + index = 382, + label = "Cds-CtH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 375, - label = "Cds-CtH_Cds-CbCO", + index = 383, + label = "Cds-CtH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 376, - label = "Cds-CtH_Cds-COCO", + index = 384, + label = "Cds-CtH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 377, - label = "Cds-CtH_Cds-CdCt", + index = 385, + label = "Cds-CtH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 378, - label = "Cds-CtH_Cds-CdCb", + index = 386, + label = "Cds-CtH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 379, - label = "Cds-CtH_Cds-CdCO", + index = 387, + label = "Cds-CtH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 380, - label = "Cds-CtH_Cds-CtC=S", + index = 388, + label = "Cds-CtH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 381, - label = "Cds-CtH_Cds-CbC=S", + index = 389, + label = "Cds-CtH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 382, - label = "Cds-CtH_Cds-COC=S", + index = 390, + label = "Cds-CtH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 383, - label = "Cds-CtH_Cds-CdCd", + index = 391, + label = "Cds-CtH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 384, - label = "Cds-CtH_Cds-CdC=S", + index = 392, + label = "Cds-CtH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 385, - label = "Cds-CtH_Cds-C=SC=S", + index = 393, + label = "Cds-CtH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 386, - label = "Cds-CbH_Cds", + index = 394, + label = "Cds-CtH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 387, - label = "Cds-CbH_Cds-HH", + index = 395, + label = "Cds-CtH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 388, - label = "Cds-CbH_Cds-CsH", + index = 396, + label = "Cds-CtH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 389, - label = "Cds-CbH_Cds-CsCs", + index = 397, + label = "Cds-CtH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 390, - label = "Cds-CbH_Cds-OsH", + index = 398, + label = "Cds-CtH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 391, - label = "Cds-CbH_Cds-OsCs", + index = 399, + label = "Cds-CtH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 392, - label = "Cds-CbH_Cds-OsOs", + index = 400, + label = "Cds-CtH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 393, - label = "Cds-CbH_Cds-SsH", + index = 401, + label = "Cds-CtH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 394, - label = "Cds-CbH_Cds-SsCs", + index = 402, + label = "Cds-CtH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 395, - label = "Cds-CbH_Cds-SsOs", + index = 403, + label = "Cds-CtH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 396, - label = "Cds-CbH_Cds-SsSs", + index = 404, + label = "Cds-CtH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 397, - label = "Cds-CbH_Cds-OneDe", + index = 405, + label = "Cds-CtH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 398, - label = "Cds-CbH_Cds-OneDeH", + index = 406, + label = "Cds-CtH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 399, - label = "Cds-CbH_Cds-CtH", + index = 407, + label = "Cds-CtH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 400, - label = "Cds-CbH_Cds-CbH", + index = 408, + label = "Cds-CtH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 401, - label = "Cds-CbH_Cds-COH", + index = 409, + label = "Cds-CtH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 402, - label = "Cds-CbH_Cds-CdH", + index = 410, + label = "Cds-CtH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 1079, - label = "Cds-CbH_Cds-Cd(CdCb)H", + index = 411, + label = "Cds-CtH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cb u0 {7,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 403, - label = "Cds-CbH_Cds-C=SH", + index = 412, + label = "Cds-CtH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 404, - label = "Cds-CbH_Cds-OneDeCs", + index = 413, + label = "Cds-CtH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 405, - label = "Cds-CbH_Cds-CtCs", + index = 414, + label = "Cds-CtH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 406, - label = "Cds-CbH_Cds-CbCs", + index = 415, + label = "Cds-CtH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 407, - label = "Cds-CbH_Cds-COCs", + index = 416, + label = "Cds-CtH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 408, - label = "Cds-CbH_Cds-CdCs", + index = 417, + label = "Cds-CtH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 409, - label = "Cds-CbH_Cds-C=SCs", + index = 418, + label = "Cds-CtH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 410, - label = "Cds-CbH_Cds-OneDeOs", + index = 419, + label = "Cds-CtH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 411, - label = "Cds-CbH_Cds-CtOs", + index = 420, + label = "Cds-CtH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 412, - label = "Cds-CbH_Cds-CbOs", + index = 421, + label = "Cds-CtH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 413, - label = "Cds-CbH_Cds-COOs", + index = 422, + label = "Cds-CtH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 414, - label = "Cds-CbH_Cds-CdOs", + index = 423, + label = "Cds-CtH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 415, - label = "Cds-CbH_Cds-C=SOs", + index = 424, + label = "Cds-CtH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 416, - label = "Cds-CbH_Cds-OneDeSs", + index = 425, + label = "Cds-CtH_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 417, - label = "Cds-CbH_Cds-CtSs", + index = 426, + label = "Cds-CtH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 418, - label = "Cds-CbH_Cds-CbSs", + index = 427, + label = "Cds-CtH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 419, - label = "Cds-CbH_Cds-COSs", + index = 428, + label = "Cds-CtH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 420, - label = "Cds-CbH_Cds-CdSs", + index = 429, + label = "Cds-CbH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 421, - label = "Cds-CbH_Cds-C=SSs", + index = 430, + label = "Cds-CbH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 422, - label = "Cds-CbH_Cds-TwoDe", + index = 431, + label = "Cds-CbH_Cds-CsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 423, - label = "Cds-CbH_Cds-CtCt", + index = 432, + label = "Cds-CbH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 424, - label = "Cds-CbH_Cds-CtCb", + index = 433, + label = "Cds-CbH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 425, - label = "Cds-CbH_Cds-CtCO", + index = 434, + label = "Cds-CbH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 426, - label = "Cds-CbH_Cds-CbCb", + index = 435, + label = "Cds-CbH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 427, - label = "Cds-CbH_Cds-CbCO", + index = 436, + label = "Cds-CbH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 428, - label = "Cds-CbH_Cds-COCO", + index = 437, + label = "Cds-CbH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 429, - label = "Cds-CbH_Cds-CdCt", + index = 438, + label = "Cds-CbH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 430, - label = "Cds-CbH_Cds-CdCb", + index = 439, + label = "Cds-CbH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 431, - label = "Cds-CbH_Cds-CdCO", + index = 440, + label = "Cds-CbH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 432, - label = "Cds-CbH_Cds-CtC=S", + index = 441, + label = "Cds-CbH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 433, - label = "Cds-CbH_Cds-CbC=S", + index = 442, + label = "Cds-CbH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 434, - label = "Cds-CbH_Cds-COC=S", + index = 443, + label = "Cds-CbH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 435, - label = "Cds-CbH_Cds-CdCd", + index = 444, + label = "Cds-CbH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 436, - label = "Cds-CbH_Cds-CdC=S", + index = 445, + label = "Cds-CbH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 437, - label = "Cds-CbH_Cds-C=SC=S", + index = 446, + label = "Cds-CbH_Cds-Cd(CdCb)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cb u0 {7,S} """, kinetics = None, ) entry( - index = 438, - label = "Cds-COH_Cds", + index = 447, + label = "Cds-CbH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 439, - label = "Cds-CdH_Cds", + index = 448, + label = "Cds-CbH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 440, - label = "Cds-CdH_Cds-HH", + index = 449, + label = "Cds-CbH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 441, - label = "Cds-CdH_Cds-CsH", + index = 450, + label = "Cds-CbH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 442, - label = "Cds-CdH_Cds-CsCs", + index = 451, + label = "Cds-CbH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 443, - label = "Cds-CdH_Cds-OsH", + index = 452, + label = "Cds-CbH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 444, - label = "Cds-CdH_Cds-OsCs", + index = 453, + label = "Cds-CbH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 445, - label = "Cds-CdH_Cds-OsOs", + index = 454, + label = "Cds-CbH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 446, - label = "Cds-CdH_Cds-SsH", + index = 455, + label = "Cds-CbH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 447, - label = "Cds-CdH_Cds-SsCs", + index = 456, + label = "Cds-CbH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 448, - label = "Cds-CdH_Cds-SsOs", + index = 457, + label = "Cds-CbH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 449, - label = "Cds-CdH_Cds-SsSs", + index = 458, + label = "Cds-CbH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 450, - label = "Cds-CdH_Cds-OneDe", + index = 459, + label = "Cds-CbH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 451, - label = "Cds-CdH_Cds-OneDeH", + index = 460, + label = "Cds-CbH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 452, - label = "Cds-CdH_Cds-CtH", + index = 461, + label = "Cds-CbH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 453, - label = "Cds-CdH_Cds-CbH", + index = 462, + label = "Cds-CbH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 1077, - label = "Cds-CdH_Cds-Cb(Cb)H_cycle", + index = 463, + label = "Cds-CbH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} {8,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {8,B} -7 C u0 {3,D} -8 Cb u0 {6,B} {3,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 1075, - label = "Cds(CdCb)-CdH_Cds-CbH_cycle", + index = 464, + label = "Cds-CbH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {8,B} -7 Cd u0 {3,D} {8,S} -8 Cb u0 {7,S} {6,B} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 454, - label = "Cds-CdH_Cds-COH", + index = 465, + label = "Cds-CbH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 455, - label = "Cds-CdH_Cds-CdH", + index = 466, + label = "Cds-CbH_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 467, + label = "Cds-CbH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 456, - label = "Cds-CdH_Cds-C=SH", + index = 468, + label = "Cds-CbH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 457, - label = "Cds-CdH_Cds-OneDeCs", + index = 469, + label = "Cds-CbH_Cds-CtCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 458, - label = "Cds-CdH_Cds-CtCs", + index = 470, + label = "Cds-CbH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 459, - label = "Cds-CdH_Cds-CbCs", + index = 471, + label = "Cds-CbH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 460, - label = "Cds-CdH_Cds-COCs", + index = 472, + label = "Cds-CbH_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 CO u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 461, - label = "Cds-CdH_Cds-CdCs", + index = 473, + label = "Cds-CbH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 462, - label = "Cds-CdH_Cds-C=SCs", + index = 474, + label = "Cds-CbH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 463, - label = "Cds-CdH_Cds-OneDeOs", + index = 475, + label = "Cds-CbH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 464, - label = "Cds-CdH_Cds-CtOs", + index = 476, + label = "Cds-CbH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 465, - label = "Cds-CdH_Cds-CbOs", + index = 477, + label = "Cds-CbH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 466, - label = "Cds-CdH_Cds-COOs", + index = 478, + label = "Cds-CbH_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 467, - label = "Cds-CdH_Cds-CdOs", + index = 479, + label = "Cds-CbH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} +7 C u0 {5,D} 8 C u0 {6,D} """, kinetics = None, ) entry( - index = 468, - label = "Cds-CdH_Cds-C=SOs", + index = 480, + label = "Cds-CbH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CS u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 469, - label = "Cds-CdH_Cds-OneDeSs", + index = 481, + label = "Cds-CbH_Cds-C=SC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 470, - label = "Cds-CdH_Cds-CtSs", + index = 482, + label = "Cds-COH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 CO u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 471, - label = "Cds-CdH_Cds-CbSs", + index = 483, + label = "Cds-CdH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 472, - label = "Cds-CdH_Cds-COSs", + index = 484, + label = "Cds-CdH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 473, - label = "Cds-CdH_Cds-CdSs", + index = 485, + label = "Cds-CdH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} """, kinetics = None, ) entry( - index = 474, - label = "Cds-CdH_Cds-C=SSs", + index = 486, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 475, - label = "Cds-CdH_Cds-TwoDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} {8,S} +6 H u0 {2,S} +7 Cd u0 {3,D} {8,S} +8 Cs u0 {5,S} {7,S} """, kinetics = None, ) entry( - index = 476, - label = "Cds-CdH_Cds-CtCt", + index = 487, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} {7,S} +6 H u0 {2,S} +7 C u0 {3,D} {5,S} """, kinetics = None, ) entry( - index = 477, - label = "Cds-CdH_Cds-CtCb", + index = 488, + label = "Cds-CdH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 478, - label = "Cds-CdH_Cds-CtCO", + index = 489, + label = "Cds-CdH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 479, - label = "Cds-CdH_Cds-CbCb", + index = 490, + label = "Cds-CdH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 480, - label = "Cds-CdH_Cds-CbCO", + index = 491, + label = "Cds-CdH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 481, - label = "Cds-CdH_Cds-COCO", + index = 492, + label = "Cds-CdH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 482, - label = "Cds-CdH_Cds-CdCt", + index = 493, + label = "Cds-CdH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 483, - label = "Cds-CdH_Cds-CdCb", + index = 494, + label = "Cds-CdH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 484, - label = "Cds-CdH_Cds-CdCO", + index = 495, + label = "Cds-CdH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 485, - label = "Cds-CdH_Cds-CtC=S", + index = 496, + label = "Cds-CdH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 486, - label = "Cds-CdH_Cds-CbC=S", + index = 497, + label = "Cds-CdH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 487, - label = "Cds-CdH_Cds-COC=S", + index = 498, + label = "Cds-CdH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 488, - label = "Cds-CdH_Cds-CdCd", + index = 499, + label = "Cds-CdH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 1081, - label = "Cds-CdH_Cds-CdCd_cyc6", + index = 500, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} {11,S} -7 C u0 {3,D} -8 Cd u0 {5,D} {10,S} -9 C u0 {6,D} -10 Cd u0 {8,S} {11,D} -11 Cd u0 {10,D} {6,S} +5 H u0 {2,S} +6 Cb u0 {2,S} {8,B} +7 Cd u0 {3,D} {8,S} +8 Cb u0 {6,B} {7,S} """, kinetics = None, ) entry( - index = 1082, - label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", + index = 501, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} {9,S} +3 Cd u0 {1,S} {7,D} {8,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} {11,S} +5 H u0 {2,S} +6 Cb u0 {2,S} {8,B} 7 C u0 {3,D} -8 Cd u0 {5,D} {10,S} -9 C u0 {6,D} {3,S} -10 Cd u0 {8,S} {11,D} -11 Cd u0 {10,D} {6,S} +8 Cb u0 {3,S} {6,B} """, kinetics = None, ) entry( - index = 489, - label = "Cds-CdH_Cds-CdC=S", + index = 502, + label = "Cds-CdH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CS u0 {2,S} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} """, kinetics = None, ) entry( - index = 490, - label = "Cds-CdH_Cds-C=SC=S", + index = 503, + label = "Cds-CdH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 491, - label = "Cds-C=SH_Cds", + index = 504, + label = "Cds-CdH_Cds-CdH_cyc5_1", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,S} {8,D} +7 Cd u0 {3,D} {6,S} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 492, - label = "Cds-OneDeCs_Cds", + index = 505, + label = "Cds-CdH_Cds-CdH_cyc5_2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,S} {8,D} +7 Cd u0 {3,D} {6,S} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 493, - label = "Cds-CtCs_Cds", + index = 506, + label = "Cds-CdH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 494, - label = "Cds-CtCs_Cds-HH", + index = 507, + label = "Cds-CdH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 495, - label = "Cds-CtCs_Cds-CsH", + index = 508, + label = "Cds-CdH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 496, - label = "Cds-CtCs_Cds-CsCs", + index = 509, + label = "Cds-CdH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 497, - label = "Cds-CtCs_Cds-OsH", + index = 510, + label = "Cds-CdH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 498, - label = "Cds-CtCs_Cds-OsCs", + index = 511, + label = "Cds-CdH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 499, - label = "Cds-CtCs_Cds-OsOs", + index = 512, + label = "Cds-CdH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 500, - label = "Cds-CtCs_Cds-SsH", + index = 513, + label = "Cds-CdH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 501, - label = "Cds-CtCs_Cds-SsCs", + index = 514, + label = "Cds-CdH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 502, - label = "Cds-CtCs_Cds-SsOs", + index = 515, + label = "Cds-CdH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 503, - label = "Cds-CtCs_Cds-SsSs", + index = 516, + label = "Cds-CdH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 504, - label = "Cds-CtCs_Cds-OneDe", + index = 517, + label = "Cds-CdH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 505, - label = "Cds-CtCs_Cds-OneDeH", + index = 518, + label = "Cds-CdH_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 519, + label = "Cds-CdH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 506, - label = "Cds-CtCs_Cds-CtH", + index = 520, + label = "Cds-CdH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 507, - label = "Cds-CtCs_Cds-CbH", + index = 521, + label = "Cds-CdH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 508, - label = "Cds-CtCs_Cds-COH", + index = 522, + label = "Cds-CdH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 509, - label = "Cds-CtCs_Cds-CdH", + index = 523, + label = "Cds-CdH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 510, - label = "Cds-CtCs_Cds-C=SH", + index = 524, + label = "Cds-CdH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 511, - label = "Cds-CtCs_Cds-OneDeCs", + index = 525, + label = "Cds-CdH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 512, - label = "Cds-CtCs_Cds-CtCs", + index = 526, + label = "Cds-CdH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 513, - label = "Cds-CtCs_Cds-CbCs", + index = 527, + label = "Cds-CdH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 514, - label = "Cds-CtCs_Cds-COCs", + index = 528, + label = "Cds-CdH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 515, - label = "Cds-CtCs_Cds-CdCs", + index = 529, + label = "Cds-CdH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 516, - label = "Cds-CtCs_Cds-C=SCs", + index = 530, + label = "Cds-CdH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 517, - label = "Cds-CtCs_Cds-OneDeOs", + index = 531, + label = "Cds-CdH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 518, - label = "Cds-CtCs_Cds-CtOs", + index = 532, + label = "Cds-CdH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 519, - label = "Cds-CtCs_Cds-CbOs", + index = 533, + label = "Cds-CdH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 520, - label = "Cds-CtCs_Cds-COOs", + index = 534, + label = "Cds-CdH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 521, - label = "Cds-CtCs_Cds-CdOs", + index = 535, + label = "Cds-CdH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 522, - label = "Cds-CtCs_Cds-C=SOs", + index = 536, + label = "Cds-CdH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 523, - label = "Cds-CtCs_Cds-OneDeSs", + index = 537, + label = "Cds-CdH_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 524, - label = "Cds-CtCs_Cds-CtSs", + index = 538, + label = "Cds-CdH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {5,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 525, - label = "Cds-CtCs_Cds-CbSs", + index = 539, + label = "Cds-CdH_Cds-CdCd_cyc6", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} {11,S} +7 C u0 {3,D} +8 Cd u0 {5,D} {10,S} +9 C u0 {6,D} +10 Cd u0 {8,S} {11,D} +11 Cd u0 {6,S} {10,D} """, kinetics = None, ) entry( - index = 526, - label = "Cds-CtCs_Cds-COSs", + index = 540, + label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} {9,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} {11,S} +7 C u0 {3,D} +8 Cd u0 {5,D} {10,S} +9 C u0 {3,S} {6,D} +10 Cd u0 {8,S} {11,D} +11 Cd u0 {6,S} {10,D} """, kinetics = None, ) entry( - index = 527, - label = "Cds-CtCs_Cds-CdSs", + index = 541, + label = "Cds-CdH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 528, - label = "Cds-CtCs_Cds-C=SSs", + index = 542, + label = "Cds-CdH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CS u0 {2,S} 6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 529, - label = "Cds-CtCs_Cds-TwoDe", + index = 543, + label = "Cds-C=SH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 530, - label = "Cds-CtCs_Cds-CtCt", + index = 544, + label = "Cds-OneDeCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 531, - label = "Cds-CtCs_Cds-CtCb", + index = 545, + label = "Cds-CtCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 532, - label = "Cds-CtCs_Cds-CtCO", + index = 546, + label = "Cds-CtCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 533, - label = "Cds-CtCs_Cds-CbCb", + index = 547, + label = "Cds-CtCs_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 534, - label = "Cds-CtCs_Cds-CbCO", + index = 548, + label = "Cds-CtCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 535, - label = "Cds-CtCs_Cds-COCO", + index = 549, + label = "Cds-CtCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 536, - label = "Cds-CtCs_Cds-CdCt", + index = 550, + label = "Cds-CtCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 537, - label = "Cds-CtCs_Cds-CdCb", + index = 551, + label = "Cds-CtCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 538, - label = "Cds-CtCs_Cds-CdCO", + index = 552, + label = "Cds-CtCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 539, - label = "Cds-CtCs_Cds-CtC=S", + index = 553, + label = "Cds-CtCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 540, - label = "Cds-CtCs_Cds-CbC=S", + index = 554, + label = "Cds-CtCs_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 541, - label = "Cds-CtCs_Cds-COC=S", + index = 555, + label = "Cds-CtCs_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 542, - label = "Cds-CtCs_Cds-CdCd", + index = 556, + label = "Cds-CtCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 543, - label = "Cds-CtCs_Cds-CdC=S", + index = 557, + label = "Cds-CtCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 544, - label = "Cds-CtCs_Cds-C=SC=S", + index = 558, + label = "Cds-CtCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 545, - label = "Cds-CbCs_Cds", + index = 559, + label = "Cds-CtCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 546, - label = "Cds-CbCs_Cds-HH", + index = 560, + label = "Cds-CtCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 547, - label = "Cds-CbCs_Cds-CsH", + index = 561, + label = "Cds-CtCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 548, - label = "Cds-CbCs_Cds-CsCs", + index = 562, + label = "Cds-CtCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 549, - label = "Cds-CbCs_Cds-OsH", + index = 563, + label = "Cds-CtCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 550, - label = "Cds-CbCs_Cds-OsCs", + index = 564, + label = "Cds-CtCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 551, - label = "Cds-CbCs_Cds-OsOs", + index = 565, + label = "Cds-CtCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 552, - label = "Cds-CbCs_Cds-SsH", + index = 566, + label = "Cds-CtCs_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 553, - label = "Cds-CbCs_Cds-SsCs", + index = 567, + label = "Cds-CtCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 554, - label = "Cds-CbCs_Cds-SsOs", + index = 568, + label = "Cds-CtCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 555, - label = "Cds-CbCs_Cds-SsSs", + index = 569, + label = "Cds-CtCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 556, - label = "Cds-CbCs_Cds-OneDe", + index = 570, + label = "Cds-CtCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -""", +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", kinetics = None, ) entry( - index = 557, - label = "Cds-CbCs_Cds-OneDeH", + index = 571, + label = "Cds-CtCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 558, - label = "Cds-CbCs_Cds-CtH", + index = 572, + label = "Cds-CtCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 559, - label = "Cds-CbCs_Cds-CbH", + index = 573, + label = "Cds-CtCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 560, - label = "Cds-CbCs_Cds-COH", + index = 574, + label = "Cds-CtCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 561, - label = "Cds-CbCs_Cds-CdH", + index = 575, + label = "Cds-CtCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 562, - label = "Cds-CbCs_Cds-C=SH", + index = 576, + label = "Cds-CtCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 563, - label = "Cds-CbCs_Cds-OneDeCs", + index = 577, + label = "Cds-CtCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 564, - label = "Cds-CbCs_Cds-CtCs", + index = 578, + label = "Cds-CtCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 565, - label = "Cds-CbCs_Cds-CbCs", + index = 579, + label = "Cds-CtCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 566, - label = "Cds-CbCs_Cds-COCs", + index = 580, + label = "Cds-CtCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 567, - label = "Cds-CbCs_Cds-CdCs", + index = 581, + label = "Cds-CtCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 568, - label = "Cds-CbCs_Cds-C=SCs", + index = 582, + label = "Cds-CtCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 569, - label = "Cds-CbCs_Cds-OneDeOs", + index = 583, + label = "Cds-CtCs_Cds-CtCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 570, - label = "Cds-CbCs_Cds-CtOs", + index = 584, + label = "Cds-CtCs_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 571, - label = "Cds-CbCs_Cds-CbOs", + index = 585, + label = "Cds-CtCs_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} +5 Cb u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 572, - label = "Cds-CbCs_Cds-COOs", + index = 586, + label = "Cds-CtCs_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} +5 Cb u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 573, - label = "Cds-CbCs_Cds-CdOs", + index = 587, + label = "Cds-CtCs_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 574, - label = "Cds-CbCs_Cds-C=SOs", + index = 588, + label = "Cds-CtCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 575, - label = "Cds-CbCs_Cds-OneDeSs", + index = 589, + label = "Cds-CtCs_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 576, - label = "Cds-CbCs_Cds-CtSs", + index = 590, + label = "Cds-CtCs_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 577, - label = "Cds-CbCs_Cds-CbSs", + index = 591, + label = "Cds-CtCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 578, - label = "Cds-CbCs_Cds-COSs", + index = 592, + label = "Cds-CtCs_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 579, - label = "Cds-CbCs_Cds-CdSs", + index = 593, + label = "Cds-CtCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 580, - label = "Cds-CbCs_Cds-C=SSs", + index = 594, + label = "Cds-CtCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 581, - label = "Cds-CbCs_Cds-TwoDe", + index = 595, + label = "Cds-CtCs_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 582, - label = "Cds-CbCs_Cds-CtCt", + index = 596, + label = "Cds-CtCs_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 583, - label = "Cds-CbCs_Cds-CtCb", + index = 597, + label = "Cds-CbCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 584, - label = "Cds-CbCs_Cds-CtCO", + index = 598, + label = "Cds-CbCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 585, - label = "Cds-CbCs_Cds-CbCb", + index = 599, + label = "Cds-CbCs_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 586, - label = "Cds-CbCs_Cds-CbCO", + index = 600, + label = "Cds-CbCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 587, - label = "Cds-CbCs_Cds-COCO", + index = 601, + label = "Cds-CbCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 588, - label = "Cds-CbCs_Cds-CdCt", + index = 602, + label = "Cds-CbCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 589, - label = "Cds-CbCs_Cds-CdCb", + index = 603, + label = "Cds-CbCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 590, - label = "Cds-CbCs_Cds-CdCO", + index = 604, + label = "Cds-CbCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 591, - label = "Cds-CbCs_Cds-CtC=S", + index = 605, + label = "Cds-CbCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 592, - label = "Cds-CbCs_Cds-CbC=S", + index = 606, + label = "Cds-CbCs_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 593, - label = "Cds-CbCs_Cds-COC=S", + index = 607, + label = "Cds-CbCs_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 594, - label = "Cds-CbCs_Cds-CdCd", + index = 608, + label = "Cds-CbCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 595, - label = "Cds-CbCs_Cds-CdC=S", + index = 609, + label = "Cds-CbCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 596, - label = "Cds-CbCs_Cds-C=SC=S", + index = 610, + label = "Cds-CbCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 597, - label = "Cds-COCs_Cds", + index = 611, + label = "Cds-CbCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 598, - label = "Cds-CdCs_Cds", + index = 612, + label = "Cds-CbCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 599, - label = "Cds-CdCs_Cds-HH", + index = 613, + label = "Cds-CbCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 600, - label = "Cds-CdCs_Cds-CsH", + index = 614, + label = "Cds-CbCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 601, - label = "Cds-CdCs_Cds-CsCs", + index = 615, + label = "Cds-CbCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 602, - label = "Cds-CdCs_Cds-OsH", + index = 616, + label = "Cds-CbCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 603, - label = "Cds-CdCs_Cds-OsCs", + index = 617, + label = "Cds-CbCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 604, - label = "Cds-CdCs_Cds-OsOs", + index = 618, + label = "Cds-CbCs_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 605, - label = "Cds-CdCs_Cds-SsH", + index = 619, + label = "Cds-CbCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 606, - label = "Cds-CdCs_Cds-SsCs", + index = 620, + label = "Cds-CbCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 607, - label = "Cds-CdCs_Cds-SsOs", + index = 621, + label = "Cds-CbCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 608, - label = "Cds-CdCs_Cds-SsSs", + index = 622, + label = "Cds-CbCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 609, - label = "Cds-CdCs_Cds-OneDe", + index = 623, + label = "Cds-CbCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 610, - label = "Cds-CdCs_Cds-OneDeH", + index = 624, + label = "Cds-CbCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 611, - label = "Cds-CdCs_Cds-CtH", + index = 625, + label = "Cds-CbCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 612, - label = "Cds-CdCs_Cds-CbH", + index = 626, + label = "Cds-CbCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 613, - label = "Cds-CdCs_Cds-COH", + index = 627, + label = "Cds-CbCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 614, - label = "Cds-CdCs_Cds-CdH", + index = 628, + label = "Cds-CbCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 615, - label = "Cds-CdCs_Cds-C=SH", + index = 629, + label = "Cds-CbCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 616, - label = "Cds-CdCs_Cds-OneDeCs", + index = 630, + label = "Cds-CbCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 617, - label = "Cds-CdCs_Cds-CtCs", + index = 631, + label = "Cds-CbCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 618, - label = "Cds-CdCs_Cds-CbCs", + index = 632, + label = "Cds-CbCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -""", +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", kinetics = None, ) entry( - index = 619, - label = "Cds-CdCs_Cds-COCs", + index = 633, + label = "Cds-CbCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 620, - label = "Cds-CdCs_Cds-CdCs", + index = 634, + label = "Cds-CbCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 621, - label = "Cds-CdCs_Cds-C=SCs", + index = 635, + label = "Cds-CbCs_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 622, - label = "Cds-CdCs_Cds-OneDeOs", + index = 636, + label = "Cds-CbCs_Cds-CtCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 623, - label = "Cds-CdCs_Cds-CtOs", + index = 637, + label = "Cds-CbCs_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 624, - label = "Cds-CdCs_Cds-CbOs", + index = 638, + label = "Cds-CbCs_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 625, - label = "Cds-CdCs_Cds-COOs", + index = 639, + label = "Cds-CbCs_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} +5 CO u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 626, - label = "Cds-CdCs_Cds-CdOs", + index = 640, + label = "Cds-CbCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 627, - label = "Cds-CdCs_Cds-C=SOs", + index = 641, + label = "Cds-CbCs_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 628, - label = "Cds-CdCs_Cds-OneDeSs", + index = 642, + label = "Cds-CbCs_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 629, - label = "Cds-CdCs_Cds-CtSs", + index = 643, + label = "Cds-CbCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 630, - label = "Cds-CdCs_Cds-CbSs", + index = 644, + label = "Cds-CbCs_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 631, - label = "Cds-CdCs_Cds-COSs", + index = 645, + label = "Cds-CbCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 632, - label = "Cds-CdCs_Cds-CdSs", + index = 646, + label = "Cds-CbCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} +7 C u0 {5,D} 8 C u0 {6,D} """, kinetics = None, ) entry( - index = 633, - label = "Cds-CdCs_Cds-C=SSs", + index = 647, + label = "Cds-CbCs_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CS u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 634, - label = "Cds-CdCs_Cds-TwoDe", + index = 648, + label = "Cds-CbCs_Cds-C=SC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 635, - label = "Cds-CdCs_Cds-CtCt", + index = 649, + label = "Cds-COCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 CO u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 636, - label = "Cds-CdCs_Cds-CtCb", + index = 650, + label = "Cds-CdCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 637, - label = "Cds-CdCs_Cds-CtCO", + index = 651, + label = "Cds-CdCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 638, - label = "Cds-CdCs_Cds-CbCb", + index = 652, + label = "Cds-CdCs_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 639, - label = "Cds-CdCs_Cds-CbCO", + index = 653, + label = "Cds-CdCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 640, - label = "Cds-CdCs_Cds-COCO", + index = 654, + label = "Cds-CdCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 641, - label = "Cds-CdCs_Cds-CdCt", + index = 655, + label = "Cds-CdCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 642, - label = "Cds-CdCs_Cds-CdCb", + index = 656, + label = "Cds-CdCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 643, - label = "Cds-CdCs_Cds-CdCO", + index = 657, + label = "Cds-CdCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 644, - label = "Cds-CdCs_Cds-CtC=S", + index = 658, + label = "Cds-CdCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 645, - label = "Cds-CdCs_Cds-CbC=S", + index = 659, + label = "Cds-CdCs_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 660, + label = "Cds-CdCs_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 661, + label = "Cds-CdCs_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 662, + label = "Cds-CdCs_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 663, + label = "Cds-CdCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 646, - label = "Cds-CdCs_Cds-COC=S", + index = 664, + label = "Cds-CdCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 647, - label = "Cds-CdCs_Cds-CdCd", + index = 665, + label = "Cds-CdCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 648, - label = "Cds-CdCs_Cds-CdC=S", + index = 666, + label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} -8 C u0 {5,D} +8 Cd u0 {6,D} {9,S} +9 Cd u0 {8,S} """, kinetics = None, ) entry( - index = 649, - label = "Cds-CdCs_Cds-C=SC=S", + index = 667, + label = "Cds-CdCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 650, - label = "Cds-C=SCs_Cds", + index = 668, + label = "Cds-CdCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 651, - label = "Cds-OneDeSs_Cds", + index = 669, + label = "Cds-CdCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 652, - label = "Cds-CtSs_Cds", + index = 670, + label = "Cds-CdCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 653, - label = "Cds-CbSs_Cds", + index = 671, + label = "Cds-CdCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 654, - label = "Cds-COSs_Cds", + index = 672, + label = "Cds-CdCs_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 655, - label = "Cds-CdSs_Cds", + index = 673, + label = "Cds-CdCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 656, - label = "Cds-C=SSs_Cds", + index = 674, + label = "Cds-CdCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 657, - label = "Cds-OneDeOs_Cds", + index = 675, + label = "Cds-CdCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 658, - label = "Cds-CtOs_Cds", + index = 676, + label = "Cds-CdCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 659, - label = "Cds-CbOs_Cds", + index = 677, + label = "Cds-CdCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 660, - label = "Cds-COOs_Cds", + index = 678, + label = "Cds-CdCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 661, - label = "Cds-CdOs_Cds", + index = 679, + label = "Cds-CdCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 662, - label = "Cds-C=SOs_Cds", + index = 680, + label = "Cds-CdCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 663, - label = "Cds-TwoDe_Cds", + index = 681, + label = "Cds-CdCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 664, - label = "Cds-CtCt_Cds", + index = 682, + label = "Cds-CdCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 665, - label = "Cds-CtCt_Cds-HH", + index = 683, + label = "Cds-CdCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 666, - label = "Cds-CtCt_Cds-CsH", + index = 684, + label = "Cds-CdCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 667, - label = "Cds-CtCt_Cds-CsCs", + index = 685, + label = "Cds-CdCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 668, - label = "Cds-CtCt_Cds-OsH", + index = 686, + label = "Cds-CdCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 669, - label = "Cds-CtCt_Cds-OsCs", + index = 687, + label = "Cds-CdCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 670, - label = "Cds-CtCt_Cds-OsOs", + index = 688, + label = "Cds-CdCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 671, - label = "Cds-CtCt_Cds-SsH", + index = 689, + label = "Cds-CdCs_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 672, - label = "Cds-CtCt_Cds-SsCs", + index = 690, + label = "Cds-CdCs_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 673, - label = "Cds-CtCt_Cds-SsOs", + index = 691, + label = "Cds-CdCs_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 674, - label = "Cds-CtCt_Cds-SsSs", + index = 692, + label = "Cds-CdCs_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 675, - label = "Cds-CtCt_Cds-OneDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 676, - label = "Cds-CtCt_Cds-OneDeH", + index = 693, + label = "Cds-CdCs_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 677, - label = "Cds-CtCt_Cds-CtH", + index = 694, + label = "Cds-CdCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 678, - label = "Cds-CtCt_Cds-CbH", + index = 695, + label = "Cds-CdCs_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 679, - label = "Cds-CtCt_Cds-COH", + index = 696, + label = "Cds-CdCs_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 680, - label = "Cds-CtCt_Cds-CdH", + index = 697, + label = "Cds-CdCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 681, - label = "Cds-CtCt_Cds-C=SH", + index = 698, + label = "Cds-CdCs_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 682, - label = "Cds-CtCt_Cds-OneDeCs", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 683, - label = "Cds-CtCt_Cds-CtCs", + index = 699, + label = "Cds-CdCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 684, - label = "Cds-CtCt_Cds-CbCs", + index = 700, + label = "Cds-CdCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {5,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 685, - label = "Cds-CtCt_Cds-COCs", + index = 701, + label = "Cds-CdCs_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 686, - label = "Cds-CtCt_Cds-CdCs", + index = 702, + label = "Cds-CdCs_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 687, - label = "Cds-CtCt_Cds-C=SCs", + index = 703, + label = "Cds-C=SCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 688, - label = "Cds-CtCt_Cds-OneDeOs", + index = 704, + label = "Cds-OneDeSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 689, - label = "Cds-CtCt_Cds-CtOs", + index = 705, + label = "Cds-CtSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 690, - label = "Cds-CtCt_Cds-CbOs", + index = 706, + label = "Cds-CbSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 691, - label = "Cds-CtCt_Cds-COOs", + index = 707, + label = "Cds-COSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 692, - label = "Cds-CtCt_Cds-CdOs", + index = 708, + label = "Cds-CdSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 693, - label = "Cds-CtCt_Cds-C=SOs", + index = 709, + label = "Cds-C=SSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 694, - label = "Cds-CtCt_Cds-OneDeSs", + index = 710, + label = "Cds-OneDeOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 695, - label = "Cds-CtCt_Cds-CtSs", + index = 711, + label = "Cds-CtOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 696, - label = "Cds-CtCt_Cds-CbSs", + index = 712, + label = "Cds-CbOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 697, - label = "Cds-CtCt_Cds-COSs", + index = 713, + label = "Cds-COOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 698, - label = "Cds-CtCt_Cds-CdSs", + index = 714, + label = "Cds-CdOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 699, - label = "Cds-CtCt_Cds-C=SSs", + index = 715, + label = "Cds-C=SOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 700, - label = "Cds-CtCt_Cds-TwoDe", + index = 716, + label = "Cds-TwoDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 701, - label = "Cds-CtCt_Cds-CtCt", + index = 717, + label = "Cds-CtCt_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 702, - label = "Cds-CtCt_Cds-CtCb", + index = 718, + label = "Cds-CtCt_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 703, - label = "Cds-CtCt_Cds-CtCO", + index = 719, + label = "Cds-CtCt_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 704, - label = "Cds-CtCt_Cds-CbCb", + index = 720, + label = "Cds-CtCt_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 705, - label = "Cds-CtCt_Cds-CbCO", + index = 721, + label = "Cds-CtCt_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 706, - label = "Cds-CtCt_Cds-COCO", + index = 722, + label = "Cds-CtCt_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 707, - label = "Cds-CtCt_Cds-CdCt", + index = 723, + label = "Cds-CtCt_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 708, - label = "Cds-CtCt_Cds-CdCb", + index = 724, + label = "Cds-CtCt_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 709, - label = "Cds-CtCt_Cds-CdCO", + index = 725, + label = "Cds-CtCt_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 710, - label = "Cds-CtCt_Cds-CtC=S", + index = 726, + label = "Cds-CtCt_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 711, - label = "Cds-CtCt_Cds-CbC=S", + index = 727, + label = "Cds-CtCt_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 712, - label = "Cds-CtCt_Cds-COC=S", + index = 728, + label = "Cds-CtCt_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 713, - label = "Cds-CtCt_Cds-CdCd", + index = 729, + label = "Cds-CtCt_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 714, - label = "Cds-CtCt_Cds-CdC=S", + index = 730, + label = "Cds-CtCt_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 715, - label = "Cds-CtCt_Cds-C=SC=S", + index = 731, + label = "Cds-CtCt_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 716, - label = "Cds-CtCb_Cds", + index = 732, + label = "Cds-CtCt_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 717, - label = "Cds-CtCO_Cds", + index = 733, + label = "Cds-CtCt_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 718, - label = "Cds-CbCb_Cds", + index = 734, + label = "Cds-CtCt_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 719, - label = "Cds-CbCO_Cds", + index = 735, + label = "Cds-CtCt_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 720, - label = "Cds-COCO_Cds", + index = 736, + label = "Cds-CtCt_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 721, - label = "Cds-CdCt_Cds", + index = 737, + label = "Cds-CtCt_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 722, - label = "Cds-CdCt_Cds-HH", + index = 738, + label = "Cds-CtCt_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 723, - label = "Cds-CdCt_Cds-CsH", + index = 739, + label = "Cds-CtCt_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 724, - label = "Cds-CdCt_Cds-CsCs", + index = 740, + label = "Cds-CtCt_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 725, - label = "Cds-CdCt_Cds-OsH", + index = 741, + label = "Cds-CtCt_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 742, + label = "Cds-CtCt_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 726, - label = "Cds-CdCt_Cds-OsCs", + index = 743, + label = "Cds-CtCt_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 727, - label = "Cds-CdCt_Cds-OsOs", + index = 744, + label = "Cds-CtCt_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 728, - label = "Cds-CdCt_Cds-SsH", + index = 745, + label = "Cds-CtCt_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 746, + label = "Cds-CtCt_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 747, + label = "Cds-CtCt_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 748, + label = "Cds-CtCt_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 729, - label = "Cds-CdCt_Cds-SsCs", + index = 749, + label = "Cds-CtCt_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 730, - label = "Cds-CdCt_Cds-SsOs", + index = 750, + label = "Cds-CtCt_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 731, - label = "Cds-CdCt_Cds-SsSs", + index = 751, + label = "Cds-CtCt_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 732, - label = "Cds-CdCt_Cds-OneDe", + index = 752, + label = "Cds-CtCt_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 733, - label = "Cds-CdCt_Cds-OneDeH", + index = 753, + label = "Cds-CtCt_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 734, - label = "Cds-CdCt_Cds-CtH", + index = 754, + label = "Cds-CtCt_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 735, - label = "Cds-CdCt_Cds-CbH", + index = 755, + label = "Cds-CtCt_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 736, - label = "Cds-CdCt_Cds-COH", + index = 756, + label = "Cds-CtCt_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 737, - label = "Cds-CdCt_Cds-CdH", - group = + index = 757, + label = "Cds-CtCt_Cds-CbCb", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 738, - label = "Cds-CdCt_Cds-C=SH", + index = 758, + label = "Cds-CtCt_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 739, - label = "Cds-CdCt_Cds-OneDeCs", + index = 759, + label = "Cds-CtCt_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 740, - label = "Cds-CdCt_Cds-CtCs", + index = 760, + label = "Cds-CtCt_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 741, - label = "Cds-CdCt_Cds-CbCs", + index = 761, + label = "Cds-CtCt_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 742, - label = "Cds-CdCt_Cds-COCs", + index = 762, + label = "Cds-CtCt_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CO u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 743, - label = "Cds-CdCt_Cds-CdCs", + index = 763, + label = "Cds-CtCt_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 744, - label = "Cds-CdCt_Cds-C=SCs", + index = 764, + label = "Cds-CtCt_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 745, - label = "Cds-CdCt_Cds-OneDeOs", + index = 765, + label = "Cds-CtCt_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 746, - label = "Cds-CdCt_Cds-CtOs", + index = 766, + label = "Cds-CtCt_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 747, - label = "Cds-CdCt_Cds-CbOs", + index = 767, + label = "Cds-CtCt_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 748, - label = "Cds-CdCt_Cds-COOs", + index = 768, + label = "Cds-CtCt_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 749, - label = "Cds-CdCt_Cds-CdOs", + index = 769, + label = "Cds-CtCb_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 750, - label = "Cds-CdCt_Cds-C=SOs", + index = 770, + label = "Cds-CtCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 751, - label = "Cds-CdCt_Cds-OneDeSs", + index = 771, + label = "Cds-CbCb_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 752, - label = "Cds-CdCt_Cds-CtSs", + index = 772, + label = "Cds-CbCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 753, - label = "Cds-CdCt_Cds-CbSs", + index = 773, + label = "Cds-COCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 754, - label = "Cds-CdCt_Cds-COSs", + index = 774, + label = "Cds-CdCt_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 755, - label = "Cds-CdCt_Cds-CdSs", + index = 775, + label = "Cds-CdCt_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} """, kinetics = None, ) entry( - index = 756, - label = "Cds-CdCt_Cds-C=SSs", + index = 776, + label = "Cds-CdCt_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 757, - label = "Cds-CdCt_Cds-TwoDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 758, - label = "Cds-CdCt_Cds-CtCt", + index = 777, + label = "Cds-CdCt_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 759, - label = "Cds-CdCt_Cds-CtCb", + index = 778, + label = "Cds-CdCt_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 760, - label = "Cds-CdCt_Cds-CtCO", + index = 779, + label = "Cds-CdCt_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 761, - label = "Cds-CdCt_Cds-CbCb", + index = 780, + label = "Cds-CdCt_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 762, - label = "Cds-CdCt_Cds-CbCO", + index = 781, + label = "Cds-CdCt_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 763, - label = "Cds-CdCt_Cds-COCO", + index = 782, + label = "Cds-CdCt_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 764, - label = "Cds-CdCt_Cds-CdCt", + index = 783, + label = "Cds-CdCt_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 765, - label = "Cds-CdCt_Cds-CdCb", + index = 784, + label = "Cds-CdCt_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 766, - label = "Cds-CdCt_Cds-CdCO", + index = 785, + label = "Cds-CdCt_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 767, - label = "Cds-CdCt_Cds-CtC=S", + index = 786, + label = "Cds-CdCt_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 768, - label = "Cds-CdCt_Cds-CbC=S", + index = 787, + label = "Cds-CdCt_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 769, - label = "Cds-CdCt_Cds-COC=S", + index = 788, + label = "Cds-CdCt_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 770, - label = "Cds-CdCt_Cds-CdCd", + index = 789, + label = "Cds-CdCt_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 771, - label = "Cds-CdCt_Cds-CdC=S", + index = 790, + label = "Cds-CdCt_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 772, - label = "Cds-CdCt_Cds-C=SC=S", + index = 791, + label = "Cds-CdCt_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 CS u0 {2,S} +5 H u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} """, @@ -11978,657 +11938,646 @@ ) entry( - index = 773, - label = "Cds-CdCb_Cds", + index = 792, + label = "Cds-CdCt_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 774, - label = "Cds-CdCO_Cds", + index = 793, + label = "Cds-CdCt_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 775, - label = "Cds-CtC=S_Cds", + index = 794, + label = "Cds-CdCt_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 776, - label = "Cds-CbC=S_Cds", + index = 795, + label = "Cds-CdCt_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 777, - label = "Cds-COC=S_Cds", + index = 796, + label = "Cds-CdCt_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 778, - label = "Cds-CdCd_Cds", + index = 797, + label = "Cds-CdCt_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 779, - label = "Cds-CdCd_Cds-HH", + index = 798, + label = "Cds-CdCt_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 780, - label = "Cds-CdCd_Cds-CsH", + index = 799, + label = "Cds-CdCt_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 781, - label = "Cds-CdCd_Cds-CsCs", + index = 800, + label = "Cds-CdCt_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 782, - label = "Cds-CdCd_Cds-OsH", + index = 801, + label = "Cds-CdCt_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 783, - label = "Cds-CdCd_Cds-OsCs", + index = 802, + label = "Cds-CdCt_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 784, - label = "Cds-CdCd_Cds-OsOs", + index = 803, + label = "Cds-CdCt_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 785, - label = "Cds-CdCd_Cds-SsH", + index = 804, + label = "Cds-CdCt_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 805, + label = "Cds-CdCt_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 786, - label = "Cds-CdCd_Cds-SsCs", + index = 806, + label = "Cds-CdCt_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 787, - label = "Cds-CdCd_Cds-SsOs", + index = 807, + label = "Cds-CdCt_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 788, - label = "Cds-CdCd_Cds-SsSs", + index = 808, + label = "Cds-CdCt_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 789, - label = "Cds-CdCd_Cds-OneDe", + index = 809, + label = "Cds-CdCt_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 790, - label = "Cds-CdCd_Cds-OneDeH", + index = 810, + label = "Cds-CdCt_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 791, - label = "Cds-CdCd_Cds-CtH", + index = 811, + label = "Cds-CdCt_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 792, - label = "Cds-CdCd_Cds-CbH", + index = 812, + label = "Cds-CdCt_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 793, - label = "Cds-CdCd_Cds-COH", + index = 813, + label = "Cds-CdCt_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 794, - label = "Cds-CdCd_Cds-CdH", + index = 814, + label = "Cds-CdCt_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 Cd u0 {2,S} {9,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 795, - label = "Cds-CdCd_Cds-C=SH", + index = 815, + label = "Cds-CdCt_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 CS u0 {2,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 796, - label = "Cds-CdCd_Cds-OneDeCs", + index = 816, + label = "Cds-CdCt_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 797, - label = "Cds-CdCd_Cds-CtCs", + index = 817, + label = "Cds-CdCt_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 798, - label = "Cds-CdCd_Cds-CbCs", + index = 818, + label = "Cds-CdCt_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 799, - label = "Cds-CdCd_Cds-COCs", + index = 819, + label = "Cds-CdCt_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 800, - label = "Cds-CdCd_Cds-CdCs", + index = 820, + label = "Cds-CdCt_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {9,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 801, - label = "Cds-CdCd_Cds-C=SCs", + index = 821, + label = "Cds-CdCt_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 802, - label = "Cds-CdCd_Cds-OneDeOs", + index = 822, + label = "Cds-CdCt_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 803, - label = "Cds-CdCd_Cds-CtOs", + index = 823, + label = "Cds-CdCt_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 804, - label = "Cds-CdCd_Cds-CbOs", + index = 824, + label = "Cds-CdCt_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 805, - label = "Cds-CdCd_Cds-COOs", + index = 825, + label = "Cds-CdCt_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 CO u0 {2,S} +4 Ct u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 806, - label = "Cds-CdCd_Cds-CdOs", + index = 826, + label = "Cds-CdCb_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {9,D} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 807, - label = "Cds-CdCd_Cds-C=SOs", + index = 827, + label = "Cds-CdCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 CS u0 {2,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 808, - label = "Cds-CdCd_Cds-OneDeSs", + index = 828, + label = "Cds-CtC=S_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 809, - label = "Cds-CdCd_Cds-CtSs", + index = 829, + label = "Cds-CbC=S_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 810, - label = "Cds-CdCd_Cds-CbSs", + index = 830, + label = "Cds-COC=S_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 811, - label = "Cds-CdCd_Cds-COSs", + index = 831, + label = "Cds-CdCd_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12636,34 +12585,33 @@ ) entry( - index = 812, - label = "Cds-CdCd_Cds-CdSs", + index = 832, + label = "Cds-CdCd_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 813, - label = "Cds-CdCd_Cds-C=SSs", + index = 833, + label = "Cds-CdCd_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12671,33 +12619,16 @@ ) entry( - index = 814, - label = "Cds-CdCd_Cds-TwoDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 815, - label = "Cds-CdCd_Cds-CtCt", + index = 834, + label = "Cds-CdCd_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12705,155 +12636,203 @@ ) entry( - index = 816, - label = "Cds-CdCd_Cds-CtCb", + index = 835, + label = "Cds-CdCd_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 817, - label = "Cds-CdCd_Cds-CtCO", + index = 836, + label = "Cds-CdCd_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 818, - label = "Cds-CdCd_Cds-CbCb", + index = 837, + label = "Cds-CdCd_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 819, - label = "Cds-CdCd_Cds-CbCO", + index = 838, + label = "Cds-CdCd_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 820, - label = "Cds-CdCd_Cds-COCO", + index = 839, + label = "Cds-CdCd_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 821, - label = "Cds-CdCd_Cds-CdCt", + index = 840, + label = "Cds-CdCd_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 822, - label = "Cds-CdCd_Cds-CdCb", + index = 841, + label = "Cds-CdCd_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 842, + label = "Cds-CdCd_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 843, + label = "Cds-CdCd_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 844, + label = "Cds-CdCd_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cb u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {5,D} """, kinetics = None, ) entry( - index = 823, - label = "Cds-CdCd_Cds-CdCO", + index = 845, + label = "Cds-CdCd_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 CO u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {5,D} """, kinetics = None, ) entry( - index = 824, - label = "Cds-CdCd_Cds-CtC=S", + index = 846, + label = "Cds-CdCd_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12861,32 +12840,33 @@ ) entry( - index = 825, - label = "Cds-CdCd_Cds-CbC=S", + index = 847, + label = "Cds-CdCd_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {9,D} 7 C u0 {3,D} 8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 826, - label = "Cds-CdCd_Cds-COC=S", + index = 848, + label = "Cds-CdCd_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 CO u0 {2,S} +5 H u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12895,53 +12875,50 @@ ) entry( - index = 827, - label = "Cds-CdCd_Cds-CdCd", + index = 849, + label = "Cds-CdCd_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cd u0 {2,S} {10,D} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} -10 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 828, - label = "Cds-CdCd_Cds-CdC=S", + index = 850, + label = "Cds-CdCd_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {5,D} """, kinetics = None, ) entry( - index = 829, - label = "Cds-CdCd_Cds-C=SC=S", + index = 851, + label = "Cds-CdCd_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12949,4506 +12926,4528 @@ ) entry( - index = 830, - label = "Cds-CdC=S_Cds", + index = 852, + label = "Cds-CdCd_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 831, - label = "Cds-C=SC=S_Cds", + index = 853, + label = "Cds-CdCd_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 832, - label = "Cds-OJH_Cds", + index = 854, + label = "Cds-CdCd_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 833, - label = "Cds-OJH_Cds-HH", + index = 855, + label = "Cds-CdCd_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 834, - label = "Cds-OJH_Cds-CsH", + index = 856, + label = "Cds-CdCd_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 835, - label = "Cds-OJNonDe_Cds", + index = 857, + label = "Cds-CdCd_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 836, - label = "Cds-OJCs_Cds-HH", + index = 858, + label = "Cds-CdCd_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 837, - label = "Cds-OJDe_Cds", + index = 859, + label = "Cds-CdCd_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 838, - label = "Ct_R", + index = 860, + label = "Cds-CdCd_Cds-C=SOs", group = """ -1 *1 Ct u0 {2,T} -2 *2 R!H u0 {1,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 839, - label = "Ct_Ct", + index = 861, + label = "Cds-CdCd_Cds-OneDeSs", group = """ -1 *1 Ct u0 {2,T} -2 *2 Ct u0 {1,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 840, - label = "Ct-H_Ct-H", + index = 862, + label = "Cds-CdCd_Cds-CtSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 841, - label = "Ct-H_Ct-Cs", + index = 863, + label = "Cds-CdCd_Cds-CbSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 842, - label = "Ct-Cs_Ct-H", + index = 864, + label = "Cds-CdCd_Cds-COSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 843, - label = "Ct-Cs_Ct-Cs", + index = 865, + label = "Cds-CdCd_Cds-CdSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 844, - label = "Ct-H_Ct-De", + index = 866, + label = "Cds-CdCd_Cds-C=SSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 845, - label = "Ct-H_Ct-Ct", + index = 867, + label = "Cds-CdCd_Cds-TwoDe", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 846, - label = "Ct-H_Ct-Cb", + index = 868, + label = "Cds-CdCd_Cds-CtCt", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 847, - label = "Ct-H_Ct-CO", + index = 869, + label = "Cds-CdCd_Cds-CtCb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 848, - label = "Ct-H_Ct-Cd", + index = 870, + label = "Cds-CdCd_Cds-CtCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 1058, - label = "Ct-H_Ct-Cd-C-Cb", + index = 871, + label = "Cds-CdCd_Cds-CbCb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} {6,S} -6 Cb u0 {5,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) - entry( - index = 849, - label = "Ct-H_Ct-C=S", + index = 872, + label = "Cds-CdCd_Cds-CbCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 850, - label = "Ct-Cs_Ct-De", + index = 873, + label = "Cds-CdCd_Cds-COCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 851, - label = "Ct-Cs_Ct-Ct", + index = 874, + label = "Cds-CdCd_Cds-CdCt", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 852, - label = "Ct-Cs_Ct-Cb", + index = 875, + label = "Cds-CdCd_Cds-CdCb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 853, - label = "Ct-Cs_Ct-CO", + index = 876, + label = "Cds-CdCd_Cds-CdCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 854, - label = "Ct-Cs_Ct-Cd", + index = 877, + label = "Cds-CdCd_Cds-CtC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 855, - label = "Ct-Cs_Ct-C=S", + index = 878, + label = "Cds-CdCd_Cds-CbC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 856, - label = "Ct-De_Ct-H", + index = 879, + label = "Cds-CdCd_Cds-COC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 857, - label = "Ct-Cb_Ct-H", + index = 880, + label = "Cds-CdCd_Cds-CdCd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cb u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cd u0 {2,S} {10,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +10 C u0 {6,D} """, kinetics = None, ) entry( - index = 858, - label = "Ct-CO_Ct-H", + index = 881, + label = "Cds-CdCd_Cds-CdC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CO u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 859, - label = "Ct-Cd_Ct-H", + index = 882, + label = "Cds-CdCd_Cds-C=SC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 860, - label = "Ct-Ct_Ct-H", + index = 883, + label = "Cds-CdC=S_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} -4 H u0 {2,S} -5 Ct u0 {3,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 861, - label = "Ct-C=S_Ct-H", + index = 884, + label = "Cds-C=SC=S_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 CS u0 {1,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 862, - label = "Ct-De_Ct-Cs", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {2,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 863, - label = "Ct-Cb_Ct-Cs", + index = 885, + label = "Cds-OJH_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cb u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 864, - label = "Ct-CO_Ct-Cs", + index = 886, + label = "Cds-OJH_Cds-HH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CO u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 865, - label = "Ct-Cd_Ct-Cs", + index = 887, + label = "Cds-OJH_Cds-CsH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 866, - label = "Ct-Ct_Ct-Cs", + index = 888, + label = "Cds-OJNonDe_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} -4 Cs u0 {2,S} -5 C u0 {3,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 867, - label = "Ct-CS_Ct-Cs", + index = 889, + label = "Cds-OJCs_Cds-HH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CS u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 868, - label = "Ct-De_Ct-De", + index = 890, + label = "Cds-OJDe_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 869, - label = "Ct-Ct_Ct-Ct", + index = 891, + label = "Ct_R", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} -4 Ct u0 {2,S} +1 *1 Ct u0 {2,T} +2 *2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 870, - label = "Ct-Cd_Ct-Ct", + index = 892, + label = "Ct_Ct", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *1 Ct u0 {2,T} +2 *2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 871, - label = "Ct-Ct_Ct-Cd", + index = 893, + label = "Ct-H_Ct-H", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 872, - label = "Ct-Cd_Ct-Cd", + index = 894, + label = "Ct-H_Ct-Cs", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +3 H u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 1059, - label = "Ct-De_Ct-Cb", + index = 895, + label = "Ct-Cs_Ct-H", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cb u0 {2,S} +3 Cs u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 300, - label = "Ct_Nt", + index = 896, + label = "Ct-Cs_Ct-Cs", group = """ -1 *1 Ct u0 {2,T} -2 *2 [N3t,N5tc] u0 {1,T} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 301, - label = "Ct_N3t", + index = 897, + label = "Ct-H_Ct-De", group = """ -1 *1 Ct u0 {2,T} -2 *2 N3t u0 {1,T} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 303, - label = "Ct-H_N3t", + index = 898, + label = "Ct-H_Ct-Ct", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 304, - label = "Ct-NonDe_N3t", + index = 899, + label = "Ct-H_Ct-Cb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 305, - label = "Ct-OneDe_N3t", + index = 900, + label = "Ct-H_Ct-CO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 302, - label = "Ct_N5t", + index = 901, + label = "Ct-H_Ct-Cd", group = """ -1 *1 Ct u0 {2,T} -2 *2 N5tc u0 {1,T} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( - index = 873, - label = "Od_R", + index = 902, + label = "Ct-H_Ct-Cd-C-Cb", group = """ -1 *1 O2d u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} {6,S} +6 Cb u0 {5,S} """, kinetics = None, ) entry( - index = 876, - label = "Od_CO", + index = 903, + label = "Ct-H_Ct-C=S", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-HH", + index = 904, + label = "Ct-Cs_Ct-De", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-NdH", + index = 905, + label = "Ct-Cs_Ct-Ct", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s] u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CsH", + index = 906, + label = "Ct-Cs_Ct-Cb", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-NdNd", + index = 907, + label = "Ct-Cs_Ct-CO", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s] u0 {2,S} -4 [Cs,O2s,S2s] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CsCs", + index = 908, + label = "Ct-Cs_Ct-Cd", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-DeH", + index = 909, + label = "Ct-Cs_Ct-C=S", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CdH", + index = 910, + label = "Ct-De_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CtH", + index = 911, + label = "Ct-Cb_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} 4 H u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-DeNd", - group = -""" -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cs,O2s,S2s] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 877, - label = "Od_CO-CdCs", + index = 912, + label = "Ct-CO_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CtCs", + index = 913, + label = "Ct-Cd_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 874, - label = "Od_Cdd", + index = 914, + label = "Ct-Ct_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 H u0 {2,S} +5 Ct u0 {3,T} """, kinetics = None, ) entry( - index = 875, - label = "Od_Cdd-O2d", + index = 915, + label = "Ct-C=S_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 O u0 {2,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 311, - label = "Od_Nd", + index = 916, + label = "Ct-De_Ct-Cs", group = """ -1 *1 O2d u0 {2,D} -2 *2 N u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 312, - label = "Od_N3d", + index = 917, + label = "Ct-Cb_Ct-Cs", group = """ -1 *1 O2d u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 313, - label = "Od_N5dc", + index = 918, + label = "Ct-CO_Ct-Cs", group = """ -1 *1 O2d u0 {2,D} -2 *2 N5dc u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 314, - label = "Nd_R", - group = "OR{N1dc_R, N3d_R}", + index = 919, + label = "Ct-Cd_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} +4 Cs u0 {2,S} +""", kinetics = None, ) entry( - index = 394, - label = "N1dc_R", + index = 920, + label = "Ct-Ct_Ct-Cs", group = """ -1 *1 N1dc u0 p2 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 Cs u0 {2,S} +5 C u0 {3,T} """, kinetics = None, ) entry( - index = 316, - label = "N3d_R", + index = 921, + label = "Ct-CS_Ct-Cs", group = """ -1 *1 N3d u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 317, - label = "N3d_Cd", + index = 922, + label = "Ct-De_Ct-De", group = """ -1 *1 N3d u0 {2,D} -2 *2 [Cd,Cdd] u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 318, - label = "N3d_Cds", + index = 923, + label = "Ct-Ct_Ct-Ct", group = """ -1 *1 N3d u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 319, - label = "N3d-H_Cds", + index = 924, + label = "Ct-Cd_Ct-Ct", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 320, - label = "N3d-H_Cds-HH", + index = 925, + label = "Ct-Ct_Ct-Cd", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( - index = 321, - label = "N3d-H_Cds-NonDeH", + index = 926, + label = "Ct-Cd_Ct-Cd", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -4 H u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 322, - label = "N3d-H_Cds-NonDe2", + index = 927, + label = "Ct-Cd_Ct-Cd_cyc6", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} """, kinetics = None, ) entry( - index = 323, - label = "N3d-NonDe_Cds", + index = 928, + label = "Ct-De_Ct-Cb", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 324, - label = "N3d-OneDe_Cds", + index = 929, + label = "Ct-Cd_Ct-Cb", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 325, - label = "N3d_Cdd", + index = 930, + label = "Ct-CdCdCb_Ct-Cb_cyc6", group = """ -1 *1 N3d u0 {2,D} -2 *2 Cdd u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} """, kinetics = None, ) entry( - index = 326, - label = "N3d_Od", + index = 931, + label = "Ct-Cb_Ct-Cd", group = """ -1 *1 N3d u0 {2,D} -2 *2 O2d u0 {1,D} +1 *1 Ct u0 {2,T} {4,S} +2 *2 Ct u0 {1,T} {3,S} +3 Cd u0 {2,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 327, - label = "N3d-H_Od", + index = 932, + label = "Ct-Cb_Ct-CdCdCb_cyc6", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} """, kinetics = None, ) entry( - index = 328, - label = "N3d-NonDe_Od", + index = 933, + label = "Ct-Cb_Ct-CdCb_cyc5", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} {4,S} +2 *2 Ct u0 {1,T} {3,S} +3 Cd u0 {2,S} {5,S} +4 Cb u0 {1,S} {5,B} +5 Cb u0 {3,S} {4,B} """, kinetics = None, ) entry( - index = 329, - label = "N3d-OneDe_Od", + index = 934, + label = "Ct-O_Ct", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 330, - label = "N3d_Nd", + index = 935, + label = "Ct-O_Ct-Cb", group = """ -1 *1 N3d u0 {2,D} -2 *2 N u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 O u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 330, - label = "N3d_N3d", + index = 936, + label = "Ct_Nt", group = """ -1 *1 N3d u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 Ct u0 {2,T} +2 *2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 331, - label = "N3d-H_N3d", + index = 937, + label = "Ct_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} +1 *1 Ct u0 {2,T} +2 *2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 332, - label = "N3d-H_N3d-H", + index = 938, + label = "Ct-H_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} 3 H u0 {1,S} -4 H u0 {2,S} """, kinetics = None, ) entry( - index = 333, - label = "N3d-H_N3d-NonDe", + index = 939, + label = "Ct-NonDe_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cs,N3s,O2s,S2s] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 334, - label = "N3d-H_N3d-OneDe", + index = 940, + label = "Ct-OneDe_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 335, - label = "N3d-NonDe_N3d", + index = 941, + label = "Ct_N5t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} +2 *2 N5tc u0 {1,T} """, kinetics = None, ) entry( - index = 336, - label = "N3d-OneDe_N3d", + index = 942, + label = "Od_R", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 O2d u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 337, - label = "N3d_N5dc", + index = 943, + label = "Od_CO", group = """ -1 *1 N3d u0 {2,D} -2 *2 [N5dc,N5tc] u0 {1,D} +1 *1 O2d u0 {2,D} +2 *2 C u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 314, - label = "Nt_R", - group = "OR{N3t_R, N5t_R}", + index = 944, + label = "Od_CO-HH", + group = +""" +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", kinetics = None, ) entry( - index = 338, - label = "N3t_R", + index = 945, + label = "Od_CO-NdH", group = """ -1 *1 N3t u0 {2,T} -2 *2 R!H u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 339, - label = "N3t_Ct", + index = 946, + label = "Od_CO-CsH", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 339, - label = "N3t_Ct-H", + index = 947, + label = "Od_CO-NdNd", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s] u0 {2,S} +4 [Cs,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 340, - label = "N3t_Ct-NonDe", + index = 948, + label = "Od_CO-CsCs", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 341, - label = "N3t_Ct-OneDe", + index = 949, + label = "Od_CO-DeH", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 342, - label = "N3t_N3t", + index = 950, + label = "Od_CO-CdH", group = """ -1 *1 N3t u0 {2,T} -2 *2 N3t u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 343, - label = "N5t_R", + index = 951, + label = "Od_CO-CtH", group = """ -1 *1 N5tc u0 {2,T} -2 *2 R!H u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 878, - label = "Sd_R", + index = 952, + label = "Od_CO-DeNd", group = """ -1 *1 S u0 px {2,D} -2 *2 R!H u0 {1,D} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cs,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 879, - label = "Sd_Cdd", + index = 953, + label = "Od_CO-CdCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 880, - label = "Sd_Cdd-S2d", + index = 954, + label = "Od_CO-CtCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 S2d u0 p2 {2,D} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 881, - label = "Sd_Cd", + index = 955, + label = "Od_Cdd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 C u0 {1,D} {3,D} +3 R!H u0 {2,D} """, kinetics = None, ) entry( - index = 882, - label = "Sd_Cds-HH", + index = 956, + label = "Od_Cdd-O2d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 C u0 {1,D} {3,D} +3 O u0 {2,D} """, kinetics = None, ) entry( - index = 883, - label = "Sd_Cds-CsH", + index = 957, + label = "Od_Nd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( - index = 884, - label = "Sd_Cds-OsH", + index = 958, + label = "Od_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 O2s u0 {2,S} -4 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 885, - label = "Sd_Cds-OsCs", + index = 959, + label = "Od_N5dc", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 O2s u0 {2,S} -4 Cs u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 N5dc u0 {1,D} """, kinetics = None, ) entry( - index = 886, - label = "Sd_Cds-CsCs", - group = -""" -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} -""", + index = 960, + label = "Nd_R", + group = "OR{N1dc_R, N3d_R}", kinetics = None, ) entry( - index = 887, - label = "Sd_Cds-OneDeH", + index = 961, + label = "N1dc_R", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 H u0 {2,S} +1 *1 N1dc u0 p2 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 888, - label = "Sd_Cds-CtH", + index = 962, + label = "N3d_R", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 889, - label = "Sd_Cds-CbH", + index = 963, + label = "N3d_Cd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 [Cd,Cdd] u0 {1,D} """, kinetics = None, ) entry( - index = 890, - label = "Sd_Cds-COH", + index = 964, + label = "N3d_Cds", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 891, - label = "Sd_Cds-CdH", + index = 965, + label = "N3d-H_Cds", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 892, - label = "Sd_Cds-C=SH", + index = 966, + label = "N3d-H_Cds-HH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 893, - label = "Sd_Cds-OneDeCs", + index = 967, + label = "N3d-H_Cds-NonDeH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} +4 H u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 894, - label = "Sd_Cds-CtCs", + index = 968, + label = "N3d-H_Cds-NonDe2", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 895, - label = "Sd_Cds-CbCs", + index = 969, + label = "N3d-NonDe_Cds", group = -""" -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 Cs u0 {2,S} +""" +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +5 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 896, - label = "Sd_Cds-COCs", + index = 970, + label = "N3d-OneDe_Cds", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 897, - label = "Sd_Cds-CdCs", + index = 971, + label = "N3d_Cdd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cs u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} +2 *2 Cdd u0 {1,D} """, kinetics = None, ) entry( - index = 898, - label = "Sd_Cds-C=SCs", + index = 972, + label = "N3d_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 899, - label = "Sd_Cds-TwoDe", + index = 973, + label = "N3d-H_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 900, - label = "Sd_Cds-CtCt", + index = 974, + label = "N3d-NonDe_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Ct u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [Cs,N3s,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 901, - label = "Sd_Cds-CtCb", + index = 975, + label = "N3d-OneDe_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cb u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 902, - label = "Sd_Cds-CtCO", + index = 976, + label = "N3d_Nd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 CO u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( - index = 903, - label = "Sd_Cds-CbCb", + index = 977, + label = "N3d_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 Cb u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 904, - label = "Sd_Cds-CbCO", + index = 978, + label = "N3d-H_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 CO u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 905, - label = "Sd_Cds-COCO", + index = 979, + label = "N3d-H_N3d-H", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 CO u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 906, - label = "Sd_Cds-CdCt", + index = 980, + label = "N3d-H_N3d-NonDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cs,N3s,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 907, - label = "Sd_Cds-CdCb", + index = 981, + label = "N3d-H_N3d-OneDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cb u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 908, - label = "Sd_Cds-CdCO", + index = 982, + label = "N3d-NonDe_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 CO u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cs,N3s,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 909, - label = "Sd_Cds-CtC=S", + index = 983, + label = "N3d-OneDe_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 CS u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 910, - label = "Sd_Cds-CbC=S", + index = 984, + label = "N3d_N5dc", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 CS u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 [N5dc,N5tc] u0 {1,D} """, kinetics = None, ) entry( - index = 911, - label = "Sd_Cds-COC=S", + index = 985, + label = "Nt_R", + group = "OR{N3t_R, N5t_R}", + kinetics = None, +) + +entry( + index = 986, + label = "N3t_R", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 CS u0 {2,S} +1 *1 N3t u0 {2,T} +2 *2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 912, - label = "Sd_Cds-CdCd", + index = 987, + label = "N3t_Ct", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 913, - label = "Sd_Cds-CdC=S", + index = 988, + label = "N3t_Ct-H", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 CS u0 {2,S} -5 C u0 {3,D} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 914, - label = "Sd_Cds-C=SC=S", + index = 989, + label = "N3t_Ct-NonDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 CS u0 {2,S} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 915, - label = "HJ", + index = 990, + label = "N3t_Ct-OneDe", group = """ -1 *3 H u1 +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 916, - label = "CJ", + index = 991, + label = "N3t_N3t", group = """ -1 *3 C u1 p0 +1 *1 N3t u0 {2,T} +2 *2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 917, - label = "CbJ", + index = 992, + label = "N5t_R", group = """ -1 *3 Cb u1 p0 +1 *1 N5tc u0 {2,T} +2 *2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 918, - label = "CtJ", + index = 993, + label = "Sd_R", group = """ -1 *3 Ct u1 p0 {2,T} -2 R!H u0 {1,T} +1 *1 S u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 355, - label = "CtJ_Ct", + index = 994, + label = "Sd_Cdd", group = """ -1 *3 Ct u1 p0 {2,T} -2 Ct u0 {1,T} +1 *1 S2d u0 p2 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 R!H u0 {2,D} """, kinetics = None, ) entry( - index = 356, - label = "CtJ_N3t", + index = 995, + label = "Sd_Cdd-S2d", group = """ -1 *3 Ct u1 p0 {2,T} -2 N3t u0 {1,T} +1 *1 S2d u0 p2 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 S2d u0 p2 {2,D} """, kinetics = None, ) entry( - index = 919, - label = "C2b", + index = 996, + label = "Sd_Cd", group = """ -1 *3 C u1 p0 {2,T} -2 C u1 {1,T} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 920, - label = "C=SJ", + index = 997, + label = "Sd_Cds-HH", group = """ -1 *3 CS u1 p0 {2,S} -2 R u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 921, - label = "C=SJ-H", + index = 998, + label = "Sd_Cds-CsH", group = """ -1 *3 CS u1 p0 {2,S} -2 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 922, - label = "C=SJ-Cs", + index = 999, + label = "Sd_Cds-OsH", group = """ -1 *3 CS u1 p0 {2,S} -2 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 O2s u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 923, - label = "C=SJ-Ct", + index = 1000, + label = "Sd_Cds-OsCs", group = """ -1 *3 CS u1 p0 {2,S} -2 Ct u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 O2s u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 924, - label = "C=SJ-Cb", + index = 1001, + label = "Sd_Cds-CsCs", group = """ -1 *3 CS u1 p0 {2,S} -2 Cb u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 925, - label = "C=SJ-CO", + index = 1002, + label = "Sd_Cds-OneDeH", group = """ -1 *3 CS u1 p0 {2,S} -2 CO u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 926, - label = "C=SJ-O2s", + index = 1003, + label = "Sd_Cds-CtH", group = """ -1 *3 CS u1 p0 {2,S} -2 O2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 927, - label = "C=SJ-S2s", + index = 1004, + label = "Sd_Cds-CbH", group = """ -1 *3 CS u1 p0 {2,S} -2 S2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 928, - label = "C=SJ-Cd", + index = 1005, + label = "Sd_Cds-COH", group = """ -1 *3 CS u1 p0 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 929, - label = "C=SJ-C=S", + index = 1006, + label = "Sd_Cds-CdH", group = """ -1 *3 CS u1 p0 {2,S} -2 CS u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 930, - label = "CO_rad", + index = 1007, + label = "Sd_Cds-C=SH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 931, - label = "CO_pri_rad", + index = 1008, + label = "Sd_Cds-OneDeCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 932, - label = "CO_sec_rad", + index = 1009, + label = "Sd_Cds-CtCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 933, - label = "CO_rad/NonDe", + index = 1010, + label = "Sd_Cds-CbCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,S2s,N3s,N5sc,O2s] u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 934, - label = "CO_rad/OneDe", + index = 1011, + label = "Sd_Cds-COCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 935, - label = "CsJ", + index = 1012, + label = "Sd_Cds-CdCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Cs u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 936, - label = "CsJ-HHH", + index = 1013, + label = "Sd_Cds-C=SCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 937, - label = "CsJ-CsHH", + index = 1014, + label = "Sd_Cds-TwoDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 938, - label = "CsJ-CsCsH", + index = 1015, + label = "Sd_Cds-CtCt", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 939, - label = "CsJ-CsCsCs", + index = 1016, + label = "Sd_Cds-CtCb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 940, - label = "CsJ-OsHH", + index = 1017, + label = "Sd_Cds-CtCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 941, - label = "CsJ-OsCsH", + index = 1018, + label = "Sd_Cds-CbCb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 942, - label = "CsJ-OsCsCs", + index = 1019, + label = "Sd_Cds-CbCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 943, - label = "CsJ-OsOsH", + index = 1020, + label = "Sd_Cds-COCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 944, - label = "CsJ-OsOsCs", + index = 1021, + label = "Sd_Cds-CdCt", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 945, - label = "CsJ-OsOsOs", + index = 1022, + label = "Sd_Cds-CdCb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Cb u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 946, - label = "CsJ-SsHH", + index = 1023, + label = "Sd_Cds-CdCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 CO u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 947, - label = "CsJ-SsCsH", + index = 1024, + label = "Sd_Cds-CtC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 948, - label = "CsJ-SsCsCs", + index = 1025, + label = "Sd_Cds-CbC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 949, - label = "CsJ-SsSsH", + index = 1026, + label = "Sd_Cds-COC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 950, - label = "CsJ-SsSsCs", + index = 1027, + label = "Sd_Cds-CdCd", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 951, - label = "CsJ-SsSsSs", + index = 1028, + label = "Sd_Cds-CdC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 CS u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 361, - label = "CsJ-NsHH", + index = 1029, + label = "Sd_Cds-C=SC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 362, - label = "CsJ-NsCsH", + index = 1030, + label = "HJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [N3s,N5sc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 H u1 """, kinetics = None, ) entry( - index = 952, - label = "CsJ-OneDe", - group = -""" -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -4 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -""", + index = 1031, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( - index = 953, - label = "CsJ-OneDeHH", + index = 1032, + label = "C_quintet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u4 p0 """, kinetics = None, ) entry( - index = 954, - label = "CsJ-CtHH", + index = 1033, + label = "C_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u2 p1 """, kinetics = None, ) entry( - index = 955, - label = "CsJ-CbHH", + index = 1034, + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + kinetics = None, +) + +entry( + index = 1035, + label = "N_atom_quartet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 N u3 p1 """, kinetics = None, ) entry( - index = 956, - label = "CsJ-COHH", + index = 1036, + label = "N_atom_doublet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 N u1 p2 """, kinetics = None, ) entry( - index = 957, - label = "CsJ-CdHH", + index = 1037, + label = "CH_quartet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 Cs u3 p0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 958, - label = "CsJ-C=SHH", + index = 1038, + label = "CH_doublet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 959, - label = "CsJ-OneDeCsH", + index = 1039, + label = "Y_1centerbirad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 R!H u2 """, kinetics = None, ) entry( - index = 960, - label = "CsJ-CtCsH", + index = 1040, + label = "O_atom_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 O u2 """, kinetics = None, ) -entry( - index = 961, - label = "CsJ-CbCsH", +entry( + index = 1041, + label = "SJJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 S u2 """, kinetics = None, ) entry( - index = 962, - label = "CsJ-COCsH", + index = 1042, + label = "CH2_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 963, - label = "CsJ-CdCsH", + index = 1043, + label = "CO_birad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u2 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 964, - label = "CsJ-C=SCsH", + index = 1044, + label = "NH_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 N3s u2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 965, - label = "CsJ-OneDeOsH", + index = 1045, + label = "CJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 """, kinetics = None, ) entry( - index = 966, - label = "CsJ-OneDeSsH", + index = 1046, + label = "CbJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 Cb u1 p0 """, kinetics = None, ) entry( - index = 967, - label = "CsJ-OneDeCsCs", + index = 1047, + label = "CtJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ct u1 p0 {2,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 968, - label = "CsJ-CtCsCs", + index = 1048, + label = "CtJ_Ct", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ct u1 p0 {2,T} +2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 969, - label = "CsJ-CbCsCs", + index = 1049, + label = "CtJ_N3t", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ct u1 p0 {2,T} +2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 970, - label = "CsJ-COCsCs", + index = 1050, + label = "C2b", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,T} +2 C u1 {1,T} """, kinetics = None, ) entry( - index = 971, - label = "CsJ-CdCsCs", + index = 1051, + label = "C=SJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 CS u1 p0 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 972, - label = "CsJ-C=SCsCs", + index = 1052, + label = "C=SJ-H", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 973, - label = "CsJ-OneDeOsCs", + index = 1053, + label = "C=SJ-Cs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 974, - label = "CsJ-OneDeSsCs", + index = 1054, + label = "C=SJ-Ct", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 975, - label = "CsJ-OneDeOsOs", + index = 1055, + label = "C=SJ-Cb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 976, - label = "CsJ-OneDeOsSs", + index = 1056, + label = "C=SJ-CO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 977, - label = "CsJ-OneDeSsSs", + index = 1057, + label = "C=SJ-O2s", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 363, - label = "CsJ-OneDeNsH", + index = 1058, + label = "C=SJ-S2s", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 394, - label = "CsJ-OneDeNsCs", + index = 1059, + label = "C=SJ-Cd", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 978, - label = "CsJ-TwoDe", + index = 1060, + label = "C=SJ-C=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 979, - label = "CsJ-TwoDeH", + index = 1061, + label = "CO_rad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 980, - label = "CsJ-CtCtH", + index = 1062, + label = "CO_pri_rad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 981, - label = "CsJ-CtCbH", + index = 1063, + label = "CO_sec_rad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 982, - label = "CsJ-CtCOH", + index = 1064, + label = "CO_rad/NonDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,S2s,N3s,N5sc,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 983, - label = "CsJ-CbCbH", + index = 1065, + label = "CO_rad/OneDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 984, - label = "CsJ-CbCOH", + index = 1066, + label = "CsJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 985, - label = "CsJ-COCOH", + index = 1067, + label = "CsJ-HHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 986, - label = "CsJ-CdCtH", + index = 1068, + label = "CsJ-CsHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 987, - label = "CsJ-CdCbH", + index = 1069, + label = "CsJ-CsCsH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 988, - label = "CsJ-CdCOH", + index = 1070, + label = "CsJ-CsCsCs", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 989, - label = "CsJ-CtC=SH", + index = 1071, + label = "CsJ-OsHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 990, - label = "CsJ-CbC=SH", + index = 1072, + label = "CsJ-OsCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 991, - label = "CsJ-COC=SH", + index = 1073, + label = "CsJ-OsCsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 992, - label = "CsJ-CdCdH", + index = 1074, + label = "CsJ-OsOsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 993, - label = "CsJ-CdC=SH", + index = 1075, + label = "CsJ-OsOsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 994, - label = "CsJ-C=SC=SH", + index = 1076, + label = "CsJ-OsOsOs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 995, - label = "CsJ-TwoDeCs", + index = 1077, + label = "CsJ-SsHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 996, - label = "CsJ-CtCtCs", + index = 1078, + label = "CsJ-SsCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 997, - label = "CsJ-CtCbCs", + index = 1079, + label = "CsJ-SsCsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 998, - label = "CsJ-CtCOCs", + index = 1080, + label = "CsJ-SsSsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 999, - label = "CsJ-CbCbCs", + index = 1081, + label = "CsJ-SsSsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1000, - label = "CsJ-CbCOCs", + index = 1082, + label = "CsJ-SsSsSs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1001, - label = "CsJ-COCOCs", + index = 1083, + label = "CsJ-NsHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1002, - label = "CsJ-CdCtCs", + index = 1084, + label = "CsJ-NsCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1003, - label = "CsJ-CdCbCs", + index = 1085, + label = "CsJ-OneDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1004, - label = "CsJ-CdCOCs", + index = 1086, + label = "CsJ-OneDeHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1005, - label = "CsJ-CtC=SCs", + index = 1087, + label = "CsJ-CtHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1006, - label = "CsJ-CbC=SCs", + index = 1088, + label = "CsJ-CbHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1007, - label = "CsJ-COC=SCs", + index = 1089, + label = "CsJ-COHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1008, - label = "CsJ-CdCdCs", + index = 1090, + label = "CsJ-CdHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1009, - label = "CsJ-CdC=SCs", + index = 1091, + label = "CsJ-(CdC)HH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Cd u0 {1,S} {5,D} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1010, - label = "CsJ-C=SC=SCs", + index = 1092, + label = "CsJ-C=SHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1011, - label = "CsJ-TwoDeOs", + index = 1093, + label = "CsJ-OneDeCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1012, - label = "CsJ-TwoDeSs", + index = 1094, + label = "CsJ-CtCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 S2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1013, - label = "CsJ-ThreeDe", + index = 1095, + label = "CsJ-CbCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1014, - label = "CdsJ=Cdd", + index = 1096, + label = "CsJ-COCsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,D} -3 R u0 {1,S} -4 R!H u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1015, - label = "CdsJ", + index = 1097, + label = "CsJ-CdCsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 R u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1016, - label = "CdsJ-H", + index = 1098, + label = "CsJ-C=SCsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1017, - label = "CdsJ-Cs", + index = 1099, + label = "CsJ-OneDeOsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cs u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1018, - label = "CdsJ-Ct", + index = 1100, + label = "CsJ-OneDeSsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Ct u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1019, - label = "CdsJ-Cb", + index = 1101, + label = "CsJ-OneDeCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cb u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1020, - label = "CdsJ-CO", + index = 1102, + label = "CsJ-CtCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 CO u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1021, - label = "CdsJ-O2s", + index = 1103, + label = "CsJ-CbCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 O2s u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1022, - label = "CdsJ-S2s", + index = 1104, + label = "CsJ-COCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 S2s u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1023, - label = "CdsJ-Cd", + index = 1105, + label = "CsJ-CdCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1024, - label = "CdsJ-C=S", + index = 1106, + label = "CsJ-C=SCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 CS u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1025, - label = "OJ", - group = "OR{OJ_pri, OJ_sec, O2b}", - kinetics = None, -) - -entry( - index = 1026, - label = "OJ_pri", + index = 1107, + label = "CsJ-OneDeOsCs", group = """ -1 *3 O u1 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1027, - label = "OJ_sec", + index = 1108, + label = "CsJ-OneDeSsCs", group = """ -1 *3 O u1 {2,S} -2 R!H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1028, - label = "OJ-NonDe", + index = 1109, + label = "CsJ-OneDeOsOs", group = """ -1 *3 O u1 {2,S} -2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 3960, - label = "O_rad/NonDe", + index = 1110, + label = "CsJ-OneDeOsSs", group = """ -1 *3 O u1 {2,S} -2 [Cs,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1029, - label = "OJ-Cs", + index = 1111, + label = "CsJ-OneDeSsSs", group = """ -1 *3 O u1 {2,S} -2 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1030, - label = "OJ-O2s", + index = 1112, + label = "CsJ-OneDeNsH", group = """ -1 *3 O u1 {2,S} -2 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 357, - label = "OJ-Ns", + index = 1113, + label = "CsJ-OneDeNsCs", group = """ -1 *3 O u1 {2,S} -2 [N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 358, - label = "OJ-OneDe", + index = 1114, + label = "CsJ-TwoDe", group = """ -1 *3 O u1 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 3950, - label = "O_rad/OneDe", + index = 1115, + label = "CsJ-TwoDeH", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 359, - label = "OJ-OneDeN", + index = 1116, + label = "CsJ-CtCtH", group = """ -1 *3 O u1 {2,S} -2 [N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 360, - label = "OJ-NO", + index = 1117, + label = "CsJ-CtCbH", group = """ -1 *3 O u1 {2,S} -2 [N3d,N5dc] u0 {1,S} {3,D} -3 O2d u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1032, - label = "O2b", + index = 1118, + label = "CsJ-CtCOH", group = """ -1 *3 O u1 {2,S} -2 O u1 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1037, - label = "SJ", + index = 1119, + label = "CsJ-CbCbH", group = """ -1 *3 S u1 px +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1038, - label = "SsJ", + index = 1120, + label = "CsJ-CbCOH", group = """ -1 *3 S2s u1 p2 {2,S} -2 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1039, - label = "SsJ-H", + index = 1121, + label = "CsJ-COCOH", group = """ -1 *3 S2s u1 p2 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1040, - label = "SsJ-Cs", + index = 1122, + label = "CsJ-CdCtH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1041, - label = "SsJ-S2s", + index = 1123, + label = "CsJ-CdCbH", group = """ -1 *3 S2s u1 p2 {2,S} -2 S2s u0 p2 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1042, - label = "SsJ-OneDe", + index = 1124, + label = "CsJ-CdCOH", group = """ -1 *3 S2s u1 p2 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1043, - label = "SsJ-Ct", + index = 1125, + label = "CsJ-CtC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Ct u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1044, - label = "SsJ-Cb", + index = 1126, + label = "CsJ-CbC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cb u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1045, - label = "SsJ-CO", + index = 1127, + label = "CsJ-COC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 CO u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1046, - label = "SsJ-Cd", + index = 1128, + label = "CsJ-CdCdH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 1047, - label = "SsJ-C=S", + index = 1129, + label = "CsJ-CdC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 CS u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 395, - label = "NJ", - group = + index = 1130, + label = "CsJ-C=SC=SH", + group = """ -1 *3 N u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 364, - label = "N3J", + index = 1131, + label = "CsJ-TwoDeCs", group = """ -1 *3 [N3s,N3d] u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 365, - label = "N3sJ", + index = 1132, + label = "CsJ-CtCtCs", group = """ -1 *3 N3s u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 366, - label = "NH2J", + index = 1133, + label = "CsJ-CtCbCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 367, - label = "N3sJ-NonDeH", + index = 1134, + label = "CsJ-CtCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 369, - label = "N3sJ-CsH", + index = 1135, + label = "CsJ-CbCbCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 370, - label = "N3sJ-OsH", + index = 1136, + label = "CsJ-CbCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 371, - label = "N3sJ-NsH", + index = 1137, + label = "CsJ-COCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [N3s,N5sc] u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 373, - label = "N3sJ-NonDe2", + index = 1138, + label = "CsJ-CdCtCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} -3 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 372, - label = "N3sJ-OneDeH", + index = 1139, + label = "CsJ-CdCbCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 375, - label = "N3sJ-OneDeCs", + index = 1140, + label = "CsJ-CdCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 376, - label = "N3sJ-TwoDe", + index = 1141, + label = "CsJ-CtC=SCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 377, - label = "N3dJ", + index = 1142, + label = "CsJ-CbC=SCs", group = """ -1 *3 N3d u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 378, - label = "N3dJ_C", + index = 1143, + label = "CsJ-COC=SCs", group = """ -1 *3 N3d u1 {2,D} -2 C u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 379, - label = "N3dJ_O", + index = 1144, + label = "CsJ-CdCdCs", group = """ -1 *3 N3d u1 {2,D} -2 O2d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 380, - label = "N3dJ_N", + index = 1145, + label = "CsJ-CdC=SCs", group = """ -1 *3 N3d u1 {2,D} -2 N u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 350, - label = "Y_1centerbirad", + index = 1146, + label = "CsJ-C=SC=SCs", group = """ -1 *3 R!H u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1034, - label = "O_atom_triplet", + index = 1147, + label = "CsJ-TwoDeOs", group = """ -1 *3 O u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 1035, - label = "SJJ", + index = 1148, + label = "CsJ-TwoDeSs", group = """ -1 *3 S u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1036, - label = "CH2_triplet", + index = 1149, + label = "CsJ-ThreeDe", group = """ -1 *3 C u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 351, - label = "CO_birad", + index = 1150, + label = "CdsJ=Cdd", group = """ -1 *3 C u2 {2,D} -2 O2d u0 {1,D} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,D} +3 R u0 {1,S} +4 R!H u0 {2,D} """, kinetics = None, ) entry( - index = 354, - label = "NH_triplet", + index = 1151, + label = "CdsJ", group = """ -1 *3 N3s u2 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 R u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 344, - label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", - kinetics = None, -) - -entry( - index = 386, - label = "N_atom_quartet", + index = 1152, + label = "CdsJ-H", group = """ -1 *3 N u3 p1 +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 387, - label = "N_atom_doublet", + index = 1153, + label = "CdsJ-(CdCb)H", group = """ -1 *3 N u1 p2 +1 *3 Cd u1 p0 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 Cb u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 388, - label = "CH_quartet", + index = 1154, + label = "CdsJ-Cs", group = """ -1 *3 Cs u3 p0 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 Cs u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 389, - label = "CH_doublet", + index = 1155, + label = "CdsJ-Ct", group = """ -1 *3 C u1 p1 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 Ct u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 393, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet}", + index = 1156, + label = "CdsJ-Cb", + group = +""" +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 Cb u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} +""", kinetics = None, ) entry( - index = 383, - label = "C_quintet", + index = 1157, + label = "CdsJ-CO", group = """ -1 *3 C u4 p0 +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 CO u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 384, - label = "C_triplet", + index = 1158, + label = "CdsJ-O2s", group = """ -1 *3 C u2 p1 +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 O2s u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1048, - label = "Cb_Cb", - group = + index = 1159, + label = "CdsJ-S2s", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} -2 *2 [Cb,Cbf] u0 {1,B} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 S2s u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1049, - label = "Cb-R!H_Cb", - group = + index = 1160, + label = "CdsJ-Cd", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} -2 *2 [Cb,Cbf] u0 {1,B} -3 R!H u0 {1,[S,B]} -4 [Cb,Cbf] u0 {1,B} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 1050, - label = "Cb-R!H_Cb-R!H", - group = + index = 1161, + label = "CdsJ-C=S", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} -2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} -3 [Cb,Cbf] u0 {1,B} -4 [Cb,Cbf] u0 {2,B} -5 R!H u0 {1,[S,B]} -6 R!H u0 {2,[S,B]} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 CS u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1051, - label = "Cb-R!H_Cb-H", - group = -""" -1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} -2 *2 [Cb,Cbf] u0 {1,B} {4,S} -3 R!H u0 {1,[S,B]} -4 H u0 {2,S} -5 [Cb,Cbf] u0 {1,B} -""", + index = 1162, + label = "OJ", + group = "OR{OJ_pri, OJ_sec, O2b}", kinetics = None, ) entry( - index = 1060, - label = "Cbf-Cb-cyclic_Cb-H", - group = + index = 1163, + label = "OJ_pri", + group = """ -1 *1 Cbf u0 {2,B} {3,B} {4,B} -2 *2 Cb u0 {1,B} {8,S} -3 Cbf u0 {1,B} {7,B} -4 [Cb,Cbf] u0 {1,B} {5,B} -5 [Cb,Cbf] u0 {4,B} {6,B} -6 [Cb,Cbf] u0 {5,B} {7,B} -7 [Cb,Cbf] u0 {6,B} {3,B} -8 H u0 {2,S} +1 *3 O u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 1052, - label = "Cb-H_Cb", - group = + index = 1164, + label = "OJ_sec", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 [Cb,Cbf] u0 {1,B} -3 H u0 {1,S} +1 *3 O u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 1053, - label = "Cb-H_Cb-R!H", - group = + index = 1165, + label = "OJ-NonDe", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} -3 H u0 {1,S} -4 R!H u0 {2,[S,B]} -5 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1061, - label = "Cb-H_Cbf-Cb", - group = + index = 1166, + label = "O_rad/NonDe", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cbf u0 {1,B} {4,B} {5,B} -3 H u0 {1,S} -4 [Cb,Cbf] u0 {2,B} -5 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 1054, - label = "Cb-H_Cb-H", - group = + index = 1167, + label = "OJ-Cs", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *3 O u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1058, - label = "Cb-indeneDe_Cb-indeneNde", - group = + index = 1168, + label = "OJ-O2s", + group = """ -1 *1 Cb u0 {2,B} {3,S} {6,B} -2 *2 Cb u0 {1,B} {4,S} {7,B} -3 Cd u0 {1,S} {5,D} -4 C u0 {2,S} {5,S} -5 Cd u0 {3,D} {4,S} -6 [Cb,Cbf] u0 {1,B} -7 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 1059, - label = "Cb-indeneNde_Cb-indene_De", - group = + index = 1169, + label = "OJ-Ns", + group = """ -1 *2 Cb u0 {2,B} {3,S} {6,B} -2 *1 Cb u0 {1,B} {4,S} {7,B} -3 Cd u0 {1,S} {5,D} -4 C u0 {2,S} {5,S} -5 Cd u0 {3,D} {4,S} -6 [Cb,Cbf] u0 {1,B} -7 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1064, - label = "Cb-H_Cb-indeneNde", - group = + index = 1170, + label = "OJ-OneDe", + group = """ -1 Cb u0 {2,B} {4,S} -2 *2 Cb u0 {1,B} {3,B} {5,S} -3 *1 Cb u0 {2,B} {7,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,S} {6,S} -6 Cd u0 {4,D} {5,S} -7 H u0 {3,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1071, - label = "Cb-H_Cb-H_o_ketene", - group = + index = 1171, + label = "O_rad/OneDe", + group = """ -1 *1 Cb u0 {2,B} {3,B} {4,S} -2 *2 Cb u0 {1,B} {5,S} -3 Cb u0 {1,B} {6,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {3,S} {7,D} -7 Cdd u0 {6,D} {8,D} -8 O u0 {7,D} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 1072, - label = "Cb-benzofuranNde_Cb-benzofuranDe", - group = + index = 1172, + label = "OJ-OneDeN", + group = """ -1 *1 Cb u0 {2,B} {3,S} {6,B} -2 *2 Cb u0 {1,B} {4,S} {7,B} -3 O u0 {1,S} {5,S} -4 C u0 {2,S} {5,D} -5 C u0 {3,S} {4,D} -6 [Cb,Cbf] u0 {1,B} -7 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1073, - label = "Cb-Cs_Cb-H", - group = + index = 1173, + label = "OJ-NO", + group = """ -1 *1 Cb u0 {2,B} {3,S} {5,B} -2 *2 Cb u0 {1,B} {4,S} -3 Cs u0 {1,S} -4 H u0 {2,S} -5 Cb u0 {1,B} +1 *3 O u1 {2,S} +2 [N3d,N5dc] u0 {1,S} {3,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 1074, - label = "Cb-H-Ortho_Cb-C", - group = + index = 1174, + label = "O2b", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} {5,B} -3 H u0 {1,S} -4 C u0 {2,S} -5 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 O u1 {1,S} """, kinetics = None, ) entry( - index = 1075, - label = "Cb-H-Meta_Cb-H", - group = + index = 1175, + label = "SJ", + group = """ -1 *1 Cb u0 {2,B} {6,S} -2 *2 Cb u0 {1,B} {3,B} {5,S} -3 [Cb,Cbf] u0 {2,B} {4,S} -4 [R!H] u0 {3,S} -5 H u0 {2,S} -6 H u0 {1,S} +1 *3 S u1 """, kinetics = None, ) entry( - index = 1076, - label = "Cb-H-Para_Cb-H", - group = + index = 1176, + label = "SsJ", + group = """ -1 *1 Cb u0 {2,B} {7,S} -2 *2 Cb u0 {1,B} {4,B} {6,S} -3 [Cb,Cbf] u0 {4,B} {5,S} -4 [Cb,Cbf] u0 {2,B} {3,B} -5 [R!H] u0 {3,S} -6 H u0 {2,S} -7 H u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 1077, - label = "Cb-C-cyclic_Cb-H", - group = -""" -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} -2 *2 Cb u0 {1,B} {8,S} -3 [Cb,Cbf] u0 {1,B} {7,[S,B]} -4 C u0 {1,[S,B]} {5,[S,D,T,B]} -5 C u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 C u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 C u0 {6,[S,D,T,B]} {3,[S,B]} -8 H u0 {2,S} + index = 1177, + label = "SsJ-H", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 1078, - label = "Cb-Cd_Cb-H", - group = + index = 1178, + label = "SsJ-Cs", + group = """ -1 *1 Cb u0 {2,B} {3,S} {5,B} -2 *2 Cb u0 {1,B} {4,S} -3 Cd u0 {1,S} -4 H u0 {2,S} -5 Cb u0 {1,B} +1 *3 S2s u1 p2 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1055, - label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", - group = + index = 1179, + label = "SsJ-S2s", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} {8,S} -6 H u0 {2,S} -7 Cd u0 {3,D} {8,S} -8 Cs u0 {5,S} {7,S} +1 *3 S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} """, kinetics = None, ) entry( - index = 1056, - label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", - group = + index = 1180, + label = "SsJ-OneDe", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {8,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 Cd u0 {5,S} {8,D} -8 Cd u0 {7,D} {3,S} +1 *3 S2s u1 p2 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1057, - label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", - group = + index = 1181, + label = "SsJ-Ct", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {3,S} +1 *3 S2s u1 p2 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 1060, - label = "CsJ-(CdC)HH", - group = + index = 1182, + label = "SsJ-Cb", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {2,S} +1 *3 S2s u1 p2 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 1061, - label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", - group = + index = 1183, + label = "SsJ-CO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 C u0 {3,D} {5,S} +1 *3 S2s u1 p2 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 1062, - label = "Cds-HH_Cds-(Cd-Cd-Cb)H", - group = + index = 1184, + label = "SsJ-Cd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cb u0 {7,S} +1 *3 S2s u1 p2 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 1063, - label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", - group = + index = 1185, + label = "SsJ-C=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 Cd u0 {6,D} {9,S} -9 Cd u0 {8,S} +1 *3 S2s u1 p2 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 1065, - label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", - group = + index = 1186, + label = "NJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {9,D} {7,S} -9 Cd u0 {8,D} {10,S} -10 Cd u0 {9,S} +1 *3 N u1 """, kinetics = None, ) entry( - index = 1066, - label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", - group = + index = 1187, + label = "N3J", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} -7 Cd u0 {5,D} {8,S} -8 Cd u0 {7,S} +1 *3 [N3s,N3d] u1 """, kinetics = None, ) entry( - index = 1067, - label = "Cds-CsH_Cds-Cd(Cd)H", - group = + index = 1188, + label = "N3sJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,S} -7 Cd u0 {6,S} +1 *3 N3s u1 """, kinetics = None, ) entry( - index = 1068, - label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", - group = + index = 1189, + label = "NH2J", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 455, - label = "Cds-CdH_Cds-CdH_cyc5_1", - group = + index = 1190, + label = "N3sJ-NonDeH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} {7,S} -7 Cd u0 {3,D} {6,S} -8 C u0 {6,D} +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 455, - label = "Cds-CdH_Cds-CdH_cyc5_2", - group = + index = 1191, + label = "N3sJ-CsH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} {7,S} -7 Cd u0 {3,D} {6,S} -8 C u0 {6,D} +1 *3 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1069, - label = "Ct-Cb_Ct-Cd", + index = 1192, + label = "N3sJ-OsH", group = """ -1 *1 Ct u0 {2,T} {4,S} -2 *2 Ct u0 {1,T} {3,S} -3 Cd u0 {2,S} -4 Cb u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1070, - label = "Ct-Cd_Ct-Cb", + index = 1193, + label = "N3sJ-NsH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} -4 Cb u0 {2,S} +1 *3 N3s u1 {2,S} {3,S} +2 [N3s,N5sc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1073, - label = "Ct-O_Ct-Cb", - group = + index = 1194, + label = "N3sJ-NonDe2", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 O u0 {1,S} -4 Cb u0 {2,S} +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} +3 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 1074, - label = "Ct-O_Ct", - group = + index = 1195, + label = "N3sJ-OneDeH", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} -3 O u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1075, - label = "CdsJ-(CdCb)H", + index = 1196, + label = "N3sJ-OneDeCs", group = """ -1 *3 Cd u1 p0 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 Cb u0 {2,S} -5 R u0 {2,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1076, - label = "Ct-CdCdCb_Ct-Cb_cyc6", - group = + index = 1197, + label = "N3sJ-TwoDe", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {5,S} {4,B} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1077, - label = "Ct-Cb_Ct-CdCdCb_cyc6", - group = + index = 1198, + label = "N3dJ", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {5,S} {4,B} +1 *3 N3d u1 """, kinetics = None, ) entry( - index = 1078, - label = "Ca-Cb_Ca-Cb_cyc6", - group = + index = 1199, + label = "N3dJ_C", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 Cd u0 {1,D} {5,S} -4 Cd u0 {2,D} {6,S} -5 Cb u0 {6,B} {3,S} -6 Cb u0 {5,B} {4,S} +1 *3 N3d u1 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 1079, - label = "Ct-Cd_Ct-Cd_cyc6", - group = + index = 1200, + label = "N3dJ_O", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {4,D} {5,S} +1 *3 N3d u1 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 1080, - label = "Ct-Cb_Ct-CdCb_cyc5", - group = + index = 1201, + label = "N3dJ_N", + group = """ -1 *1 Ct u0 {2,T} {4,S} -2 *2 Ct u0 {1,T} {3,S} -3 Cd u0 {2,S} {5,S} -4 Cb u0 {1,S} {5,B} -5 Cb u0 {3,S} {4,B} +1 *3 N3d u1 {2,D} +2 N u0 {1,D} """, kinetics = None, ) @@ -17540,7 +17539,7 @@ L3: Cdd_Cds L4: Ca_Cds L5: Ca_Cds-HH - L6: Ca-Cdd_Cds-HH + L6: Ca-Cdd_Cds-HH L5: Ca_Cds-CsH L5: Ca_Cds-CsCs L5: Ca_Cds-OneDeH @@ -17569,7 +17568,7 @@ L6: Ca_Cds-CbC=S L6: Ca_Cds-COC=S L6: Ca_Cds-CdCd - L7: Ca_Cds-CdCdCdCdCd_cycle + L7: Ca_Cds-CdCdCdCdCd_cycle L6: Ca_Cds-CdC=S L6: Ca_Cds-C=SC=S L4: Ck_Cds @@ -17700,13 +17699,13 @@ L6: Cds-HH_Cds-COCO L6: Cds-HH_Cds-CdCt L6: Cds-HH_Cds-CdCb - L7: Cds-HH_Cds-CdCbCbCdCdCd_cycle + L7: Cds-HH_Cds-CdCbCbCdCdCd_cycle L6: Cds-HH_Cds-CdCO L6: Cds-HH_Cds-CtC=S L6: Cds-HH_Cds-CbC=S L6: Cds-HH_Cds-COC=S L6: Cds-HH_Cds-CdCd - L7: Cds-HH_Cds-CdCd_cyc + L7: Cds-HH_Cds-CdCd_cyc L6: Cds-HH_Cds-CdC=S L6: Cds-HH_Cds-C=SC=S L4: Cds-CsH_Cds @@ -17900,7 +17899,7 @@ L9: Cds-CbH_Cds-CbH L9: Cds-CbH_Cds-COH L9: Cds-CbH_Cds-CdH - L10:Cds-CbH_Cds-Cd(CdCb)H + L10: Cds-CbH_Cds-Cd(CdCb)H L9: Cds-CbH_Cds-C=SH L8: Cds-CbH_Cds-OneDeCs L9: Cds-CbH_Cds-CtCs @@ -17954,8 +17953,8 @@ L8: Cds-CdH_Cds-OneDeH L9: Cds-CdH_Cds-CtH L9: Cds-CdH_Cds-CbH - L10: Cds(CdCb)-CdH_Cds-CbH_cycle - L10: Cds-CdH_Cds-Cb(Cb)H_cycle + L10: Cds(CdCb)-CdH_Cds-CbH_cycle + L10: Cds-CdH_Cds-Cb(Cb)H_cycle L9: Cds-CdH_Cds-COH L9: Cds-CdH_Cds-CdH L10: Cds-CdH_Cds-CdH_cyc5_1 @@ -17993,8 +17992,8 @@ L9: Cds-CdH_Cds-CbC=S L9: Cds-CdH_Cds-COC=S L9: Cds-CdH_Cds-CdCd - L10: Cds-CdH_Cds-CdCd_cyc6 - L11: Cds-CdH_Cds-CdCd_cyc6_cyc5 + L10: Cds-CdH_Cds-CdCd_cyc6 + L11: Cds-CdH_Cds-CdCd_cyc6_cyc5 L9: Cds-CdH_Cds-CdC=S L9: Cds-CdH_Cds-C=SC=S L6: Cds-C=SH_Cds @@ -18608,7 +18607,7 @@ L3: CdsJ=Cdd L3: CdsJ L4: CdsJ-H - L5: CdsJ-(CdCb)H + L5: CdsJ-(CdCb)H L4: CdsJ-Cs L4: CdsJ-Ct L4: CdsJ-Cb @@ -18674,23 +18673,3 @@ """, ) -# forbidden( -# label = "benzene_doublebond", -# group = -# """ -# 1 *1 Cd u0 {2,D} {6,S} -# 2 *2 Cd u0 {1,D} {3,S} -# 3 Cd ux {2,S} {4,D} -# 4 Cd ux {3,D} {5,S} -# 5 Cd ux {4,S} {6,D} -# 6 Cd ux {5,D} {1,S} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" - -# """, -# ) - - - diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index 14c11d97d0..9a6b199825 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -167,7 +167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -182,7 +182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -197,7 +197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -212,7 +212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -227,7 +227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -242,7 +242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -257,7 +257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -272,7 +272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -287,7 +287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -302,7 +302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -317,7 +317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -332,7 +332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -347,7 +347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -362,7 +362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -377,7 +377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -392,7 +392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -407,7 +407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -422,7 +422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -437,7 +437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -452,7 +452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -467,7 +467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -482,7 +482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -497,7 +497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -512,7 +512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -527,7 +527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -542,7 +542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -557,7 +557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -572,7 +572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -587,7 +587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -602,7 +602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -617,7 +617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -632,7 +632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -647,7 +647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -662,7 +662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -677,7 +677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -692,7 +692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -707,7 +707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -722,7 +722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -737,7 +737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -752,7 +752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -767,7 +767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -782,7 +782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -797,7 +797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -812,7 +812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -827,7 +827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -842,7 +842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -857,7 +857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -872,7 +872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -887,7 +887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -902,7 +902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -917,7 +917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -932,7 +932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -947,7 +947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -962,7 +962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -977,7 +977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -992,7 +992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1007,7 +1007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1022,7 +1022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1037,7 +1037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1045,14 +1045,14 @@ index = 70, label = "Cds-HH_Cds-CdH;CdsJ-H", kinetics = ArrheniusEP( - A = (2.45e+2, 'cm^3/(mol*s)'), + A = (245, 'cm^3/(mol*s)'), n = 3.08, alpha = 0, E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte. Update BMK/6-311G(2d,d,p) Eckart no HR.""", ) @@ -1067,7 +1067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1082,7 +1082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1097,7 +1097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1112,7 +1112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1127,7 +1127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1142,7 +1142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1157,7 +1157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1172,7 +1172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1187,7 +1187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1202,7 +1202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1217,7 +1217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1232,7 +1232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1247,7 +1247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1262,7 +1262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1277,7 +1277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1292,7 +1292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1307,7 +1307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1322,7 +1322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1337,7 +1337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1352,7 +1352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1367,7 +1367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1382,7 +1382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1397,7 +1397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1412,7 +1412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1427,7 +1427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1442,7 +1442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1457,7 +1457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1472,7 +1472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1487,7 +1487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1502,7 +1502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1517,7 +1517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1532,7 +1532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1547,7 +1547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1562,7 +1562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1577,7 +1577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1592,7 +1592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1607,7 +1607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1622,7 +1622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1637,7 +1637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1652,7 +1652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1667,7 +1667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1682,7 +1682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1697,7 +1697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1712,7 +1712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1727,7 +1727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1742,7 +1742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1757,7 +1757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1772,7 +1772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1787,7 +1787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1802,7 +1802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1817,7 +1817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1832,7 +1832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1847,7 +1847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1862,7 +1862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1877,7 +1877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1892,7 +1892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1907,7 +1907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1922,7 +1922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1937,7 +1937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1952,7 +1952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1967,7 +1967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1982,7 +1982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1997,7 +1997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2012,7 +2012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2027,7 +2027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2042,7 +2042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2057,7 +2057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2072,7 +2072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2087,7 +2087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2102,7 +2102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2117,7 +2117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2132,7 +2132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2147,7 +2147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2162,7 +2162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2177,7 +2177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2192,7 +2192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2207,7 +2207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2222,7 +2222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2237,7 +2237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2252,7 +2252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2267,7 +2267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2282,7 +2282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2297,7 +2297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2312,7 +2312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2327,7 +2327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2342,7 +2342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2357,7 +2357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2372,7 +2372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2387,7 +2387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2402,7 +2402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2417,7 +2417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2432,7 +2432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2447,7 +2447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2462,7 +2462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2477,7 +2477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2492,7 +2492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2507,7 +2507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2522,7 +2522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2537,7 +2537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2552,7 +2552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2567,7 +2567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2582,7 +2582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2597,7 +2597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2612,7 +2612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2627,7 +2627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2642,7 +2642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2657,7 +2657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2672,7 +2672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2687,7 +2687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2702,7 +2702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2717,7 +2717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2732,7 +2732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2747,7 +2747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2762,7 +2762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2777,7 +2777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2792,7 +2792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2807,7 +2807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2822,7 +2822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2837,7 +2837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2852,7 +2852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2867,7 +2867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2882,7 +2882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2897,7 +2897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2912,7 +2912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2927,7 +2927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2942,7 +2942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2957,7 +2957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2972,7 +2972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2987,7 +2987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3002,7 +3002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3017,7 +3017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3032,7 +3032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3047,7 +3047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3062,7 +3062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3077,7 +3077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3092,7 +3092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3107,7 +3107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3122,7 +3122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3137,7 +3137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3152,7 +3152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3167,7 +3167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3182,7 +3182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3197,7 +3197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3212,7 +3212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3227,7 +3227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3242,7 +3242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3257,7 +3257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3272,7 +3272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3287,7 +3287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3302,7 +3302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3317,7 +3317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3332,7 +3332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3347,7 +3347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3362,7 +3362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3377,7 +3377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3392,7 +3392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3407,7 +3407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3422,7 +3422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3437,7 +3437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3452,7 +3452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3467,7 +3467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3482,7 +3482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3497,7 +3497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3512,7 +3512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3527,7 +3527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3542,7 +3542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3557,7 +3557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3572,7 +3572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3587,7 +3587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3602,7 +3602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3617,7 +3617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3632,7 +3632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3647,7 +3647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3662,7 +3662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3677,7 +3677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3692,7 +3692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3707,7 +3707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3722,7 +3722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3737,7 +3737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3752,7 +3752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3767,7 +3767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3782,7 +3782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3797,7 +3797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3812,7 +3812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3827,7 +3827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3842,7 +3842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3857,7 +3857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3872,7 +3872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3887,7 +3887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3902,7 +3902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3917,7 +3917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3932,7 +3932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3947,7 +3947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3962,7 +3962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3977,7 +3977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3992,7 +3992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4007,7 +4007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4022,7 +4022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4037,7 +4037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4052,7 +4052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4067,7 +4067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4082,7 +4082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4097,7 +4097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4112,7 +4112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4127,7 +4127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4142,7 +4142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4157,7 +4157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4172,7 +4172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4187,7 +4187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4202,7 +4202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4217,7 +4217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4238,7 +4238,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4259,7 +4259,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4280,7 +4280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4301,7 +4301,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4322,7 +4322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4343,7 +4343,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4364,7 +4364,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4385,7 +4385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4406,7 +4406,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4434,7 +4434,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4461,7 +4461,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4481,7 +4481,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4508,7 +4508,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4528,7 +4528,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4562,7 +4562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4581,7 +4581,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4601,7 +4601,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4627,7 +4627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4646,7 +4646,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4671,7 +4671,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4691,7 +4691,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4710,7 +4710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4729,7 +4729,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4748,7 +4748,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4768,7 +4768,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4794,7 +4794,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4814,7 +4814,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4833,7 +4833,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4852,7 +4852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4871,7 +4871,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4890,7 +4890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4909,7 +4909,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4924,7 +4924,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4944,7 +4944,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4964,7 +4964,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4983,7 +4983,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5002,7 +5002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5021,7 +5021,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5040,7 +5040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5062,7 +5062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5082,7 +5082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5102,7 +5102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5122,7 +5122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5142,7 +5142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5162,7 +5162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5190,7 +5190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5210,7 +5210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5230,7 +5230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5250,7 +5250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5272,7 +5272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5295,7 +5295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5326,7 +5326,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5348,7 +5348,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5367,7 +5367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5386,7 +5386,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5405,7 +5405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5424,7 +5424,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5443,7 +5443,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5462,7 +5462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5481,7 +5481,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5500,7 +5500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5519,7 +5519,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5538,7 +5538,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5557,7 +5557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5576,7 +5576,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5595,7 +5595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5614,7 +5614,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5633,7 +5633,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5652,7 +5652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5671,7 +5671,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5690,7 +5690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5709,7 +5709,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5728,7 +5728,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5747,7 +5747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5766,7 +5766,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5785,7 +5785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5804,7 +5804,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5823,7 +5823,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5842,7 +5842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5861,7 +5861,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5880,7 +5880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5899,7 +5899,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5918,7 +5918,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5937,7 +5937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5956,7 +5956,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5975,7 +5975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5994,7 +5994,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6013,7 +6013,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6032,7 +6032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6051,7 +6051,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6070,7 +6070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6089,7 +6089,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6108,7 +6108,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6127,7 +6127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6146,7 +6146,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6165,7 +6165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6184,7 +6184,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6203,7 +6203,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6222,7 +6222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6241,7 +6241,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6260,7 +6260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6279,7 +6279,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6298,7 +6298,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6317,7 +6317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6336,7 +6336,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6355,7 +6355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6374,7 +6374,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6393,7 +6393,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6412,7 +6412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6431,7 +6431,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6450,7 +6450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6469,7 +6469,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6488,7 +6488,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6507,7 +6507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6526,7 +6526,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6545,7 +6545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6564,7 +6564,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6583,7 +6583,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6602,7 +6602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6621,7 +6621,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6640,7 +6640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6659,7 +6659,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6678,7 +6678,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6697,7 +6697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6716,7 +6716,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6735,7 +6735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6754,7 +6754,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6773,7 +6773,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6792,7 +6792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6811,7 +6811,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6830,7 +6830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6849,7 +6849,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6868,7 +6868,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6887,7 +6887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6906,7 +6906,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6925,7 +6925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6940,7 +6940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6955,7 +6955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6970,7 +6970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6985,7 +6985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7000,7 +7000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7015,7 +7015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7030,7 +7030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7045,7 +7045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7060,7 +7060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7075,7 +7075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7090,7 +7090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7105,7 +7105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7120,7 +7120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7135,7 +7135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7150,7 +7150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7165,7 +7165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7180,7 +7180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7195,7 +7195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7210,7 +7210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7225,7 +7225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7240,7 +7240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7255,7 +7255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7270,7 +7270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7285,7 +7285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7300,7 +7300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7315,7 +7315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7330,7 +7330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7345,7 +7345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7360,7 +7360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7375,7 +7375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7390,7 +7390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7405,7 +7405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7420,7 +7420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7435,7 +7435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7450,7 +7450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7465,7 +7465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7480,7 +7480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7495,7 +7495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7510,7 +7510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7525,7 +7525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7540,7 +7540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7555,7 +7555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7570,7 +7570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7585,7 +7585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7600,7 +7600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7615,7 +7615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7630,7 +7630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7645,7 +7645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7660,7 +7660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7675,7 +7675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7690,7 +7690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7705,7 +7705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7720,7 +7720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7735,7 +7735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7750,7 +7750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7765,7 +7765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7780,7 +7780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7795,7 +7795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7810,7 +7810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7825,7 +7825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7840,7 +7840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7855,7 +7855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7870,7 +7870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7885,7 +7885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7900,7 +7900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7915,7 +7915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7930,7 +7930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7945,7 +7945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7960,7 +7960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7975,7 +7975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7990,7 +7990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8005,7 +8005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8020,7 +8020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8035,7 +8035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8050,7 +8050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8065,7 +8065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8080,7 +8080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8095,7 +8095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8110,7 +8110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8125,7 +8125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8140,7 +8140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8155,7 +8155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8170,7 +8170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8185,7 +8185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8200,7 +8200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8215,7 +8215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8230,7 +8230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8245,7 +8245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8260,7 +8260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8275,7 +8275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8290,7 +8290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8305,7 +8305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8320,7 +8320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8335,7 +8335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8350,7 +8350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8365,7 +8365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8380,7 +8380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8395,7 +8395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8410,7 +8410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8425,7 +8425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8440,7 +8440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8455,7 +8455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8470,7 +8470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8485,7 +8485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8500,7 +8500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8515,7 +8515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8530,7 +8530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8545,7 +8545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8560,7 +8560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8575,7 +8575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8590,7 +8590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8605,7 +8605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8620,7 +8620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8635,7 +8635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8650,7 +8650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8665,7 +8665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8680,7 +8680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8695,7 +8695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8710,7 +8710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8725,7 +8725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8740,7 +8740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8755,7 +8755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8770,7 +8770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8785,7 +8785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8800,7 +8800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8815,7 +8815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8830,7 +8830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8845,7 +8845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8860,7 +8860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8875,7 +8875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8890,7 +8890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8905,7 +8905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8920,7 +8920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8935,7 +8935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8950,7 +8950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8965,7 +8965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8980,7 +8980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8995,7 +8995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9010,7 +9010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9025,7 +9025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9040,7 +9040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9055,7 +9055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9070,7 +9070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9085,7 +9085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9100,7 +9100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9115,7 +9115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9130,7 +9130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9145,7 +9145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9160,7 +9160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9175,7 +9175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9190,7 +9190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9205,7 +9205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9220,7 +9220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9235,7 +9235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9250,7 +9250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9265,7 +9265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9280,7 +9280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9295,7 +9295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9310,7 +9310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9325,7 +9325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9340,7 +9340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9355,7 +9355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9370,7 +9370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9385,7 +9385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9400,7 +9400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9415,7 +9415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9430,7 +9430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9445,7 +9445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9460,7 +9460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9475,7 +9475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9490,7 +9490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9505,7 +9505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9520,7 +9520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9535,7 +9535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9550,7 +9550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9565,7 +9565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9580,7 +9580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9595,7 +9595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9610,7 +9610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9625,7 +9625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9640,7 +9640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9655,7 +9655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9670,7 +9670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9685,7 +9685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9700,7 +9700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9715,7 +9715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9730,7 +9730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9745,7 +9745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9760,7 +9760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9775,7 +9775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9790,7 +9790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9805,7 +9805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9820,7 +9820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9835,7 +9835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9850,7 +9850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9865,7 +9865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9880,7 +9880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9895,7 +9895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9910,7 +9910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9925,7 +9925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9940,7 +9940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9955,7 +9955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9970,7 +9970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9985,7 +9985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10000,7 +10000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10015,7 +10015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10030,7 +10030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10045,7 +10045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10060,7 +10060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10075,7 +10075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10090,7 +10090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10105,7 +10105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10120,7 +10120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10135,7 +10135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10150,7 +10150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10165,7 +10165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10180,7 +10180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10195,7 +10195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10210,7 +10210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10225,7 +10225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10240,7 +10240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10255,7 +10255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10270,7 +10270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10285,7 +10285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10300,7 +10300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10315,7 +10315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10330,7 +10330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10345,7 +10345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10360,7 +10360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10375,7 +10375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10390,7 +10390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10405,7 +10405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10420,7 +10420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10435,7 +10435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10450,7 +10450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10465,7 +10465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10480,7 +10480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10495,7 +10495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10510,7 +10510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10525,7 +10525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10540,7 +10540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10555,7 +10555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10570,7 +10570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10585,7 +10585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10600,7 +10600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10615,7 +10615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10630,7 +10630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10645,7 +10645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10660,7 +10660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10675,7 +10675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10690,7 +10690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10705,7 +10705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10720,7 +10720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10735,7 +10735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10750,7 +10750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10765,7 +10765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10780,7 +10780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10795,7 +10795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10810,7 +10810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10825,7 +10825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10840,7 +10840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10855,7 +10855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10870,7 +10870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10885,7 +10885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10900,7 +10900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10915,7 +10915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10930,7 +10930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10945,7 +10945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10960,7 +10960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10975,7 +10975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10990,7 +10990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11005,7 +11005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11020,7 +11020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11035,7 +11035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11050,7 +11050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11065,7 +11065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11080,7 +11080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11095,7 +11095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11110,7 +11110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11125,7 +11125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11140,7 +11140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11155,7 +11155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11170,7 +11170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11185,7 +11185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11200,7 +11200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11215,7 +11215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11230,7 +11230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11245,7 +11245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11260,7 +11260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11275,7 +11275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11290,7 +11290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11305,7 +11305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11320,7 +11320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11335,7 +11335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11350,7 +11350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11365,7 +11365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11380,7 +11380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11395,7 +11395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11410,7 +11410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11425,7 +11425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11440,7 +11440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11455,7 +11455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11470,7 +11470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11485,7 +11485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11500,7 +11500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11515,7 +11515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11530,7 +11530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11545,7 +11545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11560,7 +11560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11575,7 +11575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11590,7 +11590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11605,7 +11605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11620,7 +11620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11635,7 +11635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11650,7 +11650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11665,7 +11665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11680,7 +11680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11695,7 +11695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11710,7 +11710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11725,7 +11725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11740,7 +11740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11755,7 +11755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11770,7 +11770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11785,7 +11785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11800,7 +11800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11815,7 +11815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11830,7 +11830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11845,7 +11845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11860,7 +11860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11875,7 +11875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11890,7 +11890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11905,7 +11905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11920,7 +11920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11935,7 +11935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11950,7 +11950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11965,7 +11965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11980,7 +11980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11995,7 +11995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12010,7 +12010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12025,7 +12025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12040,7 +12040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12055,7 +12055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12070,7 +12070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12085,7 +12085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12100,7 +12100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12115,7 +12115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12130,7 +12130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12145,7 +12145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12160,7 +12160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12175,7 +12175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12190,7 +12190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12205,7 +12205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12220,7 +12220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12235,7 +12235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12250,7 +12250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12265,7 +12265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12280,7 +12280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12295,7 +12295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12310,7 +12310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12325,7 +12325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12340,7 +12340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12355,7 +12355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12370,7 +12370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12385,7 +12385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12400,7 +12400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12415,7 +12415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12430,7 +12430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12445,7 +12445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12460,7 +12460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12475,7 +12475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12490,7 +12490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12505,7 +12505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12520,7 +12520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12535,7 +12535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12550,7 +12550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12565,7 +12565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12580,7 +12580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12595,7 +12595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12610,7 +12610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12625,7 +12625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12640,7 +12640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12655,7 +12655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12670,7 +12670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12685,7 +12685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12700,7 +12700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12715,7 +12715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12730,7 +12730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12745,7 +12745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12760,7 +12760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12775,7 +12775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12790,7 +12790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12805,7 +12805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12820,7 +12820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12835,7 +12835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12850,7 +12850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12865,7 +12865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12880,7 +12880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12895,7 +12895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12910,7 +12910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12925,7 +12925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12940,7 +12940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12955,7 +12955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12970,7 +12970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12985,7 +12985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13000,7 +13000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13015,7 +13015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13030,7 +13030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13045,7 +13045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13060,7 +13060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13075,7 +13075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13090,7 +13090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13105,7 +13105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13120,7 +13120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13135,7 +13135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13150,7 +13150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13165,7 +13165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13180,7 +13180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13195,7 +13195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13210,7 +13210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13225,7 +13225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13240,7 +13240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13255,7 +13255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13270,7 +13270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13285,7 +13285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13300,7 +13300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13315,7 +13315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13330,7 +13330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13345,7 +13345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13360,7 +13360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13375,7 +13375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13390,7 +13390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13405,7 +13405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13420,7 +13420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13435,7 +13435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13450,7 +13450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13465,7 +13465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13480,7 +13480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13495,7 +13495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13510,7 +13510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13525,7 +13525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13540,7 +13540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13555,7 +13555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13570,7 +13570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13585,7 +13585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13600,7 +13600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13615,7 +13615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13630,7 +13630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13645,7 +13645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13660,7 +13660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13675,7 +13675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13690,7 +13690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13705,7 +13705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13720,7 +13720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13735,7 +13735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13750,7 +13750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13765,7 +13765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13780,7 +13780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13795,7 +13795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13810,7 +13810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13825,7 +13825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13840,7 +13840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13855,7 +13855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13870,7 +13870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13885,7 +13885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13900,7 +13900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13915,7 +13915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13930,7 +13930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13945,7 +13945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13960,7 +13960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13975,7 +13975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13990,7 +13990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14005,7 +14005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14020,7 +14020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14035,7 +14035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14050,7 +14050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14065,7 +14065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14080,7 +14080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14095,7 +14095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14110,7 +14110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14125,7 +14125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14140,7 +14140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14155,7 +14155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14170,7 +14170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14185,7 +14185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14200,7 +14200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14215,7 +14215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14230,7 +14230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14245,7 +14245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14260,7 +14260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14275,7 +14275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14290,7 +14290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14305,7 +14305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14320,7 +14320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14335,7 +14335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14350,7 +14350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14365,7 +14365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14380,7 +14380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14395,7 +14395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14410,7 +14410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14425,7 +14425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14440,7 +14440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14455,7 +14455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14470,7 +14470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14485,7 +14485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14500,7 +14500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14515,7 +14515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14530,7 +14530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14545,7 +14545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14560,7 +14560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14575,7 +14575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14590,7 +14590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14605,7 +14605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14620,7 +14620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14635,7 +14635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14650,7 +14650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14665,7 +14665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14680,7 +14680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14695,7 +14695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14710,7 +14710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14725,7 +14725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14740,7 +14740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14755,7 +14755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14770,7 +14770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14785,7 +14785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14800,7 +14800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14815,7 +14815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14830,7 +14830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14845,7 +14845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14860,7 +14860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14875,7 +14875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14890,7 +14890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14905,7 +14905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14920,7 +14920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14935,7 +14935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14950,7 +14950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14965,7 +14965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14980,7 +14980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14995,7 +14995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15010,7 +15010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15025,7 +15025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15040,7 +15040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15055,7 +15055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15070,7 +15070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15085,7 +15085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15100,7 +15100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15115,7 +15115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15130,7 +15130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15145,7 +15145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15160,7 +15160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15175,7 +15175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15190,7 +15190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15205,7 +15205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15220,7 +15220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15235,7 +15235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15250,7 +15250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15265,7 +15265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15280,7 +15280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15295,7 +15295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15310,7 +15310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15325,7 +15325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15340,7 +15340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15355,7 +15355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15370,7 +15370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15385,7 +15385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15400,7 +15400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15415,7 +15415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15430,7 +15430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15445,7 +15445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15460,7 +15460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15475,7 +15475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15490,7 +15490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15505,7 +15505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15520,7 +15520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15535,7 +15535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15550,7 +15550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15565,7 +15565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15580,7 +15580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15595,7 +15595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15610,7 +15610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15625,7 +15625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15640,7 +15640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15655,7 +15655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15670,7 +15670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15685,7 +15685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15700,7 +15700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15715,7 +15715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15730,7 +15730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15745,7 +15745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15760,7 +15760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15775,7 +15775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15790,7 +15790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15805,7 +15805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15820,7 +15820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15835,7 +15835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15850,7 +15850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15865,7 +15865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15880,7 +15880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15895,7 +15895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15910,7 +15910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15925,7 +15925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15940,7 +15940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15955,7 +15955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15970,7 +15970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15985,7 +15985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16000,7 +16000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16015,7 +16015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16030,7 +16030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16045,7 +16045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16060,7 +16060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16075,7 +16075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16090,7 +16090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16105,7 +16105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16120,7 +16120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16135,7 +16135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16150,7 +16150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16165,7 +16165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16180,7 +16180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16195,7 +16195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16210,7 +16210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16225,7 +16225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16240,7 +16240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16255,7 +16255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16270,7 +16270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16285,7 +16285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16300,7 +16300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16315,7 +16315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16330,7 +16330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16345,7 +16345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16360,7 +16360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16375,7 +16375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16390,7 +16390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16405,7 +16405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16420,7 +16420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16435,7 +16435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16450,7 +16450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16465,7 +16465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16480,7 +16480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16495,7 +16495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16510,7 +16510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16525,7 +16525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16540,7 +16540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16555,7 +16555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16570,7 +16570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16585,7 +16585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16600,7 +16600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16615,7 +16615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16630,7 +16630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16645,7 +16645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16660,7 +16660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16675,7 +16675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16690,7 +16690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16705,7 +16705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16720,7 +16720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16735,7 +16735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16750,7 +16750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16765,7 +16765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16780,7 +16780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16795,7 +16795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16810,7 +16810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16825,7 +16825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16840,7 +16840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16855,7 +16855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16870,7 +16870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16885,7 +16885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16900,7 +16900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16915,7 +16915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16930,7 +16930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16945,7 +16945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16960,7 +16960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16975,7 +16975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16990,7 +16990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17005,7 +17005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17020,7 +17020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17035,7 +17035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17050,7 +17050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17065,7 +17065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17080,7 +17080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17095,7 +17095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17110,7 +17110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17125,7 +17125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17140,7 +17140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17155,7 +17155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17170,7 +17170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17185,7 +17185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17200,7 +17200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17215,7 +17215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17230,7 +17230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17245,7 +17245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17260,7 +17260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17275,7 +17275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17290,7 +17290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17305,7 +17305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17320,7 +17320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17335,7 +17335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17350,7 +17350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17365,7 +17365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17380,7 +17380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17395,7 +17395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17410,7 +17410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17425,7 +17425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17440,7 +17440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17455,7 +17455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17470,7 +17470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17485,7 +17485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17500,7 +17500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17515,7 +17515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17530,7 +17530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17545,7 +17545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17560,7 +17560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17575,7 +17575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17590,7 +17590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17605,7 +17605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17620,7 +17620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17635,7 +17635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17650,7 +17650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17665,7 +17665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17680,7 +17680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17695,7 +17695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17710,7 +17710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17725,7 +17725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17740,7 +17740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17755,7 +17755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17770,7 +17770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17785,7 +17785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17800,7 +17800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17815,7 +17815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17830,7 +17830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17845,7 +17845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17860,7 +17860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17875,7 +17875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17890,7 +17890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17905,7 +17905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17920,7 +17920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17935,7 +17935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17950,7 +17950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17965,7 +17965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17980,7 +17980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17995,7 +17995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18010,7 +18010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18025,7 +18025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18040,7 +18040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18055,7 +18055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18070,7 +18070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18085,7 +18085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18100,7 +18100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18115,7 +18115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18130,7 +18130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18145,7 +18145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18160,7 +18160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18175,7 +18175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18190,7 +18190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18205,7 +18205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18220,7 +18220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18235,7 +18235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18250,7 +18250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18265,7 +18265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18280,7 +18280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18295,7 +18295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18310,7 +18310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18325,7 +18325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18340,7 +18340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18355,7 +18355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18370,7 +18370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18385,7 +18385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18400,7 +18400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18415,7 +18415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18430,7 +18430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18445,7 +18445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18460,7 +18460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18475,7 +18475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18490,7 +18490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18505,7 +18505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18520,7 +18520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18535,7 +18535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18550,7 +18550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18565,7 +18565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18580,7 +18580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18595,7 +18595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18610,7 +18610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18625,7 +18625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18640,7 +18640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18655,7 +18655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18670,7 +18670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18685,7 +18685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18700,7 +18700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18715,7 +18715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18730,7 +18730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18745,7 +18745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18760,7 +18760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18775,7 +18775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18790,7 +18790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18805,7 +18805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18820,7 +18820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18835,7 +18835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18850,7 +18850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18865,7 +18865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18880,7 +18880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18895,7 +18895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18910,7 +18910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18925,7 +18925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18940,7 +18940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18955,7 +18955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18970,7 +18970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18985,7 +18985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19000,7 +19000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19015,7 +19015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19030,7 +19030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19045,7 +19045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19060,7 +19060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19075,7 +19075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19090,7 +19090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19105,7 +19105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19120,7 +19120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19135,7 +19135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19150,7 +19150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19165,7 +19165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19180,7 +19180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19195,7 +19195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19210,7 +19210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19225,7 +19225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19240,7 +19240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19255,7 +19255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19270,7 +19270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19285,7 +19285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19300,7 +19300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19315,7 +19315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19330,7 +19330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19345,7 +19345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19360,7 +19360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19375,7 +19375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19390,7 +19390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19405,7 +19405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19420,7 +19420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19435,7 +19435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19450,7 +19450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19465,7 +19465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19480,7 +19480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19495,7 +19495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19510,7 +19510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19525,7 +19525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19540,7 +19540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19555,7 +19555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19570,7 +19570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19585,7 +19585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19600,7 +19600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19615,7 +19615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19630,7 +19630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19645,7 +19645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19660,7 +19660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19675,7 +19675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19690,7 +19690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19705,7 +19705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19720,7 +19720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19735,7 +19735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19750,7 +19750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19765,7 +19765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19780,7 +19780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19795,7 +19795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19810,7 +19810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19825,7 +19825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19840,7 +19840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19855,7 +19855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19870,7 +19870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19885,7 +19885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19900,7 +19900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19915,7 +19915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19930,7 +19930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19945,7 +19945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19960,7 +19960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19975,7 +19975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19990,7 +19990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20005,7 +20005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20020,7 +20020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20035,7 +20035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20050,7 +20050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20065,7 +20065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20080,7 +20080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20095,7 +20095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20110,7 +20110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20125,7 +20125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20140,7 +20140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20155,7 +20155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20170,7 +20170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20185,7 +20185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20200,7 +20200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20215,7 +20215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20230,7 +20230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20245,7 +20245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20260,7 +20260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20275,7 +20275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20290,7 +20290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20305,7 +20305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20320,7 +20320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20335,7 +20335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20350,7 +20350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20365,7 +20365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20380,7 +20380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20395,7 +20395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20410,7 +20410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20425,7 +20425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20440,7 +20440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20455,7 +20455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20470,7 +20470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20485,7 +20485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20500,7 +20500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20515,7 +20515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20530,7 +20530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20545,7 +20545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20560,7 +20560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20575,7 +20575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20590,7 +20590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20605,7 +20605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20620,7 +20620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20635,7 +20635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20650,7 +20650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20665,7 +20665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20680,7 +20680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20695,7 +20695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20710,7 +20710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20725,7 +20725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20740,7 +20740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20755,7 +20755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20770,7 +20770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20785,7 +20785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20800,7 +20800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20815,7 +20815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20830,7 +20830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20845,7 +20845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20860,7 +20860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20875,7 +20875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20890,7 +20890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20905,7 +20905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20920,7 +20920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20935,7 +20935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20950,7 +20950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20965,7 +20965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20980,7 +20980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20995,7 +20995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21010,7 +21010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21025,7 +21025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21040,7 +21040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21055,7 +21055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21070,7 +21070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21085,7 +21085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21100,7 +21100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21115,7 +21115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21130,7 +21130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21145,7 +21145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21160,7 +21160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21175,7 +21175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21190,7 +21190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21205,7 +21205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21220,7 +21220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21235,7 +21235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21250,7 +21250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21265,7 +21265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21280,7 +21280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21295,7 +21295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21310,7 +21310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21325,7 +21325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21340,7 +21340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21355,7 +21355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21370,7 +21370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21385,7 +21385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21400,7 +21400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21415,7 +21415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21430,7 +21430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21445,7 +21445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21460,7 +21460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21475,7 +21475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21490,7 +21490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21505,7 +21505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21520,7 +21520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21535,7 +21535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21550,7 +21550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21565,7 +21565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21580,7 +21580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21595,7 +21595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21610,7 +21610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21625,7 +21625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21640,7 +21640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21655,7 +21655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21670,7 +21670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21685,7 +21685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21700,7 +21700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21715,7 +21715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21730,7 +21730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21745,7 +21745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21760,7 +21760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21775,7 +21775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21790,7 +21790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21805,7 +21805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21820,7 +21820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21835,7 +21835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21850,7 +21850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21865,7 +21865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21880,7 +21880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21895,7 +21895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21910,7 +21910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21925,7 +21925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21940,7 +21940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21955,7 +21955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21970,7 +21970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21985,7 +21985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22000,7 +22000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22015,7 +22015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22030,7 +22030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22045,7 +22045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22060,7 +22060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22075,7 +22075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22090,7 +22090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22105,7 +22105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22120,7 +22120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22135,7 +22135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22150,7 +22150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22165,7 +22165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22180,7 +22180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22195,7 +22195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22210,7 +22210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22225,7 +22225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22240,7 +22240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22255,7 +22255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22270,7 +22270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22285,7 +22285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22300,7 +22300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22315,7 +22315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22330,7 +22330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22345,7 +22345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22360,7 +22360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22375,7 +22375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22390,7 +22390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22405,7 +22405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22420,7 +22420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22435,7 +22435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22450,7 +22450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22465,7 +22465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22480,7 +22480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22495,7 +22495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22510,7 +22510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22525,7 +22525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22540,7 +22540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22555,7 +22555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22570,7 +22570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22585,7 +22585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22600,7 +22600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22615,7 +22615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22630,7 +22630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22645,7 +22645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22660,7 +22660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22675,7 +22675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22690,7 +22690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22705,7 +22705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22720,7 +22720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22735,7 +22735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22750,7 +22750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22765,7 +22765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22780,7 +22780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22795,7 +22795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22810,7 +22810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22825,7 +22825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22840,7 +22840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22855,7 +22855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22870,7 +22870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22885,7 +22885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22900,7 +22900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22915,7 +22915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22930,7 +22930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22945,7 +22945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22960,7 +22960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22975,7 +22975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22990,7 +22990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23005,7 +23005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23020,7 +23020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23035,7 +23035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23050,7 +23050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23065,7 +23065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23080,7 +23080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23095,7 +23095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23110,7 +23110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23125,7 +23125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23140,7 +23140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23155,7 +23155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23170,7 +23170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23185,7 +23185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23200,7 +23200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23215,7 +23215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23230,7 +23230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23245,7 +23245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23260,7 +23260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23275,7 +23275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23290,7 +23290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23305,7 +23305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23320,7 +23320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23335,7 +23335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23350,7 +23350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23365,7 +23365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23380,7 +23380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23395,7 +23395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23410,7 +23410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23425,7 +23425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23440,7 +23440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23455,7 +23455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23470,7 +23470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23485,7 +23485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23500,7 +23500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23515,7 +23515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23530,7 +23530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23545,7 +23545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23560,7 +23560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23575,7 +23575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23590,7 +23590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23605,7 +23605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23620,7 +23620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23635,7 +23635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23650,7 +23650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23665,7 +23665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23680,7 +23680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23695,7 +23695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23710,7 +23710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23725,7 +23725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23740,7 +23740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23755,7 +23755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23770,7 +23770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23785,7 +23785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23800,7 +23800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23815,7 +23815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23830,7 +23830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23845,7 +23845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23860,7 +23860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23875,7 +23875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23890,7 +23890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23905,7 +23905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23920,7 +23920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23935,7 +23935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23950,7 +23950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23965,7 +23965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23980,7 +23980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23995,7 +23995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24010,7 +24010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24025,7 +24025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24040,7 +24040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24055,7 +24055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24070,7 +24070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24085,7 +24085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24100,7 +24100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24115,7 +24115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24130,7 +24130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24145,7 +24145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24160,7 +24160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24175,7 +24175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24190,7 +24190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24205,7 +24205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24220,7 +24220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24235,7 +24235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24250,7 +24250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24265,7 +24265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24280,7 +24280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24295,7 +24295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24310,7 +24310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24325,7 +24325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24340,7 +24340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24355,7 +24355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24370,7 +24370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24385,7 +24385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24400,7 +24400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24415,7 +24415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24430,7 +24430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24445,7 +24445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24460,7 +24460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24475,7 +24475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24490,7 +24490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24505,7 +24505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24520,7 +24520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24535,7 +24535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24550,7 +24550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24565,7 +24565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24580,7 +24580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24595,7 +24595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24610,7 +24610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24625,7 +24625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24640,7 +24640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24655,7 +24655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24670,7 +24670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24685,7 +24685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24700,7 +24700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24715,7 +24715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24730,7 +24730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24745,7 +24745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24760,7 +24760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24775,7 +24775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24790,7 +24790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24805,7 +24805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24820,7 +24820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24835,7 +24835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24850,7 +24850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24865,7 +24865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24880,7 +24880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24895,7 +24895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24910,7 +24910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24925,7 +24925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24940,7 +24940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24955,7 +24955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24970,7 +24970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24985,7 +24985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25000,7 +25000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25015,7 +25015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25030,7 +25030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25045,7 +25045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25060,7 +25060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25075,7 +25075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25090,7 +25090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25105,7 +25105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25120,7 +25120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25135,7 +25135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25150,7 +25150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25165,7 +25165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25180,7 +25180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25195,7 +25195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25210,7 +25210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25225,7 +25225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25240,7 +25240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25255,7 +25255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25270,7 +25270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25285,7 +25285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25300,7 +25300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25315,7 +25315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25330,7 +25330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25345,7 +25345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25360,7 +25360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25375,7 +25375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25390,7 +25390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25405,7 +25405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25420,7 +25420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25435,7 +25435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25450,7 +25450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25465,7 +25465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25480,7 +25480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25495,7 +25495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25510,7 +25510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25525,7 +25525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25540,7 +25540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25555,7 +25555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25570,7 +25570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25585,7 +25585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25600,7 +25600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25615,7 +25615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25630,7 +25630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25645,7 +25645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25660,7 +25660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25675,7 +25675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25690,7 +25690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25705,7 +25705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25720,7 +25720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25735,7 +25735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25750,7 +25750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25765,7 +25765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25780,7 +25780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25795,7 +25795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25810,7 +25810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25825,7 +25825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25840,7 +25840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25855,7 +25855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25870,7 +25870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25885,7 +25885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25900,7 +25900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25915,7 +25915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25930,7 +25930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25945,7 +25945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25960,7 +25960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25975,7 +25975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25990,7 +25990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26005,7 +26005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26020,7 +26020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26035,7 +26035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26050,7 +26050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26065,7 +26065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26080,7 +26080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26095,7 +26095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26110,7 +26110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26125,7 +26125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26140,7 +26140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26155,7 +26155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26170,7 +26170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26185,7 +26185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26200,7 +26200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26215,7 +26215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26230,7 +26230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26245,7 +26245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26260,7 +26260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26275,7 +26275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26290,7 +26290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26305,7 +26305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26320,7 +26320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26335,7 +26335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26350,7 +26350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26365,7 +26365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26380,7 +26380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26395,7 +26395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26410,7 +26410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26425,7 +26425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26440,7 +26440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26455,7 +26455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26470,7 +26470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26485,7 +26485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26500,7 +26500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26515,7 +26515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26530,7 +26530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26545,7 +26545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26560,7 +26560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26575,7 +26575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26590,7 +26590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26605,7 +26605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26620,7 +26620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26635,7 +26635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26650,7 +26650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26665,7 +26665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26680,7 +26680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26695,7 +26695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26710,7 +26710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26725,7 +26725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26740,7 +26740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26755,7 +26755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26770,7 +26770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26785,7 +26785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26800,7 +26800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26815,7 +26815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26830,7 +26830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26845,7 +26845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26860,7 +26860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26875,7 +26875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26890,7 +26890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26905,7 +26905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26920,7 +26920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26935,7 +26935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26950,7 +26950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26965,7 +26965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26980,7 +26980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26995,7 +26995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27010,7 +27010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27025,7 +27025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27040,7 +27040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27055,7 +27055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27070,7 +27070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27085,7 +27085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27100,7 +27100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27115,7 +27115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27130,7 +27130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27145,7 +27145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27160,7 +27160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27175,7 +27175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27190,7 +27190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27205,7 +27205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27220,7 +27220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27235,7 +27235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27250,7 +27250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27265,7 +27265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27280,7 +27280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27295,7 +27295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27310,7 +27310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27325,7 +27325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27340,7 +27340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27355,7 +27355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27370,7 +27370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27385,7 +27385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27400,7 +27400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27415,7 +27415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27430,7 +27430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27445,7 +27445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27460,7 +27460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27475,7 +27475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27490,7 +27490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27505,7 +27505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27520,7 +27520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27535,7 +27535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27550,7 +27550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27565,7 +27565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27580,7 +27580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27595,7 +27595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27610,7 +27610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27625,7 +27625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27640,7 +27640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27655,7 +27655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27670,7 +27670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27685,7 +27685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27700,7 +27700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27715,7 +27715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27730,7 +27730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27745,7 +27745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27760,7 +27760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27775,7 +27775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27790,7 +27790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27805,7 +27805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27820,7 +27820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27835,7 +27835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27850,7 +27850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27865,7 +27865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27880,7 +27880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27895,7 +27895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27910,7 +27910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27925,7 +27925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27940,7 +27940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27955,7 +27955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27970,7 +27970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27985,7 +27985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28000,7 +28000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28015,7 +28015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28030,7 +28030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28045,7 +28045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28060,7 +28060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28075,7 +28075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28090,7 +28090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28105,7 +28105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28120,7 +28120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28135,7 +28135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28150,7 +28150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28165,7 +28165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28180,7 +28180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28195,7 +28195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28210,7 +28210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28225,7 +28225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28240,7 +28240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28255,7 +28255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28270,7 +28270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28285,7 +28285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28300,7 +28300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28315,7 +28315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28330,7 +28330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28345,7 +28345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28360,7 +28360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28375,7 +28375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28390,7 +28390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28405,7 +28405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28420,7 +28420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28435,7 +28435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28450,7 +28450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28465,7 +28465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28480,7 +28480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28495,7 +28495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28510,7 +28510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28525,7 +28525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28540,7 +28540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28555,7 +28555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28570,7 +28570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28585,7 +28585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28600,7 +28600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28615,7 +28615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28630,7 +28630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28645,7 +28645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28660,7 +28660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28675,7 +28675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28690,7 +28690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28705,7 +28705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28720,7 +28720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28735,7 +28735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28750,7 +28750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28765,7 +28765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28780,7 +28780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28795,7 +28795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28810,7 +28810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28825,7 +28825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28840,7 +28840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28855,7 +28855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28870,7 +28870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28885,7 +28885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28900,7 +28900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28915,7 +28915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28930,7 +28930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28945,7 +28945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28960,7 +28960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28975,7 +28975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28990,7 +28990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29005,7 +29005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29020,7 +29020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29035,7 +29035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29050,7 +29050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29065,7 +29065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29080,7 +29080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29095,7 +29095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29110,7 +29110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29125,7 +29125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29140,7 +29140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29155,7 +29155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29170,7 +29170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29185,7 +29185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29200,7 +29200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29215,7 +29215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29230,7 +29230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29245,7 +29245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29260,7 +29260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29275,7 +29275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29290,7 +29290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29305,7 +29305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29320,7 +29320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29335,7 +29335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29350,7 +29350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29365,7 +29365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29380,7 +29380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29395,7 +29395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29410,7 +29410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29425,7 +29425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29440,7 +29440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29455,7 +29455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29470,7 +29470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29485,7 +29485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29500,7 +29500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29515,7 +29515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29530,7 +29530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29545,7 +29545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29560,7 +29560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29575,7 +29575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29590,7 +29590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29605,7 +29605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29620,7 +29620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29635,7 +29635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29650,7 +29650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29665,7 +29665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29680,7 +29680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29695,7 +29695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29710,7 +29710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29725,7 +29725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29740,7 +29740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29755,7 +29755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29770,7 +29770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29785,7 +29785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29800,7 +29800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29815,7 +29815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29830,7 +29830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29845,7 +29845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29860,7 +29860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29875,7 +29875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29890,7 +29890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29905,7 +29905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29920,7 +29920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29935,7 +29935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29950,7 +29950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29965,7 +29965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29980,7 +29980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29995,7 +29995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30010,7 +30010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30025,7 +30025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30040,7 +30040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30055,7 +30055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30070,7 +30070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30085,7 +30085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30100,7 +30100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30115,7 +30115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30130,7 +30130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30145,7 +30145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30160,7 +30160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30175,7 +30175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30190,7 +30190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30205,7 +30205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30220,7 +30220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30235,7 +30235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30250,7 +30250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30265,7 +30265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30280,7 +30280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30295,7 +30295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30310,7 +30310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30325,7 +30325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30340,7 +30340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30355,7 +30355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30370,7 +30370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30385,7 +30385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30400,7 +30400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30415,7 +30415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30430,7 +30430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30445,7 +30445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30460,7 +30460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30475,7 +30475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30490,7 +30490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30505,7 +30505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30520,7 +30520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30535,7 +30535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30550,7 +30550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30565,7 +30565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30580,7 +30580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30595,7 +30595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30610,7 +30610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30625,7 +30625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30640,7 +30640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30655,7 +30655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30670,7 +30670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30685,7 +30685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30700,7 +30700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30715,7 +30715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30730,7 +30730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30745,7 +30745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30760,7 +30760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30775,7 +30775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30790,7 +30790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30805,7 +30805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30820,7 +30820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30835,7 +30835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30850,7 +30850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30865,7 +30865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30880,7 +30880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30895,7 +30895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30910,7 +30910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30925,7 +30925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30940,7 +30940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30955,7 +30955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30970,7 +30970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30985,7 +30985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31000,7 +31000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31015,7 +31015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31030,7 +31030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31045,7 +31045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31060,7 +31060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31075,7 +31075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31090,7 +31090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31105,7 +31105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31120,7 +31120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31135,7 +31135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31150,7 +31150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31165,7 +31165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31180,7 +31180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31195,7 +31195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31210,7 +31210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31225,7 +31225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31240,7 +31240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31255,7 +31255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31270,7 +31270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31285,7 +31285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31300,7 +31300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31315,7 +31315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31330,7 +31330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31345,7 +31345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31360,7 +31360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31375,7 +31375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31390,7 +31390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31405,7 +31405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31420,7 +31420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31435,7 +31435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31450,7 +31450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31465,7 +31465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31480,7 +31480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31495,7 +31495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31510,7 +31510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31525,7 +31525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31540,7 +31540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31555,7 +31555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31570,7 +31570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31585,7 +31585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31600,7 +31600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31615,7 +31615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31630,7 +31630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31645,7 +31645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31660,7 +31660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31675,7 +31675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31690,7 +31690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31705,7 +31705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31720,7 +31720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31735,7 +31735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31750,7 +31750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31765,7 +31765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31780,7 +31780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31795,7 +31795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31810,7 +31810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31825,7 +31825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31840,7 +31840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31855,7 +31855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31870,7 +31870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31885,7 +31885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31900,7 +31900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31915,7 +31915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31930,7 +31930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31945,7 +31945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31960,7 +31960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31975,7 +31975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31990,7 +31990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32005,7 +32005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32020,7 +32020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32035,7 +32035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32050,7 +32050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32065,7 +32065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32080,7 +32080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32095,7 +32095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32110,7 +32110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32125,7 +32125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32140,7 +32140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32155,7 +32155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32170,7 +32170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32185,7 +32185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32200,7 +32200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32215,7 +32215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32230,7 +32230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32245,7 +32245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32260,7 +32260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32275,7 +32275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32290,7 +32290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32305,7 +32305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32320,7 +32320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32335,7 +32335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32350,7 +32350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32365,7 +32365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32380,7 +32380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32395,7 +32395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32410,7 +32410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32425,7 +32425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32440,7 +32440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32455,7 +32455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32470,7 +32470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32485,7 +32485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32500,7 +32500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32515,7 +32515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32530,7 +32530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32545,7 +32545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32560,7 +32560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32575,7 +32575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32590,7 +32590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32605,7 +32605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32620,7 +32620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32635,7 +32635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32650,7 +32650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32665,7 +32665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32680,7 +32680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32695,7 +32695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32710,7 +32710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32725,7 +32725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32740,7 +32740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32755,7 +32755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32770,7 +32770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32785,7 +32785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32800,7 +32800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32815,7 +32815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32830,7 +32830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32845,7 +32845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32860,7 +32860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32875,7 +32875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32890,7 +32890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32905,7 +32905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32920,7 +32920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32935,7 +32935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32950,7 +32950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32965,7 +32965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32980,7 +32980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32995,7 +32995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33010,7 +33010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33025,7 +33025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33040,7 +33040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33055,7 +33055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33070,7 +33070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33085,7 +33085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33100,7 +33100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33115,7 +33115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33130,7 +33130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33145,7 +33145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33160,7 +33160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33175,7 +33175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33190,7 +33190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33205,7 +33205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33220,7 +33220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33235,7 +33235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33250,7 +33250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33265,7 +33265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33280,7 +33280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33295,7 +33295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33310,7 +33310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33325,7 +33325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33340,7 +33340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33355,7 +33355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33370,7 +33370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33385,7 +33385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33400,7 +33400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33415,7 +33415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33430,7 +33430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33445,7 +33445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33460,7 +33460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33475,7 +33475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33490,7 +33490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33505,7 +33505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33520,7 +33520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33535,7 +33535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33550,7 +33550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33565,7 +33565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33580,7 +33580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33595,7 +33595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33610,7 +33610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33625,7 +33625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33640,7 +33640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33655,7 +33655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33670,7 +33670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33685,7 +33685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33700,7 +33700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33715,7 +33715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33730,7 +33730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33745,7 +33745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33760,7 +33760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33775,7 +33775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33790,7 +33790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33805,7 +33805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33820,7 +33820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33835,7 +33835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33850,7 +33850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33865,7 +33865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33880,7 +33880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33895,7 +33895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33910,7 +33910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33925,7 +33925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33940,7 +33940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33955,7 +33955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33970,7 +33970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33985,7 +33985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34000,7 +34000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34015,7 +34015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34030,7 +34030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34045,7 +34045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34060,7 +34060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34075,7 +34075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34090,7 +34090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34105,7 +34105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34120,7 +34120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34135,7 +34135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34150,7 +34150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34165,7 +34165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34180,7 +34180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34195,7 +34195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34210,7 +34210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34225,7 +34225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34240,7 +34240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34255,7 +34255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34270,7 +34270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34285,7 +34285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34300,7 +34300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34315,7 +34315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34330,7 +34330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34345,7 +34345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34360,7 +34360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34375,7 +34375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34390,7 +34390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34405,7 +34405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34420,7 +34420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34435,7 +34435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34450,7 +34450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34465,7 +34465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34480,7 +34480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34495,7 +34495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34510,7 +34510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34525,7 +34525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34540,7 +34540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34555,7 +34555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34570,7 +34570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34585,7 +34585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34600,7 +34600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34615,7 +34615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34630,7 +34630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34645,7 +34645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34660,7 +34660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34675,7 +34675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34690,7 +34690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34705,7 +34705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34720,7 +34720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34735,7 +34735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34750,7 +34750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34765,7 +34765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34780,7 +34780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34795,7 +34795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34810,7 +34810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34825,7 +34825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34840,7 +34840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34855,7 +34855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34870,7 +34870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34885,7 +34885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34900,7 +34900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34915,7 +34915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34930,7 +34930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34945,7 +34945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34960,7 +34960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34975,7 +34975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34990,7 +34990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35005,7 +35005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35020,7 +35020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35035,7 +35035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35050,7 +35050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35065,7 +35065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35080,7 +35080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35095,7 +35095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35110,7 +35110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35125,7 +35125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35140,7 +35140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35155,7 +35155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35170,7 +35170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35185,7 +35185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35200,7 +35200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35215,7 +35215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35230,7 +35230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35245,7 +35245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35260,7 +35260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35275,7 +35275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35290,7 +35290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35305,7 +35305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35320,7 +35320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35335,7 +35335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35350,7 +35350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35365,7 +35365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35380,7 +35380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35395,7 +35395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35410,7 +35410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35425,7 +35425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35440,7 +35440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35455,7 +35455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35470,7 +35470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35485,7 +35485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35500,7 +35500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35515,7 +35515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35530,7 +35530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35545,7 +35545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35560,7 +35560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35575,7 +35575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35590,7 +35590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35605,7 +35605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35620,7 +35620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35635,7 +35635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35650,7 +35650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35665,7 +35665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35680,7 +35680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35695,7 +35695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35710,7 +35710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35725,7 +35725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35740,7 +35740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35755,7 +35755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35770,7 +35770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35785,7 +35785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35800,7 +35800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35815,7 +35815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35830,7 +35830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35845,7 +35845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35860,7 +35860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35875,7 +35875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35890,7 +35890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35905,7 +35905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35920,7 +35920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35935,7 +35935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35950,7 +35950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35965,7 +35965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35980,7 +35980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35995,7 +35995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36010,7 +36010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36025,7 +36025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36040,7 +36040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36055,7 +36055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36070,7 +36070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36085,7 +36085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36100,7 +36100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36115,7 +36115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36130,7 +36130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36145,7 +36145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36160,7 +36160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36175,7 +36175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36190,7 +36190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36205,7 +36205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36220,7 +36220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36235,7 +36235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36250,7 +36250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36265,7 +36265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36280,7 +36280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36295,7 +36295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36310,7 +36310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36325,7 +36325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36340,7 +36340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36355,7 +36355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36370,7 +36370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36385,7 +36385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36400,7 +36400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36415,7 +36415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36430,7 +36430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36445,7 +36445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36460,7 +36460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36475,7 +36475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36490,7 +36490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36505,7 +36505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36520,7 +36520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36535,7 +36535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36550,7 +36550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36565,7 +36565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36580,7 +36580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36595,7 +36595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36610,7 +36610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36625,7 +36625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36640,7 +36640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36655,7 +36655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36670,7 +36670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36685,7 +36685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36700,7 +36700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36715,7 +36715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36730,7 +36730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36745,7 +36745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36760,7 +36760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36775,7 +36775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36790,7 +36790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36805,7 +36805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36820,7 +36820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36835,7 +36835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36850,7 +36850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36865,7 +36865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36880,7 +36880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36895,7 +36895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36910,7 +36910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36925,7 +36925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36940,7 +36940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36955,7 +36955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36970,7 +36970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36985,7 +36985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37000,7 +37000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37015,7 +37015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37030,7 +37030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37045,7 +37045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37060,7 +37060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37075,7 +37075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37090,7 +37090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37105,7 +37105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37120,7 +37120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37135,7 +37135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37150,7 +37150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37165,7 +37165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37180,7 +37180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37195,7 +37195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37210,7 +37210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37225,7 +37225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37240,7 +37240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37255,7 +37255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37270,7 +37270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37285,7 +37285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37300,7 +37300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37315,7 +37315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37330,7 +37330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37345,7 +37345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37360,7 +37360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37375,7 +37375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37390,7 +37390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37405,7 +37405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37420,7 +37420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37435,7 +37435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37450,7 +37450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37465,7 +37465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37480,7 +37480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37495,7 +37495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37510,7 +37510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37525,7 +37525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37540,7 +37540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37555,7 +37555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37570,7 +37570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37585,7 +37585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37600,7 +37600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37615,7 +37615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37630,7 +37630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37645,7 +37645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37660,7 +37660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37675,7 +37675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37690,7 +37690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37705,7 +37705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37720,7 +37720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37735,7 +37735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37750,7 +37750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37765,7 +37765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37780,7 +37780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37795,7 +37795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37810,7 +37810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37825,7 +37825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37840,7 +37840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37855,7 +37855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37870,7 +37870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37885,7 +37885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37900,7 +37900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37915,7 +37915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37930,7 +37930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37945,7 +37945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37960,7 +37960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37975,7 +37975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37990,7 +37990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38005,7 +38005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38020,7 +38020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38035,7 +38035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38050,7 +38050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38065,7 +38065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38080,7 +38080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38095,7 +38095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38110,7 +38110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38125,7 +38125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38155,7 +38155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38170,7 +38170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", ) @@ -38185,7 +38185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", ) @@ -38200,7 +38200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", ) @@ -38530,7 +38530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38545,7 +38545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38560,7 +38560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38575,7 +38575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38590,7 +38590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38605,7 +38605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38620,7 +38620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", ) @@ -38635,7 +38635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", ) @@ -38650,7 +38650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", ) @@ -38665,7 +38665,7 @@ Tmin = (200, 'K'), Tmax = (1100, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", ) @@ -38680,7 +38680,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", ) @@ -38695,7 +38695,7 @@ Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Knyazev et al. [147]""", ) @@ -38710,7 +38710,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [90] literature review.""", ) @@ -38725,7 +38725,7 @@ Tmin = (1260, 'K'), Tmax = (1310, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Weissman and Benson [148] Estimated values.""", ) @@ -38740,7 +38740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", ) @@ -38755,7 +38755,7 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [149] experiments and limited review.""", ) @@ -38770,7 +38770,7 @@ Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Knyazev et al. [150]""", ) @@ -38785,7 +38785,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -38800,7 +38800,7 @@ Tmin = (762, 'K'), Tmax = (811, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Barbe et al. [151] Data are estimated.""", ) @@ -38815,7 +38815,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -38830,7 +38830,7 @@ Tmin = (743, 'K'), Tmax = (772, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Perrin et al. [152] Data are estimated.""", ) @@ -38845,7 +38845,7 @@ Tmin = (712, 'K'), Tmax = (779, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Knyazev et al. [153]""", ) @@ -38860,7 +38860,7 @@ Tmin = (391, 'K'), Tmax = (449, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Seres et al. [154] Data derived from fitting a complex mechanism.""", ) @@ -38875,7 +38875,7 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [149] experiments and limited review.""", ) @@ -38890,7 +38890,7 @@ Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Knyazev et al. [147]""", ) @@ -38905,7 +38905,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -38920,7 +38920,7 @@ Tmin = (560, 'K'), Tmax = (650, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Slagle et al. [155] Data derived from detailed balance/reverse rate.""", ) @@ -38935,7 +38935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38950,7 +38950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38965,7 +38965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38980,7 +38980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38995,7 +38995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -39010,7 +39010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -39025,7 +39025,7 @@ Tmin = (573, 'K'), Tmax = (595, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Scherzer et al. [156] Data derived from fitting a complex mechanism.""", ) @@ -39040,7 +39040,7 @@ Tmin = (350, 'K'), Tmax = (1200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [157]""", ) @@ -39055,7 +39055,7 @@ Tmin = (996, 'K'), Tmax = (1180, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Tsang [158] Data is estimated.""", ) @@ -39070,7 +39070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 18.""", ) @@ -39085,7 +39085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 18.""", ) @@ -39100,7 +39100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw)""", ) @@ -39115,7 +39115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition.""", ) @@ -39130,7 +39130,7 @@ Tmin = (333, 'K'), Tmax = (363, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Knoll et al. [160] Data derived from fitting a complex mechanism.""", ) @@ -39145,7 +39145,7 @@ Tmin = (413, 'K'), Tmax = (563, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Knoll et al. [161]""", ) @@ -39160,7 +39160,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review.""", ) @@ -39175,7 +39175,7 @@ Tmin = (370, 'K'), Tmax = (478, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""E.W. Diau and M.C. Lin [162] RRK(M) extrapolation.""", ) @@ -39190,7 +39190,7 @@ Tmin = (373, 'K'), Tmax = (473, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Kerr et al. [163] literature review.""", ) @@ -39205,7 +39205,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -39220,7 +39220,7 @@ Tmin = (363, 'K'), Tmax = (577, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Kerr et al. [163] literature review.""", ) @@ -39235,7 +39235,7 @@ Tmin = (373, 'K'), Tmax = (493, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Dominguez et al. [164] Data derived from fitting a complex mechanism.""", ) @@ -39250,7 +39250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Weissman et al. [121] Transition state theory.""", ) @@ -39265,7 +39265,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165] Ab initio.""", ) @@ -39280,7 +39280,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165] Ab initio.""", ) @@ -39295,7 +39295,7 @@ Tmin = (298, 'K'), Tmax = (1100, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", ) @@ -39310,7 +39310,7 @@ Tmin = (250, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Miller et al. [166] Transition state theory.""", ) @@ -39325,7 +39325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST)""", ) @@ -39333,14 +39333,14 @@ index = 3055, label = "Cds-HH_Cds-HH;CdsJ=Cdd", kinetics = ArrheniusEP( - A = (1.04E+00, 'cm^3/(mol*s)'), + A = (1.04, 'cm^3/(mol*s)'), n = 3.05, alpha = 0, E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", ) @@ -39348,32 +39348,17 @@ index = 3056, label = "Ct-H_Ct-H;CdsJ=Cdd", kinetics = ArrheniusEP( - A = (1.70E+05, 'cm^3/(mol*s)'), + A = (170000, 'cm^3/(mol*s)'), n = 1.64, alpha = 0, E0 = (13.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", ) -entry( - index = 3134, - label = "Ca_Cds-HH;CdsJ=Cdd", - kinetics = ArrheniusEP( - A = (1.04E+00, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A.G. Vandeputte estimate. Equal to Cds-HH_Cds-HH;CdsJ=Cdd""", -) - entry( index = 3056, label = "CO-NdH_O;OJ-O2s", @@ -39385,7 +39370,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39399,7 +39384,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39413,7 +39398,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39427,7 +39412,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39441,7 +39426,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39456,7 +39441,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39471,7 +39456,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39486,7 +39471,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39501,7 +39486,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ss, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39516,7 +39501,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39531,7 +39516,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39546,7 +39531,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39561,7 +39546,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39569,20 +39554,21 @@ index = 3069, label = "Cds-HH_Cds-CsH;OJ_pri", kinetics = ArrheniusEP( - A = (3.2E+5, 'cm^3/(mol*s)'), + A = (320000, 'cm^3/(mol*s)'), n = 2.03, alpha = 0, E0 = (-3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = "propene+OH rate coefficient", - longDesc = """ + rank = 5, + shortDesc = u"""propene+OH rate coefficient""", + longDesc = +u""" Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. The thermochemistry for the species is obtained from Mike's n-butanol paper dx.doi.org/10.1016/j.combustflame.2010.06.002 -Original rate is too high (~ factor of 10) replaced with propene+OH rate coefficient - """, +Original rate is too high (~ factor of 10) replaced with propene+OH rate coefficient +""", ) entry( @@ -39596,7 +39582,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39610,7 +39596,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39624,7 +39610,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39638,7 +39624,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39652,7 +39638,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39666,7 +39652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CCSD(T)-F12a/vtz-f12 1DHR""", ) @@ -39681,7 +39667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1DHR""", ) @@ -39696,7 +39682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1dHR""", ) @@ -39711,7 +39697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""based on 2523""", ) @@ -39726,7 +39712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39741,7 +39727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39756,7 +39742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39771,7 +39757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", ) @@ -39786,7 +39772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", ) @@ -39801,7 +39787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39816,7 +39802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39831,7 +39817,7 @@ Tmin = (300, 'K'), Tmax = (700, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39846,7 +39832,7 @@ Tmin = (701, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39861,7 +39847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39876,7 +39862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39891,7 +39877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39906,7 +39892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39921,7 +39907,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39936,7 +39922,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39951,7 +39937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -39966,7 +39952,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-F12 1dhr""", ) @@ -39981,7 +39967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -39996,7 +39982,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC calc CBS-QB3, HO approx""", ) @@ -40011,7 +39997,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3, 1dhr""", ) @@ -40026,7 +40012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40041,7 +40027,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3, 1dhr""", ) @@ -40056,7 +40042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40071,7 +40057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40086,7 +40072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40101,7 +40087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40116,7 +40102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40131,7 +40117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40146,7 +40132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40161,7 +40147,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/cc-pVTZ""", ) @@ -40176,7 +40162,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/cc-pVTZ""", ) @@ -40191,7 +40177,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""same as 3108""", ) @@ -40206,7 +40192,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", ) @@ -40221,7 +40207,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", ) @@ -40236,7 +40222,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", ) @@ -40251,10 +40237,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3119, + label = "CO-HH_O;HJ", + kinetics = ArrheniusEP( + A = (6.31e+07, 'cm^3/(mol*s)'), + n = 1.8, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3120, label = "Cds-OsH_Cds-CsH;HJ", @@ -40266,10 +40271,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3120, + label = "CO-CsH_O;HJ", + kinetics = ArrheniusEP( + A = (8.76e+06, 'cm^3/(mol*s)'), + n = 1.99, + alpha = 0, + E0 = (5.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3121, label = "Cds-HH_Cds-CsH;HJ", @@ -40281,11 +40305,31 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM calc CBS-QB3 1dhr""", - longDesc = """ - Update: changed rank to 5. A.G. Vandeputte. GA estimate is probably better. -""" + longDesc = +u""" +Update: changed rank to 5. A.G. Vandeputte. GA estimate is probably better. +""", +) + +entry( + index = 3121, + label = "CO-CsH_O;HJ", + kinetics = ArrheniusEP( + A = (792000, 'cm^3/(mol*s)'), + n = 2.4, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", ) entry( @@ -40299,10 +40343,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3122, + label = "CO-CdH_O;HJ", + kinetics = ArrheniusEP( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 2.16, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3123, label = "Cds-CsH_Cds-OsH;HJ", @@ -40314,10 +40377,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3123, + label = "CO-CdCs_O;HJ", + kinetics = ArrheniusEP( + A = (3.97e+07, 'cm^3/(mol*s)'), + n = 1.88, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3124, label = "Cds-HH_Cds-OsH;CsJ-HHH", @@ -40329,10 +40411,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3124, + label = "CO-CtH_O;HJ", + kinetics = ArrheniusEP( + A = (2.99e+06, 'cm^3/(mol*s)'), + n = 2.12, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3125, label = "Od_CO;HJ", @@ -40344,10 +40445,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM calc CBS-QB3 1dhr, gave parent same value as one of the children""", ) +entry( + index = 3125, + label = "CO-CtCs_O;HJ", + kinetics = ArrheniusEP( + A = (1.59e+07, 'cm^3/(mol*s)'), + n = 1.84, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3126, label = "Od_CO-CsH;HJ", @@ -40359,10 +40479,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3126, + label = "Od_CO-HH;HJ", + kinetics = ArrheniusEP( + A = (2330, 'cm^3/(mol*s)'), + n = 3.17, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3127, label = "Cds-HH_Cds-HH;CsJ-OsHH", @@ -40374,10 +40513,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3127, + label = "Od_CO-CsH;HJ", + kinetics = ArrheniusEP( + A = (1460, 'cm^3/(mol*s)'), + n = 3.14, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3128, label = "Cds-Cs\O2s/H_Cds-HH;HJ", @@ -40389,10 +40547,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3128, + label = "Od_CO-CsCs;HJ", + kinetics = ArrheniusEP( + A = (32300, 'cm^3/(mol*s)'), + n = 2.98, + alpha = 0, + E0 = (7.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3129, label = "CO-HH_O;CsJ-CsHH", @@ -40404,10 +40581,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3129, + label = "Od_CO-CdH;HJ", + kinetics = ArrheniusEP( + A = (373000, 'cm^3/(mol*s)'), + n = 2.53, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3130, label = "CO-CsH_O;HJ", @@ -40419,10 +40615,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3130, + label = "Od_CO-CdCs;HJ", + kinetics = ArrheniusEP( + A = (6.39e+06, 'cm^3/(mol*s)'), + n = 2.09, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3131, label = "CO-HH_O;HJ", @@ -40434,10 +40649,163 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""High-P Limit from EFRC Mechanism""", ) +entry( + index = 3131, + label = "Od_CO-CtH;HJ", + kinetics = ArrheniusEP( + A = (1.07e+06, 'cm^3/(mol*s)'), + n = 2.43, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + +entry( + index = 3132, + label = "Od_CO-CtCs;HJ", + kinetics = ArrheniusEP( + A = (1.83e+07, 'cm^3/(mol*s)'), + n = 1.99, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + +entry( + index = 3133, + label = "Cds-HH_Cds-HH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (675, 'cm^3/(mol*s)', '*|/', 2), + n = 2.7, + alpha = 0, + E0 = (47279.2, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + ethene <=> pent-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 3134, + label = "Cds-HH_Cds-CsH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (780, 'cm^3/(mol*s)', '*|/', 2), + n = 2.53, + alpha = 0, + E0 = (46024, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + propene = hex-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 3134, + label = "Ca_Cds-HH;CdsJ=Cdd", + kinetics = ArrheniusEP( + A = (1.04, 'cm^3/(mol*s)'), + n = 3.05, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A.G. Vandeputte estimate. Equal to Cds-HH_Cds-HH;CdsJ=Cdd""", +) + +entry( + index = 3135, + label = "Cds-CsH_Cds-HH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (34.3, 'cm^3/(mol*s)', '*|/', 2), + n = 2.84, + alpha = 0, + E0 = (51044.8, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + propene = 4-methylpent-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 3136, + label = "Cds-CsH_Cds-CsH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (119, 'cm^3/(mol*s)', '*|/', 2), + n = 2.7, + alpha = 0, + E0 = (46860.8, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + 2-butene = 4-methylhex-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + entry( index = 3200, label = "N3t_N3t;CH2_triplet", @@ -40610,368 +40978,3 @@ """, ) -entry( - index = 3119, - label = "CO-HH_O;HJ", - kinetics = ArrheniusEP( - A = (6.31E+07, 'cm^3/(mol*s)'), - n = 1.80, - alpha = 0, - E0 = (4.0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3120, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (8.76E+06, 'cm^3/(mol*s)'), - n = 1.99, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3121, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (7.92E+05, 'cm^3/(mol*s)'), - n = 2.40, - alpha = 0, - E0 = (8.0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3122, - label = "CO-CdH_O;HJ", - kinetics = ArrheniusEP( - A = (7.50E+06, 'cm^3/(mol*s)'), - n = 2.16, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3123, - label = "CO-CdCs_O;HJ", - kinetics = ArrheniusEP( - A = (3.97E+07, 'cm^3/(mol*s)'), - n = 1.88, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3124, - label = "CO-CtH_O;HJ", - kinetics = ArrheniusEP( - A = (2.99E+06, 'cm^3/(mol*s)'), - n = 2.12, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3125, - label = "CO-CtCs_O;HJ", - kinetics = ArrheniusEP( - A = (1.59E+07, 'cm^3/(mol*s)'), - n = 1.84, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3126, - label = "Od_CO-HH;HJ", - kinetics = ArrheniusEP( - A = (2.33E+03, 'cm^3/(mol*s)'), - n = 3.17, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3127, - label = "Od_CO-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.46E+03, 'cm^3/(mol*s)'), - n = 3.14 , - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3128, - label = "Od_CO-CsCs;HJ", - kinetics = ArrheniusEP( - A = (3.23E+04, 'cm^3/(mol*s)'), - n = 2.98 , - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3129, - label = "Od_CO-CdH;HJ", - kinetics = ArrheniusEP( - A = (3.73E+05, 'cm^3/(mol*s)'), - n = 2.53 , - alpha = 0, - E0 = (5.0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3130, - label = "Od_CO-CdCs;HJ", - kinetics = ArrheniusEP( - A = (6.39E+06, 'cm^3/(mol*s)'), - n = 2.09 , - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3131, - label = "Od_CO-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.07E+06, 'cm^3/(mol*s)'), - n = 2.43 , - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3132, - label = "Od_CO-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.83E+07, 'cm^3/(mol*s)'), - n = 1.99 , - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3133, - label = "Cds-HH_Cds-HH;CsJ-CdHH", - kinetics = Arrhenius( - A = (6.75E+02, 'cm^3/(mol*s)', '*|/', 2), - n = 2.700, - Ea = (11.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + ethene <=> pent-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) - -entry( - index = 3134, - label = "Cds-HH_Cds-CsH;CsJ-CdHH", - kinetics = Arrhenius( - A = (7.80E+02, 'cm^3/(mol*s)', '*|/', 2), - n = 2.530, - Ea = (11.0, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + propene = hex-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) - -entry( - index = 3135, - label = "Cds-CsH_Cds-HH;CsJ-CdHH", - kinetics = Arrhenius( - A = (3.43E+01, 'cm^3/(mol*s)', '*|/', 2), - n = 2.840, - Ea = (12.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + propene = 4-methylpent-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) - -entry( - index = 3136, - label = "Cds-CsH_Cds-CsH;CsJ-CdHH", - kinetics = Arrhenius( - A = (1.19E+02, 'cm^3/(mol*s)', '*|/', 2), - n = 2.700, - Ea = (11.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + 2-butene = 4-methylhex-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index f3065f84c1..fea39b0d35 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -1,187 +1,16 @@ -C2H3O3 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -C6H9-3 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *1 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 *2 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C6H9-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -methylpentenyl -multiplicity 2 -1 C u0 p0 c0 {4,D} {7,S} {8,S} -2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,D} {5,S} {9,S} -5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C6H9-5 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 *2 C u1 p0 c0 {2,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C6H9-4 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} - -C6H6-4 -1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *1 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *2 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -C6H6-5 -1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -CH3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} +C2H2O-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} -C6H6-2 -1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 *2 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H6-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 *2 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -C9H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,D} {7,S} {13,S} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 C u0 p0 c0 {3,D} {5,S} {14,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +C2H2O-3 +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} C7H10 1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} @@ -246,256 +75,105 @@ multiplicity 2 19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {7,S} -C4H9 +C10H9-33 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {7,B} {13,S} +3 C u0 p0 c0 {1,B} {5,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {2,B} {6,B} {11,S} +8 *3 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *2 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -H +C10H9-32 multiplicity 2 -1 *3 H u1 p0 c0 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *1 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-9 +C10H9-31 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {17,S} -6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} -7 C u0 p0 c0 {3,S} {5,D} {16,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {10,D} {20,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {16,S} -7 C u0 p0 c0 {3,S} {9,D} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {7,D} {21,S} -10 C u0 p0 c0 {6,D} {8,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -pent1en5yl -multiplicity 2 -1 C u0 p0 c0 {3,D} {6,S} {7,S} -2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C10H11-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {9,D} {15,S} -5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} -6 C u0 p0 c0 {2,S} {10,D} {18,S} -7 C u0 p0 c0 {3,S} {8,D} {16,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {4,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {17,S} -6 C u0 p0 c0 {2,S} {10,D} {18,S} -7 C u0 p0 c0 {3,S} {8,D} {15,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-5 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {4,D} {9,S} {18,S} -8 C u0 p0 c0 {5,D} {6,S} {17,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {4,D} {9,S} {19,S} -8 C u0 p0 c0 {5,D} {6,S} {17,S} -9 C u0 p0 c0 {7,S} {10,D} {18,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-7 +C10H9-30 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *2 C u1 p0 c0 {2,S} {8,S} {18,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {4,D} {6,S} {21,S} -9 C u0 p0 c0 {7,D} {10,S} {19,S} -10 C u0 p0 c0 {5,D} {9,S} {20,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u1 p0 c0 {3,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {8,S} - -C10H11-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 *2 C u1 p0 c0 {1,S} {10,S} {17,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {4,D} {9,S} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {20,S} -9 C u0 p0 c0 {6,D} {7,S} {19,S} -10 C u0 p0 c0 {5,S} {8,D} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H9-3 +C4H5-10 multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {4,S} {6,S} -3 C u0 p0 c0 {2,D} {7,S} {8,S} -4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {2,S} {5,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {3,S} {10,D} {17,S} -9 C u0 p0 c0 {7,D} {10,S} {18,S} -10 C u0 p0 c0 {8,D} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} hex1en5yl multiplicity 2 @@ -517,133 +195,29 @@ multiplicity 2 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -C10H8-2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {10,D} {14,S} -7 *2 C u0 p0 c0 {3,D} {8,S} {15,S} -8 C u0 p0 c0 {4,D} {7,S} {16,S} -9 C u0 p0 c0 {5,D} {10,S} {17,S} -10 C u0 p0 c0 {6,D} {9,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - -C10H8-3 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {10,D} {14,S} -7 *1 C u0 p0 c0 {3,D} {8,S} {15,S} -8 C u0 p0 c0 {4,D} {7,S} {16,S} -9 C u0 p0 c0 {5,D} {10,S} {17,S} -10 C u0 p0 c0 {6,D} {9,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - -C10H8-4 -1 *1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {6,B} -3 C u0 p0 c0 {1,B} {7,B} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {14,S} -5 *2 C u0 p0 c0 {1,B} {9,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {11,S} -8 C u0 p0 c0 {4,B} {7,B} {12,S} -9 C u0 p0 c0 {5,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - -C6H11 +C10H11-18 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *1 C u0 p0 c0 {1,S} {6,D} {16,S} -6 *2 C u1 p0 c0 {5,D} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {2,S} {4,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {7,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {6,S} - -C2H2O -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -C3H4 -1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 *1 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C7H8-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {1,S} {6,D} {10,S} -4 *1 C u0 p0 c0 {1,S} {7,D} {11,S} -5 C u0 p0 c0 {2,D} {6,S} {12,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 *2 C u0 p0 c0 {4,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} propene_2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -667,22 +241,43 @@ propene_1 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -C7H8-4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {1,S} {6,D} {10,S} -4 C u0 p0 c0 {1,S} {7,D} {11,S} -5 *1 C u0 p0 c0 {2,D} {6,S} {12,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 C u0 p0 c0 {4,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +C2H3O-3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} + +C2H3O-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C10H8-15 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} C5H6-2 1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} @@ -697,21 +292,29 @@ C5H6-2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -C6H7-3 +C10H11-13 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,D} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,D} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} C5H5-2 multiplicity 2 @@ -743,53 +346,59 @@ C7H8-3 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -C6H7-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {11,S} -5 C u0 p0 c0 {3,S} {6,D} {12,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} +C7H8-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *2 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} - -C9H8-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {15,S} -6 C u0 p0 c0 {2,D} {8,S} {16,S} -7 C u0 p0 c0 {3,D} {9,S} {14,S} -8 *2 C u0 p0 c0 {4,D} {6,S} {17,S} -9 C u0 p0 c0 {5,D} {7,S} {13,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} -C7H8-7 -1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {6,S} {7,D} -3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 *2 C u0 p0 c0 {2,S} {3,D} {12,S} -6 C u0 p0 c0 {2,S} {4,D} {13,S} -7 C u0 p0 c0 {2,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +C10H11-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H8-7 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} @@ -829,68 +438,45 @@ C7H8-5 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -C4H7O2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *2 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} +C7H8-4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 *1 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -C10H11-11 +C10H11-15 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {10,D} {21,S} -10 C u0 p0 c0 {8,S} {9,D} {20,S} +1 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,B} {5,B} {6,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {10,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {21,S} +8 C u0 p0 c0 {4,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {5,B} {9,B} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C10H11-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {17,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {4,D} {5,S} {21,S} -8 C u0 p0 c0 {4,S} {10,D} {20,S} -9 C u0 p0 c0 {6,D} {10,S} {19,S} -10 C u0 p0 c0 {8,D} {9,S} {18,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {7,S} C7H8-9 @@ -927,76 +513,20 @@ C7H8-8 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {5,S} -C6H7-5 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *2 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C10H11-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} -6 C u0 p0 c0 {2,S} {7,D} {16,S} -7 C u0 p0 c0 {3,S} {6,D} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {10,D} {21,S} -10 C u0 p0 c0 {8,S} {9,D} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C6H7-7 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *2 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {3,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C6H7-6 +C6H7-4 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} 7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} C7H10-2 @@ -1018,284 +548,182 @@ C7H10-2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -C7H11-4 +C10H11-17 multiplicity 2 -1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {2,S} {6,D} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C6H9 +C10H11-16 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {9,S} -4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} -5 C u0 p0 c0 {2,D} {12,S} {13,S} -6 C u0 p0 c0 {3,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H8 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,S} {6,D} -4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *1 C u0 p0 c0 {3,S} {4,D} {12,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C7H6 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,D} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 C u0 p0 c0 {7,D} {12,S} {13,S} -7 *1 C u0 p0 c0 {1,D} {6,D} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C7H7 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {12,S} -5 C u0 p0 c0 {3,D} {4,S} {13,S} -6 *1 C u0 p0 c0 {1,S} {7,D} {11,S} -7 *2 C u1 p0 c0 {6,D} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} - -C10H11-12 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {7,D} {8,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -7 C u0 p0 c0 {4,D} {6,S} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} 9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C7H9-7 +C8H7-3 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *3 C u0 p0 c0 {1,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {1,S} {6,D} {10,S} -4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -5 C u0 p0 c0 {2,D} {6,S} {12,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 *1 C u0 p0 c0 {4,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *2 C u1 p0 c0 {7,D} {15,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} -C7H9 +C8H7-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *3 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} -C6H7 +hept1en5yl multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {3,D} -5 C u0 p0 c0 {1,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H6 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {7,S} -5 C u0 p0 c0 {3,D} {4,S} {9,S} -6 *1 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} +C8H8-2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} -C10H10-9 -1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -3 *1 C u0 p0 c0 {1,S} {4,B} {7,B} -4 C u0 p0 c0 {2,S} {3,B} {8,B} -5 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {2,S} {5,D} {16,S} -7 *2 C u0 p0 c0 {3,B} {10,B} {17,S} -8 C u0 p0 c0 {4,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {19,S} -10 C u0 p0 c0 {7,B} {9,B} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +C8H8-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {14,S} +8 C u0 p0 c0 {6,D} {7,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -C3H5O +C12H19-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C7H9-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {14,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C6H8-2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *1 C u0 p0 c0 {4,D} {5,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} +3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {4,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +8 *2 C u0 p0 c0 {1,S} {10,D} {27,S} +9 C u0 p0 c0 {1,S} {11,D} {28,S} +10 C u0 p0 c0 {8,D} {12,S} {30,S} +11 C u0 p0 c0 {9,D} {12,S} {31,S} +12 C u1 p0 c0 {10,S} {11,S} {29,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} allyl multiplicity 2 @@ -1308,92 +736,43 @@ multiplicity 2 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -C3H4-3 -1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H4-2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,T} -3 *1 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -C3H4-4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,T} -3 *2 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -C7H13_2 +C7H9-18 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {13,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S} +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C5H7-2 +C7H9-19 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} - -C10H9-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 C u0 p0 c0 {2,D} {10,S} {17,S} -7 C u0 p0 c0 {3,D} {9,S} {14,S} -8 C u0 p0 c0 {4,S} {10,D} {18,S} -9 C u0 p0 c0 {5,D} {7,S} {15,S} -10 C u0 p0 c0 {6,S} {8,D} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} C10H11 multiplicity 2 @@ -1441,44 +820,6 @@ C10H10 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -C6H7-2 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,T} -5 *2 C u1 p0 c0 {3,D} {12,S} -6 C u0 p0 c0 {4,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C10H9-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,S} {8,D} {14,S} -6 C u0 p0 c0 {3,S} {9,D} {15,S} -7 C u0 p0 c0 {3,S} {10,D} {16,S} -8 C u0 p0 c0 {4,S} {5,D} {17,S} -9 C u0 p0 c0 {6,D} {10,S} {18,S} -10 C u0 p0 c0 {7,D} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - C10H10-4 1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} 2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} @@ -1611,68 +952,39 @@ C10H10-3 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {9,S} -C7H8-12 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *1 C u0 p0 c0 {2,D} {3,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {11,S} -7 C u0 p0 c0 {3,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +C10H10-8 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} -C7H8-11 -1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {6,D} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 *1 C u0 p0 c0 {1,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {14,S} {15,S} -7 C u0 p0 c0 {3,D} {12,S} {13,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H8-10 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {7,D} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {12,S} -7 C u0 p0 c0 {2,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C10H10-8 +C10H10-9 1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *2 C u0 p0 c0 {3,D} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {7,D} {15,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {4,S} {5,D} {17,S} -8 C u0 p0 c0 {4,S} {10,D} {18,S} -9 C u0 p0 c0 {6,D} {10,S} {19,S} -10 C u0 p0 c0 {8,D} {9,S} {20,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {2,S} {3,B} {8,B} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {2,S} {5,D} {16,S} +7 *2 C u0 p0 c0 {3,B} {10,B} {17,S} +8 C u0 p0 c0 {4,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} @@ -1684,289 +996,371 @@ C10H10-8 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -hept1en5yl +C10H11-20 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} -5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C10H11-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {4,B} {6,B} {17,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {10,D} {12,S} +4 C u0 p0 c0 {2,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {7,B} {17,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {4,B} {6,B} {15,S} +9 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C7H9-14 +CH2CH2NH2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +C9H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,D} {5,S} {14,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} -C7H9-15 +C9H9 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {16,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {15,S} +8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} -C7H9-16 +C8H7 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -C7H9-17 +NH2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C7H9-10 +C9H11-10 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {6,S} {14,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {2,S} {7,S} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {18,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C7H9-11 +C9H11-11 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {12,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -C7H9-12 +C9H11-12 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,S} {7,D} {14,S} -7 C u0 p0 c0 {5,S} {6,D} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} -C7H9-13 +C9H11-13 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *3 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {3,S} {4,D} {14,S} -7 C u0 p0 c0 {5,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} -C7H9-18 +C9H11-14 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {6,S} {7,D} {18,S} +9 C u0 p0 c0 {3,D} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *2 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C7H9-19 +C9H9-17 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {7,D} {8,S} -4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {11,S} {12,S} -6 C u0 p0 c0 {1,D} {15,S} {16,S} -7 C u0 p0 c0 {3,D} {13,S} {14,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C6H7-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {12,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C10H11-13 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 *2 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} -C10H9 +C9H9-14 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,S} {9,D} {14,S} -6 C u0 p0 c0 {2,S} {10,D} {15,S} -7 C u0 p0 c0 {3,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 C u0 p0 c0 {5,D} {10,S} {18,S} -10 C u0 p0 c0 {6,D} {9,S} {19,S} +1 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} @@ -1974,569 +1368,387 @@ multiplicity 2 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} -C10H8 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {10,D} {14,S} -7 C u0 p0 c0 {3,D} {8,S} {15,S} -8 C u0 p0 c0 {4,D} {7,S} {16,S} -9 C u0 p0 c0 {5,D} {10,S} {17,S} -10 C u0 p0 c0 {6,D} {9,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +C9H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {8,S} -C7H9-21 +C9H9-12 multiplicity 2 -1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {3,S} {4,S} {5,D} -3 C u0 p0 c0 {2,S} {6,D} {11,S} -4 *1 C u0 p0 c0 {2,S} {7,D} {12,S} -5 C u0 p0 c0 {2,D} {15,S} {16,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 *2 C u1 p0 c0 {1,S} {4,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C7H9-20 +C9H9-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {6,D} -4 C u0 p0 c0 {3,S} {5,S} {7,D} -5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {4,D} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 *1 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H9-22 +C9H9-10 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,S} {7,D} -5 C u0 p0 c0 {3,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {8,S} -C5H5 +C9H9-11 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C5H6 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *1 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C5H7 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *1 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *2 C u1 p0 c0 {3,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C4H5 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -butene2 -1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {8,S} -C4H7 +C9H9-18 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} -C7H9-6 +C9H9-19 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {14,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} - -C7H11-5 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {15,S} {16,S} -6 C u0 p0 c0 {7,D} {17,S} {18,S} -7 *2 C u1 p0 c0 {2,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} -C7H9-4 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} +C7H8-27 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 *1 C u0 p0 c0 {4,B} {6,B} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C7H9-5 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +C7H8-29 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *2 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C7H9-2 +CH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C7H9-3 +C10H11-9 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 C u0 p0 c0 {1,S} {7,D} {12,S} -5 *2 C u1 p0 c0 {2,S} {6,S} {13,S} -6 C u0 p0 c0 {3,D} {5,S} {14,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} - -C7H11-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {2,S} {3,S} {7,D} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {21,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H11-3 +C10H11-2 multiplicity 2 -1 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 *1 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {17,S} {18,S} -7 *2 C u1 p0 c0 {3,S} {5,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {15,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H7-2 +C10H11-5 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 *1 C u0 p0 c0 {1,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C7H9-9 +C10H11-4 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -butene1_2 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -butene1_1 -1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -CH2CHNH2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,D} {5,S} {6,S} -5 N u0 p1 c0 {4,S} {7,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CH2CH2NH2 +C10H11-7 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 N u0 p1 c0 {4,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,D} {6,S} {21,S} +9 C u0 p0 c0 {7,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} -NH2 +C10H11-6 multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH2NH -1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 N u0 p1 c0 {1,D} {5,S} -5 H u0 p0 c0 {4,S} - -CH2NH2 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 N u0 p1 c0 {1,S} {5,S} {6,S} -5 *3 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} - -C4H9-1 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C8H8 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {9,S} -5 C u0 p0 c0 {2,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {3,B} {6,B} {13,S} -8 *1 C u0 p0 c0 {4,D} {15,S} {16,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C12H17-1 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *1 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} -5 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {7,S} {8,B} {9,B} -7 *2 C u1 p0 c0 {4,S} {6,S} {24,S} -8 C u0 p0 c0 {6,B} {10,B} {25,S} -9 C u0 p0 c0 {6,B} {12,B} {29,S} -10 C u0 p0 c0 {8,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {9,B} {11,B} {28,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {9,S} - -C9H11-1 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {6,D} {7,S} {19,S} +10 C u0 p0 c0 {5,S} {8,D} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} - -C7H7-3 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C2H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C9H11-3 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} C12H18 1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} @@ -2570,506 +1782,767 @@ C12H18 29 H u0 p0 c0 {12,S} 30 H u0 p0 c0 {9,S} -C12H19-1 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {13,S} -2 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} -3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {2,S} {4,S} {20,S} {21,S} -6 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -7 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} -8 *2 C u0 p0 c0 {1,S} {10,D} {27,S} -9 C u0 p0 c0 {1,S} {11,D} {28,S} -10 C u0 p0 c0 {8,D} {12,S} {30,S} -11 C u0 p0 c0 {9,D} {12,S} {31,S} -12 C u1 p0 c0 {10,S} {11,S} {29,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {11,S} +C9H10-7 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {17,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C7H9-23 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u1 p0 c0 {3,S} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +C9H10-6 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {12,S} +4 *1 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 *2 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H9-24 +C4H5-11 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u1 p0 c0 {5,S} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C7H9-25 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {6,D} {7,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {3,D} {4,S} {15,S} -7 C u0 p0 c0 {3,S} {5,D} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +C9H10-9 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 *1 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H9-26 +C10H11-19 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u1 p0 c0 {5,S} {6,S} {14,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {10,B} {21,S} +8 C u0 p0 c0 {4,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C6H7-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 H u0 p0 c0 {1,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C9H10-8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 *1 C u0 p0 c0 {2,S} {4,B} {6,B} +6 *2 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} + +C10H11-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} -C7H8-27 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 *2 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 *1 C u0 p0 c0 {4,B} {6,B} {14,S} +C6H7-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -C7H8-29 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 *2 C u0 p0 c0 {3,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} +C6H7-2 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,T} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -C6H5 +C6H7-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *3 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C9H11 +C10H11-14 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {8,B} {19,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {8,B} {9,B} {17,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 C u0 p0 c0 {6,B} {7,B} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C9H11-2 +C6H7-7 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {7,B} {8,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u0 p0 c0 {5,B} {6,B} {16,S} -9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {7,D} {12,S} {13,S} +7 *1 C u0 p0 c0 {1,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +7 *2 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} + +C7H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *1 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} -C9H11-4 +C4H6-2 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHNH2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C4H2-2 +1 *2 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 *1 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C6H8-6 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-4 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *2 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C6H8-5 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *1 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-3 +1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C4H9-1 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {19,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C9H10 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *2 C u0 p0 c0 {1,S} {9,D} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u0 p0 c0 {3,D} {18,S} {19,S} +C9H9-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 *3 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {8,D} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C9H11-5 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {19,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} +C7H8-13 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -C9H10-2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {5,B} {6,B} -3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {18,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} +C7H8-12 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u0 p0 c0 {2,D} {3,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 C u0 p0 c0 {3,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {9,S} -C9H11-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +C7H8-11 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 C u0 p0 c0 {3,D} {12,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C8H8-2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {9,S} -5 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} -7 C u0 p0 c0 {5,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {4,D} {15,S} {16,S} -9 H u0 p0 c0 {4,S} +C7H8-10 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H8-15 +1 *1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 *2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} -C9H11-7 +C7H8-14 +1 *2 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 *1 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C4H5-9 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C9H10-3 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,D} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 *2 C u0 p0 c0 {2,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +C4H5-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C2H3O +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,D} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +C4H5-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C9H11-8 +C4H5-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -C9H10-4 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *1 C u0 p0 c0 {1,S} {9,D} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 *2 C u0 p0 c0 {3,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -C9H11-9 +C4H5-6 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {4,S} {7,D} -6 *2 C u1 p0 c0 {1,S} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {6,S} {9,D} {18,S} -9 C u0 p0 c0 {7,S} {8,D} {19,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} -C9H10-5 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *1 C u0 p0 c0 {2,S} {5,B} {6,B} -5 C u0 p0 c0 {3,S} {4,B} {7,B} -6 *2 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {9,B} {19,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +C10H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,T} +9 *2 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} -C9H11-10 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *2 C u1 p0 c0 {2,S} {7,S} {15,S} -5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {4,S} {8,D} {18,S} -8 C u0 p0 c0 {6,S} {7,D} {17,S} -9 C u0 p0 c0 {5,D} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +C10H6 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 *1 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {1,S} {10,T} +9 *2 C u0 p0 c0 {7,T} {15,S} +10 C u0 p0 c0 {8,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} -C9H10-6 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 C u0 p0 c0 {1,S} {9,D} {12,S} -4 *1 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 *2 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 C u0 p0 c0 {3,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +C10H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} @@ -3077,211 +2550,297 @@ C9H10-6 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H11-11 +C10H8 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C5H5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {18,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} -C9H10-7 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,S} {4,D} {13,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {17,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *1 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} -C9H11-12 +C5H7 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -6 C u0 p0 c0 {2,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {20,S} -8 C u0 p0 c0 {6,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {19,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C9H8-14 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {1,S} {9,T} +9 *2 C u0 p0 c0 {8,T} {17,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} -C8H8-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {3,S} {8,D} {16,S} -7 C u0 p0 c0 {5,D} {8,S} {14,S} -8 C u0 p0 c0 {6,D} {7,S} {15,S} -9 H u0 p0 c0 {1,S} +C9H8-11 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 *1 C u0 p0 c0 {7,D} {8,D} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} -C9H11-13 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {2,S} {7,D} -6 *2 C u1 p0 c0 {2,S} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {6,S} {9,D} {18,S} -9 C u0 p0 c0 {7,S} {8,D} {19,S} +C9H8-10 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *1 C u0 p0 c0 {9,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C9H8-13 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {1,S} {9,T} +9 *1 C u0 p0 c0 {8,T} {17,S} 10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} -C9H10-8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 *1 C u0 p0 c0 {2,S} {4,B} {6,B} -6 *2 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {4,B} {9,B} {19,S} -8 C u0 p0 c0 {6,B} {9,B} {16,S} -9 C u0 p0 c0 {7,B} {8,B} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +C9H8-12 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} -C9H11-14 +CH2NH2 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {8,S} {16,S} -7 C u0 p0 c0 {5,S} {8,D} {17,S} -8 C u0 p0 c0 {6,S} {7,D} {18,S} -9 C u0 p0 c0 {3,D} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {1,S} {5,S} {6,S} +5 *3 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} -C9H10-9 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {9,D} -3 *1 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {13,S} -5 *2 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 C u0 p0 c0 {2,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C5H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CH2NH +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {1,D} {5,S} +5 H u0 p0 c0 {4,S} + +C4H3-2 +multiplicity 2 +1 C u0 p0 c0 {3,T} {5,S} +2 *2 C u1 p0 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} + +C6H9-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C4H6 -1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C6H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C6H9-6 +C6H9-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {4,S} {9,S} -3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {13,S} 5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {12,S} {13,S} +6 *2 C u1 p0 c0 {2,S} {4,D} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +methylpentenyl +multiplicity 2 +1 C u0 p0 c0 {4,D} {7,S} {8,S} +2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + C6H9-7 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} @@ -3300,145 +2859,389 @@ multiplicity 2 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -C6H8-3 -1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {7,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 C u0 p0 c0 {4,D} {13,S} {14,S} -7 H u0 p0 c0 {3,S} +C6H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H6-4 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *2 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-5 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 *2 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C3H5O-6 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-7 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5O-4 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {5,S} +2 *2 C u1 p0 c0 {3,D} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-5 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {6,S} +2 *2 C u1 p0 c0 {3,D} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-2 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {4,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C6H9-8 +C3H5O-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 *2 C u1 p0 c0 {1,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 *2 C u1 p0 c0 {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C6H11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *2 C u1 p0 c0 {5,D} {17,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C6H8-4 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *2 C u0 p0 c0 {3,D} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +C3H4 +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C10H8-26 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {5,S} {7,B} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *2 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {8,B} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H9-9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +C10H8-25 +1 *2 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 *1 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {8,D} {13,S} +7 C u0 p0 c0 {2,S} {9,D} {14,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H8-5 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +C10H8-24 +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {12,S} +7 C u0 p0 c0 {2,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {9,S} {14,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H9-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {1,S} +C10H8-23 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {16,S} +7 *2 C u0 p0 c0 {3,B} {8,B} {12,S} +8 C u0 p0 c0 {5,B} {7,B} {13,S} +9 C u0 p0 c0 {4,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C6H8-6 -1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {2,S} {5,D} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +C10H8-22 +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {8,D} {13,S} +7 C u0 p0 c0 {2,S} {9,D} {14,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C10H8-21 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 *1 C u0 p0 c0 {1,D} {7,D} +10 C u0 p0 c0 {2,D} {8,D} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C6H9-11 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} +C10H8-20 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {5,S} {7,B} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *1 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {8,B} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C4H4 -1 *2 C u0 p0 c0 {2,D} {3,S} {5,S} -2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +C4H4-4 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {3,T} {8,S} 5 H u0 p0 c0 {1,S} @@ -3446,69 +3249,35 @@ C4H4 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} -C10H9-5 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {6,B} {17,S} -4 C u0 p0 c0 {2,B} {7,B} {18,S} -5 C u0 p0 c0 {6,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {4,B} {5,B} {15,S} -8 *2 C u1 p0 c0 {1,S} {9,S} {13,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {10,S} +C4H4-5 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C10H9-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {17,S} -8 *2 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +C4H4-6 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C10H8-5 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +C4H4-7 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,D} {4,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} C4H4-2 1 C u0 p0 c0 {2,D} {3,S} {5,S} @@ -3520,28 +3289,6 @@ C4H4-2 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} -C10H9-7 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {8,S} {10,D} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {6,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 C u0 p0 c0 {4,B} {5,B} {13,S} -8 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 *2 C u1 p0 c0 {2,D} {19,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - C4H4-3 1 C u0 p0 c0 {2,D} {3,S} {5,S} 2 C u0 p0 c0 {1,D} {6,S} {7,S} @@ -3552,51 +3299,198 @@ C4H4-3 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} -C10H9-8 +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C4H4-8 +1 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C10H9-24 multiplicity 2 -1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {5,B} {14,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {5,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {4,B} {11,S} -6 C u0 p0 c0 {3,B} {4,B} {12,S} -7 *1 C u0 p0 c0 {1,S} {10,D} {17,S} -8 C u0 p0 c0 {9,D} {10,S} {16,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *2 C u1 p0 c0 {7,D} {8,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} +1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,B} {7,S} +5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {14,S} +7 C u0 p0 c0 {4,S} {5,D} {17,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {10,B} {15,S} +10 C u0 p0 c0 {8,B} {9,B} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C9H8-3 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *1 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C9H8-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,D} {8,S} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 *2 C u0 p0 c0 {4,D} {6,S} {17,S} +9 C u0 p0 c0 {5,D} {7,S} {13,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H8-5 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *1 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} + +C9H8-4 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *2 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} + +C9H8-7 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *1 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C10H9-9 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *2 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} +C9H8-6 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 *1 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} + +C9H8-9 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {1,S} {9,T} +9 *2 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} -C10H8-6 +C9H8-8 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,T} +9 *1 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} + +C10H9-11 +multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {4,S} 2 C u0 p0 c0 {1,B} {5,B} {12,S} 3 C u0 p0 c0 {1,B} {6,B} {13,S} @@ -3604,9 +3498,9 @@ C10H8-6 5 C u0 p0 c0 {2,B} {7,B} {14,S} 6 C u0 p0 c0 {3,B} {7,B} {15,S} 7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {10,T} -10 *2 C u0 p0 c0 {9,T} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 *1 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {8,S} {9,D} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} @@ -3614,7 +3508,8 @@ C10H8-6 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {9,S} C10H9-10 multiplicity 2 @@ -3638,120 +3533,6 @@ multiplicity 2 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} -C10H8-7 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} - -C10H9-11 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {10,S} {17,S} -9 *1 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *2 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 *3 H u0 p0 c0 {9,S} - -C10H8-8 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *2 C u0 p0 c0 {8,S} {10,T} -10 *1 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} - -C4H4-4 -1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 *2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -C10H9-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {6,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 C u0 p0 c0 {4,B} {5,B} {13,S} -8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C10H8-9 -1 *2 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {8,B} {12,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {2,B} {10,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {4,B} {10,B} {16,S} -9 C u0 p0 c0 {5,B} {7,B} {17,S} -10 C u0 p0 c0 {6,B} {8,B} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - C10H9-13 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} @@ -3774,67 +3555,27 @@ multiplicity 2 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} -C10H8-10 -1 *1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 *2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {8,B} {12,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {2,B} {10,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {4,B} {10,B} {16,S} -9 C u0 p0 c0 {5,B} {7,B} {17,S} -10 C u0 p0 c0 {6,B} {8,B} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - -C10H9-14 +C10H9-12 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,S} {9,D} {14,S} -6 C u0 p0 c0 {2,S} {10,D} {15,S} -7 C u0 p0 c0 {3,D} {9,S} {16,S} -8 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {5,D} {7,S} {18,S} -10 C u0 p0 c0 {6,D} {8,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H8-11 -1 C u0 p0 c0 {2,B} {3,B} {9,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,D} {10,S} {16,S} -8 C u0 p0 c0 {7,D} {17,S} {18,S} -9 *1 C u0 p0 c0 {1,S} {10,T} -10 *2 C u0 p0 c0 {7,S} {9,T} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} C10H9-15 multiplicity 2 @@ -3858,25 +3599,49 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} -C10H8-12 -1 C u0 p0 c0 {2,B} {3,B} {9,S} +C10H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {5,D} {7,S} {18,S} +10 C u0 p0 c0 {6,D} {8,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-17 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} 2 C u0 p0 c0 {1,B} {4,B} {11,S} 3 C u0 p0 c0 {1,B} {6,B} {15,S} 4 C u0 p0 c0 {2,B} {5,B} {12,S} 5 C u0 p0 c0 {4,B} {6,B} {13,S} 6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,D} {10,S} {16,S} -8 C u0 p0 c0 {7,D} {17,S} {18,S} -9 *2 C u0 p0 c0 {1,S} {10,T} -10 *1 C u0 p0 c0 {7,S} {9,T} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *1 C u0 p0 c0 {9,S} {10,D} {17,S} +9 *2 C u1 p0 c0 {8,S} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {8,D} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C10H9-16 multiplicity 2 @@ -3900,319 +3665,620 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} -C10H8-13 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {9,D} {16,S} -8 *2 C u0 p0 c0 {10,D} {17,S} {18,S} -9 C u0 p0 c0 {7,D} {10,D} -10 *1 C u0 p0 c0 {8,D} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +C10H9-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C10H9-17 +C10H9-18 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {10,D} {16,S} -8 *1 C u0 p0 c0 {9,S} {10,D} {17,S} -9 *2 C u1 p0 c0 {8,S} {18,S} {19,S} -10 C u0 p0 c0 {7,D} {8,D} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *1 C u0 p0 c0 {4,S} {10,D} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {8,D} {9,D} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 *3 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} -C10H8-14 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *2 C u0 p0 c0 {1,S} {9,D} {16,S} -8 C u0 p0 c0 {10,D} {17,S} {18,S} -9 *1 C u0 p0 c0 {7,D} {10,D} -10 C u0 p0 c0 {8,D} {9,D} +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C3H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C9H10 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C9H11 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {6,B} {7,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} + +C7H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C10H9-18 +C7H9-17 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {4,S} {10,D} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 C u0 p0 c0 {8,D} {9,D} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C10H8-15 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {8,D} {9,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {2,D} {16,S} {17,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {3,S} +C7H9-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C10H9-19 +C7H9-12 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {5,S} -C10H10-10 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {12,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {16,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u0 p0 c0 {9,D} {19,S} {20,S} -11 H u0 p0 c0 {2,S} +C7H9-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} + +C10H10-16 +multiplicity 3 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} 20 H u0 p0 c0 {10,S} -C10H11-15 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,B} {5,B} {6,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {14,S} -4 C u0 p0 c0 {2,B} {8,B} {15,S} -5 C u0 p0 c0 {2,B} {10,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {3,S} {6,D} {21,S} -8 C u0 p0 c0 {4,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {20,S} -10 C u0 p0 c0 {5,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {1,S} +C10H10-14 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 *2 C u0 p0 c0 {2,D} {9,S} {12,S} +6 C u0 p0 c0 {3,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {5,S} {10,D} {11,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} -C9H8-3 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 *1 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} +C10H10-12 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {17,S} +7 *1 C u0 p0 c0 {4,S} {5,D} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {6,B} {9,B} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} + +C10H10-13 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u0 p0 c0 {3,D} {5,S} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} + +C10H10-10 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} -C10H11-16 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {8,S} {9,D} -6 C u0 p0 c0 {1,S} {10,D} {18,S} -7 C u0 p0 c0 {2,S} {8,D} {17,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +C10H10-11 +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {7,B} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {3,B} {4,S} {8,B} +6 *2 C u0 p0 c0 {1,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} -C7H9-27 +C8H7-4 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {5,D} {6,S} {15,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {4,B} {9,S} +6 C u0 p0 c0 {3,B} {4,B} {10,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *2 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C8H5 +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {3,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {2,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 *3 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} + +butene2 +1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} + +C8H6 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u0 p0 c0 {1,S} {8,T} +8 *2 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +C8H8 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 *1 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C9H10-3 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 *2 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H8-13 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +C9H10-2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} -C9H9 +C9H9-8 multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {6,B} {16,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {6,B} {7,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {4,B} {5,B} {15,S} -8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {4,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} + +C9H9-9 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} -C9H9-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {7,B} {8,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u0 p0 c0 {5,B} {6,B} {15,S} -9 *2 C u1 p0 c0 {3,D} {18,S} +C9H10-5 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *2 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} -C9H9-3 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,D} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {6,B} {7,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 C u0 p0 c0 {4,B} {5,B} {12,S} -8 *2 C u1 p0 c0 {2,S} {15,S} {16,S} -9 C u0 p0 c0 {2,D} {17,S} {18,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} +C9H10-4 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 *2 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C9H9-4 multiplicity 2 @@ -4256,25 +4322,6 @@ multiplicity 2 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {9,S} -C9H8-4 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *2 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} - C9H9-6 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} @@ -4296,25 +4343,6 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {8,S} -C9H8-5 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -5 *1 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} - C9H9-7 multiplicity 2 1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} @@ -4336,1714 +4364,2099 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {6,S} -C9H8-6 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 *1 C u0 p0 c0 {1,S} {5,D} {12,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} - -C9H9-8 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {3,B} {9,B} {18,S} -7 C u0 p0 c0 {4,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {6,S} - -C9H8-7 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *1 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} - -C9H9-9 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {6,D} {15,S} -5 C u0 p0 c0 {1,S} {8,D} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {13,S} -7 C u0 p0 c0 {3,S} {9,D} {18,S} -8 C u0 p0 c0 {5,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} - -C9H8-8 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {1,S} {9,T} -9 *1 C u0 p0 c0 {2,S} {8,T} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} - -C9H9-10 +C9H9-2 multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {8,S} - -C9H8-9 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {1,S} {9,T} -9 *2 C u0 p0 c0 {2,S} {8,T} +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {7,B} {8,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {5,B} {6,B} {15,S} +9 *2 C u1 p0 c0 {3,D} {18,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} + +C9H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {6,B} {7,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u0 p0 c0 {4,B} {5,B} {12,S} +8 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +9 C u0 p0 c0 {2,D} {17,S} {18,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C9H9-11 +SO2 +1 *2 S u0 p1 c0 {2,D} {3,D} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +C10H9-28 multiplicity 2 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {2,S} {8,D} -10 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {3,B} {10,B} {17,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {17,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C9H8-10 +C10H9-20 +multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} +2 *3 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} 5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *1 C u0 p0 c0 {9,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {4,B} {5,B} {11,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H9-12 +C10H9-21 multiplicity 2 -1 *1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {17,S} -8 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {7,B} +3 C u0 p0 c0 {2,B} {6,S} {8,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C9H8-11 -1 C u0 p0 c0 {2,B} {3,B} {7,S} +C10H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-23 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {7,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {5,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C12H17-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {4,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C10H9-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-26 +multiplicity 2 +1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} 2 C u0 p0 c0 {1,B} {4,B} {10,S} 3 C u0 p0 c0 {1,B} {5,B} {11,S} 4 C u0 p0 c0 {2,B} {6,B} {12,S} 5 C u0 p0 c0 {3,B} {6,B} {13,S} 6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 *1 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u1 p0 c0 {2,S} {9,D} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C9H9-13 +C10H9-27 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} -7 C u0 p0 c0 {5,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C2H3O3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +NNH +multiplicity 2 +1 *2 N u1 p1 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} + +pent1en5yl +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C10H7-7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 *1 C u0 p0 c0 {2,S} {10,D} {15,S} +9 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *2 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H7-6 +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,S} {6,B} +2 C u0 p0 c0 {3,S} {5,S} {9,D} +3 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 *1 C u0 p0 c0 {7,B} {10,B} {15,S} +9 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *2 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {8,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -C9H8-12 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} +C10H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} 4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {1,B} {9,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {16,S} +9 *1 C u0 p0 c0 {5,B} {10,B} {17,S} +10 *2 C u1 p0 c0 {8,B} {9,B} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {9,S} -C9H9-14 +C10H7-4 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *1 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *2 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} + +C10H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 *1 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *2 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {9,S} + +C10H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,T} +9 *2 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} + +C10H8-8 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} 7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,T} +10 *1 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} -C9H8-13 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {1,S} {9,T} -9 *1 C u0 p0 c0 {8,T} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +C10H8-9 +1 *2 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C9H9-15 -multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +C10H8-2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 *2 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C9H8-14 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {1,S} {9,T} -9 *2 C u0 p0 c0 {8,T} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +C10H8-3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 *1 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C9H9-16 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {1,S} {9,D} {17,S} -9 *2 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +C10H8-4 +1 *1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 *2 C u0 p0 c0 {1,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {11,S} +8 C u0 p0 c0 {4,B} {7,B} {12,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C8H6 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} +C10H8-5 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} 3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *1 C u0 p0 c0 {1,S} {8,T} -8 *2 C u0 p0 c0 {7,T} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} -C9H9-17 +C10H8-6 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {10,T} +10 *2 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +C10H8-7 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +C2H2O +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C9H11-8 multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 *2 C u1 p0 c0 {3,D} {18,S} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C8H6-2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *2 C u0 p0 c0 {1,S} {8,T} -8 *1 C u0 p0 c0 {7,T} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {8,S} +C9H11-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} -C9H9-18 +C9H11-6 multiplicity 2 -1 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {2,S} {8,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C10H10-11 -1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {5,B} {7,B} -4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} -5 C u0 p0 c0 {3,B} {4,S} {8,B} -6 *2 C u0 p0 c0 {1,S} {4,D} {16,S} -7 C u0 p0 c0 {3,B} {9,B} {17,S} -8 C u0 p0 c0 {5,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C9H11-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} -C10H11-17 +C9H11-4 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {8,B} -5 C u0 p0 c0 {2,S} {4,B} {7,B} -6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} -7 C u0 p0 c0 {5,B} {9,B} {18,S} -8 C u0 p0 c0 {4,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {20,S} -10 C u0 p0 c0 {8,B} {9,B} {21,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -C10H10-12 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {7,S} {8,B} -5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} -6 C u0 p0 c0 {3,B} {10,B} {17,S} -7 *1 C u0 p0 c0 {4,S} {5,D} {20,S} -8 C u0 p0 c0 {4,B} {9,B} {16,S} -9 C u0 p0 c0 {8,B} {10,B} {18,S} -10 C u0 p0 c0 {6,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} +C9H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} -C10H11-18 +C9H11-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 C u0 p0 c0 {2,S} {4,B} {8,B} -6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} -7 C u0 p0 c0 {4,B} {10,B} {19,S} -8 C u0 p0 c0 {5,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {20,S} -10 C u0 p0 c0 {7,B} {9,B} {21,S} -11 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -C10H11-19 +C9H11-3 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {8,B} -5 C u0 p0 c0 {2,S} {4,B} {7,B} -6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} -7 C u0 p0 c0 {5,B} {10,B} {21,S} -8 C u0 p0 c0 {4,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {19,S} -10 C u0 p0 c0 {7,B} {9,B} {20,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-1 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C10H8-12 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 *2 C u0 p0 c0 {1,S} {10,T} +10 *1 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} -C10H10-13 -1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 C u0 p0 c0 {4,B} {6,S} {8,B} -6 *2 C u0 p0 c0 {3,D} {5,S} {20,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {10,B} {17,S} -9 C u0 p0 c0 {7,B} {10,B} {18,S} -10 C u0 p0 c0 {8,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +C10H8-13 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {16,S} +8 *2 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {7,D} {10,D} +10 *1 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} -C10H11-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {7,B} -5 C u0 p0 c0 {4,B} {6,S} {8,B} -6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} -7 C u0 p0 c0 {4,B} {9,B} {18,S} -8 C u0 p0 c0 {5,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {20,S} -10 C u0 p0 c0 {8,B} {9,B} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +C10H8-10 +1 *1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 *2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H8-11 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 *1 C u0 p0 c0 {1,S} {10,T} +10 *2 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C10H8-16 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {17,S} +7 *1 C u0 p0 c0 {3,B} {8,B} {12,S} +8 C u0 p0 c0 {5,B} {7,B} {13,S} +9 C u0 p0 c0 {4,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C10H11-21 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {7,B} -5 C u0 p0 c0 {4,B} {6,S} {8,B} -6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} -7 C u0 p0 c0 {4,B} {10,B} {21,S} -8 C u0 p0 c0 {5,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {19,S} -10 C u0 p0 c0 {7,B} {9,B} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +C10H8-17 +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {6,S} {7,B} +3 *1 C u0 p0 c0 {1,S} {4,S} {10,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {1,B} {8,B} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C10H8-14 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 *1 C u0 p0 c0 {7,D} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} -C10H11-22 +C4H7O2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {18,S} -5 C u0 p0 c0 {2,B} {7,B} {19,S} -6 C u0 p0 c0 {7,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {15,S} -8 C u0 p0 c0 {4,B} {6,B} {17,S} -9 C u0 p0 c0 {3,S} {10,D} {14,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *2 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C10H8-18 +1 C u0 p0 c0 {2,B} {3,B} {5,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 *1 C u0 p0 c0 {2,S} {10,T} +10 *2 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C4H6-2 -1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C10H8-19 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,B} {8,B} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,B} {9,B} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {6,B} {8,B} {13,S} +10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C10H11-23 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} -3 C u0 p0 c0 {1,S} {10,D} {12,S} -4 C u0 p0 c0 {2,B} {8,B} {16,S} -5 C u0 p0 c0 {2,B} {7,B} {17,S} -6 C u0 p0 c0 {7,B} {8,B} {14,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {4,B} {6,B} {15,S} -9 *2 C u1 p0 c0 {1,S} {18,S} {19,S} -10 C u0 p0 c0 {3,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} +C7H6-3 +1 C u0 p0 c0 {2,D} {7,D} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {5,D} {12,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 *1 C u0 p0 c0 {3,D} {7,S} {10,S} +6 C u0 p0 c0 {4,D} {7,S} {11,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C7H6-2 +1 *2 C u0 p0 c0 {2,T} {8,S} +2 *1 C u0 p0 c0 {1,T} {6,S} +3 C u0 p0 c0 {4,S} {5,D} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {2,S} {4,D} {7,S} +7 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -C10H11-24 +C7H9-6 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {15,S} -5 C u0 p0 c0 {2,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {17,S} -7 C u0 p0 c0 {5,B} {8,B} {18,S} -8 C u0 p0 c0 {6,B} {7,B} {19,S} -9 C u0 p0 c0 {3,S} {10,D} {14,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {9,S} -15 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -C10H10-14 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {5,D} {13,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {1,B} {7,B} {15,S} -5 *2 C u0 p0 c0 {2,D} {9,S} {12,S} -6 C u0 p0 c0 {3,B} {8,B} {16,S} -7 C u0 p0 c0 {4,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 C u0 p0 c0 {5,S} {10,D} {11,S} -10 C u0 p0 c0 {9,D} {19,S} {20,S} -11 H u0 p0 c0 {9,S} +C6H9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C8H7 +C6H8 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C7H9-7 multiplicity 2 -1 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {5,D} {14,S} {15,S} -8 *3 C u1 p0 c0 {1,B} {6,B} -9 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C10H9-20 +C6H7 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *3 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {11,S} -7 C u0 p0 c0 {1,S} {9,D} {14,S} -8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {7,D} {17,S} {18,S} -10 *2 C u1 p0 c0 {8,D} {19,S} -11 H u0 p0 c0 {6,S} +1 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 *1 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C7H7-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -C10H9-21 +C7H9-9 multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,S} {7,B} -3 C u0 p0 c0 {2,B} {6,S} {8,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {17,S} -10 C u0 p0 c0 {8,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -C10H8-16 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *2 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {17,S} -7 *1 C u0 p0 c0 {3,B} {8,B} {12,S} -8 C u0 p0 c0 {5,B} {7,B} {13,S} -9 C u0 p0 c0 {4,B} {10,B} {16,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} +C3H4-3 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C10H9-22 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {3,S} {4,D} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +C3H4-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *1 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C10H8-17 -1 C u0 p0 c0 {2,B} {3,S} {5,B} -2 C u0 p0 c0 {1,B} {6,S} {7,B} -3 *1 C u0 p0 c0 {1,S} {4,S} {10,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {1,B} {8,B} {12,S} -6 C u0 p0 c0 {2,S} {4,D} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {5,B} {9,B} {14,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +C3H4-4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C10H9-23 +C7H13_2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {7,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {1,S} {9,D} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {5,D} {17,S} {18,S} -10 *2 C u1 p0 c0 {8,D} {19,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {13,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C10H8-18 -1 C u0 p0 c0 {2,B} {3,B} {5,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {7,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {1,S} {8,D} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 C u0 p0 c0 {5,D} {16,S} {17,S} -9 *1 C u0 p0 c0 {2,S} {10,T} -10 *2 C u0 p0 c0 {9,T} {18,S} +C10H6-2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {16,S} +9 *2 C u0 p0 c0 {2,S} {10,T} +10 *1 C u0 p0 c0 {8,S} {9,T} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} - -C10H9-24 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,B} {8,B} -4 C u0 p0 c0 {3,B} {6,B} {7,S} -5 C u0 p0 c0 {2,S} {7,D} {19,S} -6 C u0 p0 c0 {4,B} {9,B} {14,S} -7 C u0 p0 c0 {4,S} {5,D} {17,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {6,B} {10,B} {15,S} -10 C u0 p0 c0 {8,B} {9,B} {16,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {10,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} - -C10H8-19 -1 C u0 p0 c0 {2,B} {3,S} {6,B} -2 C u0 p0 c0 {1,B} {4,B} {5,S} -3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} -4 C u0 p0 c0 {2,B} {8,B} {11,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {1,B} {9,B} {15,S} -7 C u0 p0 c0 {3,S} {5,D} {16,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {6,B} {8,B} {13,S} -10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} - -C10H9-25 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {10,D} -3 C u0 p0 c0 {2,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {3,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 C u0 p0 c0 {2,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} -C10H8-20 -1 C u0 p0 c0 {2,B} {3,S} {6,B} -2 C u0 p0 c0 {1,B} {5,S} {7,B} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *1 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *2 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,B} {8,B} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {14,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 C u0 p0 c0 {3,D} {17,S} {18,S} +C10H6-3 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {16,S} +9 *1 C u0 p0 c0 {2,S} {10,T} +10 *2 C u0 p0 c0 {8,S} {9,T} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} -C10H9-26 -multiplicity 2 -1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 *1 C u0 p0 c0 {1,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {16,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} +N2 +1 *1 N u0 p1 c0 {2,T} +2 *2 N u0 p1 c0 {1,T} + +C10H6-6 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,S} {8,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {3,D} {15,S} {16,S} +9 *1 C u0 p0 c0 {2,S} {10,T} +10 *2 C u0 p0 c0 {3,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H8-21 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,D} -2 C u0 p0 c0 {1,S} {4,S} {10,D} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u0 p0 c0 {9,D} {15,S} {16,S} -8 C u0 p0 c0 {10,D} {17,S} {18,S} -9 *1 C u0 p0 c0 {1,D} {7,D} -10 C u0 p0 c0 {2,D} {8,D} +C10H6-4 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {16,S} +9 *1 C u0 p0 c0 {7,D} {10,D} +10 *2 C u0 p0 c0 {8,D} {9,D} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C10H9-27 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {4,D} {6,S} -3 C u0 p0 c0 {2,S} {5,D} {7,S} -4 C u0 p0 c0 {1,S} {2,D} {12,S} -5 C u0 p0 c0 {1,S} {3,D} {13,S} -6 C u0 p0 c0 {2,S} {8,D} {14,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {6,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} -C10H8-22 -1 C u0 p0 c0 {2,S} {4,D} {6,S} -2 C u0 p0 c0 {1,S} {5,D} {7,S} -3 *1 C u0 p0 c0 {4,S} {5,S} {10,D} -4 C u0 p0 c0 {1,D} {3,S} {11,S} -5 C u0 p0 c0 {2,D} {3,S} {12,S} -6 C u0 p0 c0 {1,S} {8,D} {13,S} -7 C u0 p0 c0 {2,S} {9,D} {14,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +C10H6-5 +1 C u0 p0 c0 {3,D} {4,S} {6,S} +2 C u0 p0 c0 {3,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {14,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 *2 C u0 p0 c0 {3,S} {10,T} +10 *1 C u0 p0 c0 {7,S} {9,T} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {8,S} -C10H9-28 +C10H9-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {15,S} -6 C u0 p0 c0 {3,S} {8,D} {16,S} -7 C u0 p0 c0 {3,B} {10,B} {17,S} -8 C u0 p0 c0 {4,S} {6,D} {14,S} -9 C u0 p0 c0 {5,B} {10,B} {18,S} -10 C u0 p0 c0 {7,B} {9,B} {19,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {6,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {15,S} +8 *2 C u1 p0 c0 {1,S} {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H8-23 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {16,S} -7 *2 C u0 p0 c0 {3,B} {8,B} {12,S} -8 C u0 p0 c0 {5,B} {7,B} {13,S} -9 C u0 p0 c0 {4,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} -C10H9-29 +C10H9-4 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {5,D} {7,S} -4 C u0 p0 c0 {3,S} {6,D} {8,S} -5 C u0 p0 c0 {2,S} {3,D} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {16,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,D} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} 8 C u0 p0 c0 {4,S} {10,D} {18,S} -9 C u0 p0 c0 {7,D} {10,S} {17,S} -10 C u0 p0 c0 {8,D} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} +9 C u0 p0 c0 {5,D} {7,S} {15,S} +10 C u0 p0 c0 {6,S} {8,D} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} -C10H8-24 -1 C u0 p0 c0 {2,S} {4,D} {6,S} -2 C u0 p0 c0 {1,S} {5,D} {7,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {10,D} -4 C u0 p0 c0 {1,D} {3,S} {11,S} -5 C u0 p0 c0 {2,D} {3,S} {13,S} -6 C u0 p0 c0 {1,S} {8,D} {12,S} -7 C u0 p0 c0 {2,S} {9,D} {15,S} -8 C u0 p0 c0 {6,D} {9,S} {14,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} +C10H9-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {8,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {17,S} +8 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C10H9-30 +C10H9-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,B} {6,B} -3 C u0 p0 c0 {1,S} {5,S} {10,D} -4 C u0 p0 c0 {2,B} {5,S} {7,B} -5 C u1 p0 c0 {3,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {16,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 C u0 p0 c0 {3,D} {18,S} {19,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {3,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H8-25 -1 *2 C u0 p0 c0 {2,S} {4,D} {6,S} -2 C u0 p0 c0 {1,S} {5,D} {7,S} -3 C u0 p0 c0 {4,S} {5,S} {10,D} -4 *1 C u0 p0 c0 {1,D} {3,S} {11,S} -5 C u0 p0 c0 {2,D} {3,S} {12,S} -6 C u0 p0 c0 {1,S} {8,D} {13,S} -7 C u0 p0 c0 {2,S} {9,D} {14,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} - -C10H9-31 +C10H9-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {3,S} {10,D} {16,S} +8 C u0 p0 c0 {4,S} {5,D} {17,S} +9 C u0 p0 c0 {6,D} {10,S} {18,S} +10 C u0 p0 c0 {7,D} {9,S} {19,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H8-26 -1 C u0 p0 c0 {2,B} {3,S} {6,B} -2 C u0 p0 c0 {1,B} {5,S} {7,B} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *2 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,B} {8,B} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {14,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 C u0 p0 c0 {3,D} {17,S} {18,S} +C10H9-9 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *2 C u1 p0 c0 {9,D} {19,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} - -C10H10-16 -multiplicity 3 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {5,S} {10,D} -5 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {8,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {17,S} -8 C u0 p0 c0 {6,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {18,S} -10 C u0 p0 c0 {4,D} {19,S} {20,S} -11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {14,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {5,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {4,B} {11,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 *1 C u0 p0 c0 {1,S} {10,D} {17,S} +8 C u0 p0 c0 {9,D} {10,S} {16,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} -C10H9-32 +C3H3-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *1 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -C8H5 +C6H9-11 multiplicity 2 -1 C u0 p0 c0 {3,B} {6,B} {7,S} -2 C u0 p0 c0 {3,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {2,B} {11,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 *3 C u1 p0 c0 {1,B} {5,B} -7 C u0 p0 c0 {1,S} {8,T} -8 C u0 p0 c0 {7,T} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} -C10H7 +C6H9-10 multiplicity 2 -1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {2,S} {10,T} -9 *2 C u1 p0 c0 {7,D} {16,S} -10 C u0 p0 c0 {8,T} {17,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} - -C10H6 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {13,S} -7 *1 C u0 p0 c0 {2,S} {9,T} -8 C u0 p0 c0 {1,S} {10,T} -9 *2 C u0 p0 c0 {7,T} {15,S} -10 C u0 p0 c0 {8,T} {16,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C10H7-2 +HO2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {13,S} -7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {2,S} {10,T} -9 *2 C u1 p0 c0 {7,D} {16,S} -10 C u0 p0 c0 {8,T} {17,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C10H6-2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {9,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {10,S} {16,S} -9 *2 C u0 p0 c0 {2,S} {10,T} -10 *1 C u0 p0 c0 {8,S} {9,T} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} +HOSO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} -C10H7-3 +C7H9-21 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,B} {9,B} {16,S} -9 *1 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *2 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *1 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {4,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C10H6-3 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {9,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {10,S} {16,S} -9 *1 C u0 p0 c0 {2,S} {10,T} -10 *2 C u0 p0 c0 {8,S} {9,T} -11 H u0 p0 c0 {4,S} +C7H9-20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C10H7-4 +C7H9-23 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {2,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *2 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u1 p0 c0 {3,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-25 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {4,S} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-24 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} -17 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} -C10H6-4 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {2,S} {10,D} {16,S} -9 *1 C u0 p0 c0 {7,D} {10,D} -10 *2 C u0 p0 c0 {8,D} {9,D} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +C7H9-27 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} + +C7H9-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} -C10H7-5 +C7H9-29 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {2,B} {10,B} {16,S} -9 *1 C u0 p0 c0 {5,B} {10,B} {17,S} -10 *2 C u1 p0 c0 {8,B} {9,B} +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {11,S} +4 C u0 p0 c0 {5,D} {7,S} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {7,S} -C10H6-5 -1 C u0 p0 c0 {3,D} {4,S} {6,S} -2 C u0 p0 c0 {3,S} {5,S} {8,D} -3 C u0 p0 c0 {1,D} {2,S} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {10,S} {14,S} -8 C u0 p0 c0 {2,D} {15,S} {16,S} -9 *2 C u0 p0 c0 {3,S} {10,T} -10 *1 C u0 p0 c0 {7,S} {9,T} +C7H9-28 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {9,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {7,S} -C10H7-6 +C4H3 multiplicity 2 -1 C u0 p0 c0 {3,B} {4,S} {6,B} -2 C u0 p0 c0 {3,S} {5,S} {9,D} -3 C u0 p0 c0 {1,B} {2,S} {10,B} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {8,B} {14,S} -8 *1 C u0 p0 c0 {7,B} {10,B} {15,S} -9 C u0 p0 c0 {2,D} {16,S} {17,S} -10 *2 C u1 p0 c0 {3,B} {8,B} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *2 C u1 p0 c0 {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} -C10H6-6 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {9,S} -3 C u0 p0 c0 {1,S} {8,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {3,D} {15,S} {16,S} -9 *1 C u0 p0 c0 {2,S} {10,T} -10 *2 C u0 p0 c0 {3,S} {9,T} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} +C4H2 +1 *1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 *2 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} -C10H7-7 +C4H5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 *1 C u0 p0 c0 {2,S} {10,D} {15,S} -9 C u0 p0 c0 {3,D} {16,S} {17,S} -10 *2 C u1 p0 c0 {3,S} {8,D} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -C8H7-2 +C4H6 +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C7H11-4 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {2,B} {5,B} {9,S} -7 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *3 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {2,S} {6,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} -C10H9-33 +C7H11-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {7,B} {13,S} -3 C u0 p0 c0 {1,B} {5,B} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {2,B} {6,B} {11,S} -8 *3 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *2 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C7H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C8H7-3 +C7H9-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {13,S} -7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *2 C u1 p0 c0 {7,D} {15,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C8H7-4 +C7H9-3 multiplicity 2 -1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {5,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {4,B} {9,S} -6 C u0 p0 c0 {3,B} {4,B} {10,S} -7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *2 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C9H9-19 +C7H11-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {3,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {17,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {18,S} +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-3 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} -C3H3-2 +C7H7-4 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *3 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 *2 C u1 p0 c0 {2,D} {8,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {9,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {7,S} +7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C9H9-20 +C7H7-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {11,S} -3 C u0 p0 c0 {1,S} {6,D} {12,S} -4 *3 C u0 p0 c0 {1,S} {9,D} {16,S} -5 C u0 p0 c0 {2,S} {7,D} {13,S} -6 C u0 p0 c0 {3,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 C u0 p0 c0 {4,D} {8,D} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {6,D} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {11,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 *2 C u1 p0 c0 {3,S} {7,S} {12,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -OH -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {7,S} -HNCN +C7H7-3 multiplicity 2 -1 *2 N u0 p1 c0 {2,D} {4,S} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} - -NCOHNH -multiplicity 3 -1 *2 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *3 O u0 p2 c0 {3,S} {6,S} -5 N u1 p1 c0 {3,D} -6 H u0 p0 c0 {4,S} - -N2 -1 *1 N u0 p1 c0 {2,T} -2 *2 N u0 p1 c0 {1,T} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -NNH -multiplicity 2 -1 *2 N u1 p1 c0 {2,D} -2 *1 N u0 p1 c0 {1,D} {3,S} -3 *3 H u0 p0 c0 {2,S} +butene1_2 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -HNO -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} +C8H6-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {8,T} +8 *1 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} -SO2 -1 *2 S u0 p1 c0 {2,D} {3,D} -2 *1 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +butene1_1 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -HOSO -multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {4,S} -2 *2 S u1 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 00c14be47d..fa93fcac0d 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -20,13 +20,14 @@ Tmax = (493, 'K'), ), reference = Article( - authors = ["Garcia Dominguez, J.A.", "Trotman-Dickenson, A.F."], - title = u'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', - journal = "J. Chem. Soc.", - pages = """940-944""", - year = "1962", - url = "http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1", + authors = ["'Garcia Dominguez, J.A.'", "'Trotman-Dickenson, A.F.'"], + title = 'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', + journal = "'J. Chem. Soc.'", + pages = """'940-944'""", + year = "'1962'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1'", ), + rank = 10, longDesc = u""" Dominguez et al. Data derived from fitting to a complex mechanism. @@ -49,14 +50,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "???", - pages = """???-???""", - year = "2011 (accepted)", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'???'", + pages = """'???-???'""", + year = "'2011 (accepted)'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" @@ -77,6 +79,7 @@ T0 = (1, 'K'), ), referenceType = "theory", + rank = 10, shortDesc = u"""nyee TST calculations at CBS-QB3 level with hindered rotors level""", longDesc = u""" @@ -100,13 +103,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -128,13 +132,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -156,13 +161,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -184,13 +190,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -212,13 +219,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -240,13 +248,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -265,7 +274,7 @@ Ea = (0.6, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -283,7 +292,7 @@ Ea = (2.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -301,7 +310,7 @@ Ea = (0.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -319,7 +328,7 @@ Ea = (1.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -332,7 +341,7 @@ label = "C7H9-5 <=> C2H4 + C5H5", degeneracy = 1.0, kinetics = Arrhenius(A=(1.87e+11, 's^-1'), n=0.68, Ea=(13.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -345,7 +354,7 @@ label = "C7H9-6 <=> C6H6 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.06e+11, 's^-1'), n=1.15, Ea=(39.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -358,7 +367,7 @@ label = "C7H9-7 <=> C5H6 + C2H3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.5e+12, 's^-1'), n=0.81, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -371,7 +380,7 @@ label = "C7H9-8 <=> C6H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.07e+11, 's^-1'), n=0.83, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -384,7 +393,7 @@ label = "C7H9-9 <=> C7H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.03e+09, 's^-1'), n=1.36, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -397,7 +406,7 @@ label = "C7H9-10 <=> C7H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.01e+09, 's^-1'), n=1.23, Ea=(28.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -410,7 +419,7 @@ label = "C7H9-11 <=> C7H8-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -423,7 +432,7 @@ label = "C7H9-12 <=> C7H8-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.58e+10, 's^-1'), n=1.38, Ea=(48.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -436,7 +445,7 @@ label = "C7H9-13 <=> C5H6-2 + C2H3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.89e+12, 's^-1'), n=0.87, Ea=(45, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -449,7 +458,7 @@ label = "C6H6-3 + CH3 <=> C7H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(263, 'cm^3/(mol*s)'), n=2.89, Ea=(6.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -462,7 +471,7 @@ label = "C7H9-15 <=> C7H8-9 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -475,7 +484,7 @@ label = "C6H6-4 + CH3 <=> C7H9-16", degeneracy = 2.0, kinetics = Arrhenius(A=(2790, 'cm^3/(mol*s)'), n=2.91, Ea=(1.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -488,7 +497,7 @@ label = "C6H6-5 + CH3 <=> C7H9-17", degeneracy = 2.0, kinetics = Arrhenius(A=(2470, 'cm^3/(mol*s)'), n=2.88, Ea=(2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -501,7 +510,7 @@ label = "C7H9-18 <=> C7H8-10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.03e+10, 's^-1'), n=1.22, Ea=(40.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -511,32 +520,48 @@ entry( index = 27, - label = "C2H2 + C5H5 <=> C7H7", + label = "C5H5 + C2H2 <=> C7H7", degeneracy = 10.0, - kinetics = Arrhenius(A=(25500, 'cm^3/(mol*s)'), n=2.27, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + kinetics = Arrhenius( + A = (408000, 'cm^3/(mol*s)'), + n = 2.24, + Ea = (10.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: CPDyl + ethyne <=> product44 +G3SX//B3LYP/6-31G(2df,p) """, ) entry( index = 28, - label = "C7H6 + H <=> C7H7-2", + label = "C7H7-2 <=> C7H6 + H", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.1e+09, 'cm^3/(mol*s)'), - n = 1.43, - Ea = (4.13, 'kcal/mol'), - T0 = (1, 'K'), + kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: FA + H <=> vinylCPDyl +G3SX//B3LYP/6-31G(2df,p) """, ) @@ -545,11 +570,19 @@ label = "C3H4 + allyl <=> C6H9", degeneracy = 2.0, kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: C3""", + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: aC3H5 + C3H4a <=> prod_1 +G3SX//B3LYP/6-31G(2df,p) """, ) @@ -558,7 +591,7 @@ label = "C6H9-2 <=> C6H8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.93e+09, 's^-1'), n=1.27, Ea=(31, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -571,7 +604,7 @@ label = "C3H4 + C4H7 <=> C7H11", degeneracy = 2.0, kinetics = Arrhenius(A=(18.6, 'cm^3/(mol*s)'), n=3, Ea=(9.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -584,7 +617,7 @@ label = "C7H11-2 <=> C7H10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(6.37e+08, 's^-1'), n=1.3, Ea=(29.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -602,7 +635,7 @@ Ea = (12.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -615,7 +648,7 @@ label = "C6H9-4 <=> C6H8-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.99e+10, 's^-1'), n=1, Ea=(32.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -628,7 +661,7 @@ label = "C3H4-2 + C4H7 <=> C7H11-3", degeneracy = 2.0, kinetics = Arrhenius(A=(121, 'cm^3/(mol*s)'), n=2.9, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -641,7 +674,7 @@ label = "C7H11-4 <=> C7H10-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.77e+09, 's^-1'), n=1.4, Ea=(32, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -654,7 +687,7 @@ label = "C3H4 + C4H5 <=> C7H9-19", degeneracy = 1.0, kinetics = Arrhenius(A=(128, 'cm^3/(mol*s)'), n=3.05, Ea=(7.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -667,7 +700,7 @@ label = "C7H9-20 <=> C7H8-11 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4e+10, 's^-1'), n=1.27, Ea=(44.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -680,7 +713,7 @@ label = "C3H4-2 + C4H5 <=> C7H9-21", degeneracy = 1.0, kinetics = Arrhenius(A=(1900, 'cm^3/(mol*s)'), n=2.92, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -693,7 +726,7 @@ label = "C7H9-22 <=> C7H8-12 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(6.47e+10, 's^-1'), n=1.22, Ea=(45.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -706,7 +739,7 @@ label = "C3H4-3 + allyl <=> C6H9-5", degeneracy = 4.0, kinetics = Arrhenius(A=(3960, 'cm^3/(mol*s)'), n=2.65, Ea=(11.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -719,7 +752,7 @@ label = "C3H4-3 + C4H7 <=> C7H11-5", degeneracy = 4.0, kinetics = Arrhenius(A=(37, 'cm^3/(mol*s)'), n=2.89, Ea=(9.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -737,7 +770,7 @@ Ea = (12.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -750,7 +783,7 @@ label = "C5H7-2 <=> C5H6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.19e+09, 's^-1'), n=1.37, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -768,7 +801,7 @@ Ea = (10.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -781,7 +814,7 @@ label = "C3H4-2 + C3H3 <=> C6H7", degeneracy = 1.0, kinetics = Arrhenius(A=(7040, 'cm^3/(mol*s)'), n=2.87, Ea=(9.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -794,7 +827,7 @@ label = "C3H4-4 + C3H3 <=> C6H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(285, 'cm^3/(mol*s)'), n=2.93, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -807,7 +840,7 @@ label = "C3H4-3 + C3H3 <=> C6H7-3", degeneracy = 2.0, kinetics = Arrhenius(A=(850, 'cm^3/(mol*s)'), n=2.81, Ea=(8.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -820,7 +853,7 @@ label = "C5H6 + C5H5 <=> C10H11", degeneracy = 10.0, kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.8, Ea=(8.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -833,7 +866,7 @@ label = "C5H6-2 + C5H5 <=> C10H11-2", degeneracy = 10.0, kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.74, Ea=(3.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -851,7 +884,7 @@ Ea = (2.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -864,7 +897,7 @@ label = "C10H11-4 <=> C6H6-2 + C4H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(7.14e+12, 's^-1'), n=0.52, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -882,7 +915,7 @@ Ea = (5.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -895,7 +928,7 @@ label = "C9H8 + CH3 <=> C10H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2480, 'cm^3/(mol*s)'), n=2.89, Ea=(-0.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -908,7 +941,7 @@ label = "C10H11-7 <=> C10H10-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.49e+09, 's^-1'), n=1.41, Ea=(38.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -926,7 +959,7 @@ Ea = (2.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -944,7 +977,7 @@ Ea = (1.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -957,7 +990,7 @@ label = "C10H11-10 <=> C9H8-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.72e+10, 's^-1'), n=1.33, Ea=(51.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -975,7 +1008,7 @@ Ea = (1.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -993,7 +1026,7 @@ Ea = (1.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1011,7 +1044,7 @@ Ea = (1.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1029,7 +1062,7 @@ Ea = (4.7, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1042,16 +1075,24 @@ label = "C6H6 + H <=> C6H7-4", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.69e+09, 'cm^3/(mol*s)'), - n = 1.46, - Ea = (-0.7, 'kcal/mol'), + A = (1.031e+09, 'cm^3/(mol*s)'), + n = 1.339, + Ea = (-0.477, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: FULVENE + H <=> C5H4CH3 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1059,12 +1100,25 @@ index = 64, label = "C6H6-3 + H <=> C6H7-5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.31e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + kinetics = Arrhenius( + A = (1.997e+08, 'cm^3/(mol*s)'), + n = 1.629, + Ea = (3.519, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: FULVENE + H <=> C5H5CH2-1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1073,16 +1127,24 @@ label = "C6H6-5 + H <=> C6H7-6", degeneracy = 2.0, kinetics = Arrhenius( - A = (7.26e+09, 'cm^3/(mol*s)'), - n = 1.48, - Ea = (0.4, 'kcal/mol'), + A = (8.37e+08, 'cm^3/(mol*s)'), + n = 1.488, + Ea = (2.039, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: FULVENE + H <=> C5H5CH2-3 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1091,29 +1153,50 @@ label = "C6H6-4 + H <=> C6H7-7", degeneracy = 2.0, kinetics = Arrhenius( - A = (3.52e+09, 'cm^3/(mol*s)'), - n = 1.52, - Ea = (0.9, 'kcal/mol'), + A = (2.022e+09, 'cm^3/(mol*s)'), + n = 1.369, + Ea = (2.244, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: FULVENE + H <=> C5H5CH2-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) entry( index = 67, - label = "C6H7-8 <=> C6H6-2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e+09, 's^-1'), n=1.3, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + label = "C6H6-2 + H <=> C6H7-8", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (9.221e+08, 'cm^3/(mol*s)'), + n = 1.608, + Ea = (4.599, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: cyC6H7 <=> benzene + H +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1127,7 +1210,7 @@ Ea = (0.1, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1145,7 +1228,7 @@ Ea = (0.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1163,7 +1246,7 @@ Ea = (0.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1176,7 +1259,7 @@ label = "C10H9-4 <=> C10H8-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.34e+08, 's^-1'), n=1.55, Ea=(15.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1194,7 +1277,7 @@ Ea = (3729, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" @@ -1207,7 +1290,7 @@ label = "C2H4 + NH2 <=> CH2CH2NH2", degeneracy = 2.0, kinetics = Arrhenius(A=(1228, 'cm^3/(mol*s)'), n=2.756, Ea=(1658, 'cal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" @@ -1225,7 +1308,7 @@ Ea = (2295, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" @@ -1243,7 +1326,7 @@ Ea = (15.4228, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1263,6 +1346,7 @@ T0 = (1, 'K'), comment = 'From 2012 Kislov', ), + rank = 10, longDesc = u""" Originally from reaction library: From 2012 Kislov @@ -1280,6 +1364,7 @@ T0 = (1, 'K'), comment = 'CBS-QB3', ), + rank = 10, longDesc = u""" Originally from reaction library: New_Phenyl_Propene_Pathway @@ -1297,7 +1382,7 @@ Ea = (25.4744, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1317,7 +1402,7 @@ Ea = (22.7647, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1337,7 +1422,7 @@ Ea = (18.8871, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1357,7 +1442,7 @@ Ea = (22.5731, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1377,7 +1462,7 @@ Ea = (26.7856, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1392,7 +1477,7 @@ label = "propene_1 + C6H5 <=> C9H11", degeneracy = 1.0, kinetics = Arrhenius(A=(3132, 'cm^3/(mol*s)'), n=2.668, Ea=(0.41, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1410,7 +1495,7 @@ Ea = (2.279, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1423,7 +1508,7 @@ label = "C9H11-4 <=> C9H10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.532e+07, 's^-1'), n=1.831, Ea=(34.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1436,7 +1521,7 @@ label = "C9H11-5 <=> C9H10-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.133e+08, 's^-1'), n=1.389, Ea=(34.424, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1449,7 +1534,7 @@ label = "C9H11-6 <=> C8H8-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.169e+10, 's^-1'), n=0.925, Ea=(28.785, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1462,7 +1547,7 @@ label = "C9H11-7 <=> C9H10-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.145e+09, 's^-1'), n=1.255, Ea=(34.391, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1475,7 +1560,7 @@ label = "C9H11-8 <=> C9H10-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.77e+08, 's^-1'), n=1.506, Ea=(35.156, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1488,7 +1573,7 @@ label = "C9H11-9 <=> C9H10-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.595e+09, 's^-1'), n=1.097, Ea=(22.941, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1501,7 +1586,7 @@ label = "C9H11-10 <=> C9H10-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.6e+09, 's^-1'), n=1.106, Ea=(25.978, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1514,7 +1599,7 @@ label = "C9H11-1 <=> C8H8 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.276e+11, 's^-1'), n=0.842, Ea=(35.998, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1527,7 +1612,7 @@ label = "C9H11-11 <=> C9H10-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.757e+10, 's^-1'), n=1.083, Ea=(40.433, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1540,7 +1625,7 @@ label = "C9H11-12 <=> C8H8-3 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+13, 's^-1'), n=0.61, Ea=(48.173, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1553,7 +1638,7 @@ label = "C9H11-13 <=> C9H10-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(9.945e+09, 's^-1'), n=1.096, Ea=(26.664, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1566,7 +1651,7 @@ label = "C9H11-14 <=> C9H10-9 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.086e+10, 's^-1'), n=0.921, Ea=(25.035, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1579,7 +1664,7 @@ label = "C9H11-3 <=> C2H4 + C7H7-3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1597,7 +1682,7 @@ Ea = (3.976, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2001_Tokmakov_H_Toluene_to_CH3_Benzene_high_P""", longDesc = u""" @@ -1610,7 +1695,7 @@ label = "C7H9-8 <=> C6H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.831e+11, 's^-1'), n=0.669, Ea=(19.862, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2001_Tokmakov_H_Toluene_to_CH3_Benzene_high_P""", longDesc = u""" @@ -1628,7 +1713,7 @@ Ea = (0.42, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1641,7 +1726,7 @@ label = "C6H9-7 <=> C6H8-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.29e+06, 's^-1'), n=2.017, Ea=(40.664, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1654,7 +1739,7 @@ label = "C6H9-8 <=> C6H8-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.972e+07, 's^-1'), n=1.802, Ea=(32.304, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1667,7 +1752,7 @@ label = "C6H9-9 <=> C6H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.487e+08, 's^-1'), n=1.395, Ea=(33.132, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1680,7 +1765,7 @@ label = "C6H9-10 <=> C6H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.097e+09, 's^-1'), n=1.299, Ea=(33.394, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1693,7 +1778,7 @@ label = "C6H9-11 <=> C5H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.961e+11, 's^-1'), n=0.717, Ea=(38.962, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1711,7 +1796,7 @@ Ea = (-0.282, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1724,7 +1809,7 @@ label = "C10H9-6 <=> C10H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.456e+08, 's^-1'), n=1.511, Ea=(40.052, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1742,7 +1827,7 @@ Ea = (4.297, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1760,7 +1845,7 @@ Ea = (1.454, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1773,7 +1858,7 @@ label = "C10H9-9 <=> C10H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.076e+12, 's^-1'), n=0.597, Ea=(36.928, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1786,7 +1871,7 @@ label = "C10H9-10 <=> C10H8-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.394e+10, 's^-1'), n=1.133, Ea=(39.957, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1799,7 +1884,7 @@ label = "C10H9-11 <=> C10H8-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.951e+13, 's^-1'), n=0.612, Ea=(49.045, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1812,7 +1897,7 @@ label = "C4H4-4 + C6H5 <=> C10H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(1571, 'cm^3/(mol*s)'), n=2.63, Ea=(2.072, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1830,7 +1915,7 @@ Ea = (4.518, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1848,7 +1933,7 @@ Ea = (10.356, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1866,7 +1951,7 @@ Ea = (3.968, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1884,7 +1969,7 @@ Ea = (3.846, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1902,7 +1987,7 @@ Ea = (5.344, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1920,7 +2005,7 @@ Ea = (4.014, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1938,7 +2023,7 @@ Ea = (6.797, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1956,7 +2041,7 @@ Ea = (1.6, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1969,7 +2054,7 @@ label = "C9H8-3 + CH3 <=> C10H11-16", degeneracy = 1.0, kinetics = Arrhenius(A=(643, 'cm^3/(mol*s)'), n=2.8, Ea=(8.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1982,7 +2067,7 @@ label = "C7H9-27 <=> C7H8-13 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.06e+10, 's^-1'), n=1.26, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -2000,7 +2085,7 @@ Ea = (3.037, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2018,7 +2103,7 @@ Ea = (6.093, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2036,7 +2121,7 @@ Ea = (3.241, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2049,7 +2134,7 @@ label = "C3H4-3 + C6H5 <=> C9H9-4", degeneracy = 2.0, kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2067,7 +2152,7 @@ Ea = (11.371, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2085,7 +2170,7 @@ Ea = (4.985, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2103,7 +2188,7 @@ Ea = (3.073, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2121,7 +2206,7 @@ Ea = (-0.465, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2139,7 +2224,7 @@ Ea = (7.429, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2157,7 +2242,7 @@ Ea = (4.834, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2175,7 +2260,7 @@ Ea = (3.163, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2193,7 +2278,7 @@ Ea = (2.462, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2211,7 +2296,7 @@ Ea = (2.425, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2229,7 +2314,7 @@ Ea = (4.384, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2247,7 +2332,7 @@ Ea = (3.143, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2265,7 +2350,7 @@ Ea = (4.911, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2283,7 +2368,7 @@ Ea = (11.733, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2301,7 +2386,7 @@ Ea = (7.568, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2319,7 +2404,7 @@ Ea = (4.69, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2337,7 +2422,7 @@ Ea = (3.418, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2355,7 +2440,7 @@ Ea = (8.195, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2373,7 +2458,7 @@ Ea = (2.403, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2391,7 +2476,7 @@ Ea = (5.867, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2404,7 +2489,7 @@ label = "C4H6 + C6H5 <=> C10H11-22", degeneracy = 2.0, kinetics = Arrhenius(A=(813000, 'cm^3/(mol*s)'), n=2.56, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2417,7 +2502,7 @@ label = "C4H6-2 + C6H5 <=> C10H11-23", degeneracy = 2.0, kinetics = Arrhenius(A=(47900, 'cm^3/(mol*s)'), n=2.65, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2430,7 +2515,7 @@ label = "C10H11-24 <=> C10H10-14 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(6.61e+07, 's^-1'), n=2.11, Ea=(161.62, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2443,7 +2528,7 @@ label = "C10H11-14 <=> C10H10-9 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.38e+10, 's^-1'), n=1.25, Ea=(92.6, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2461,7 +2546,7 @@ Ea = (4.331, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2474,7 +2559,7 @@ label = "C10H9-21 <=> C10H8-16 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.567e+11, 's^-1'), n=0.787, Ea=(28.205, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2487,7 +2572,7 @@ label = "C10H9-22 <=> C10H8-17 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.191e+09, 's^-1'), n=1.264, Ea=(30.816, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2500,7 +2585,7 @@ label = "C10H9-23 <=> C10H8-18 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.304e+10, 's^-1'), n=1.16, Ea=(37.552, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2513,7 +2598,7 @@ label = "C10H9-24 <=> C10H8-19 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.05e+10, 's^-1'), n=1.329, Ea=(52.477, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2526,7 +2611,7 @@ label = "C10H9-25 <=> C10H8-20 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.923e+11, 's^-1'), n=0.777, Ea=(40.274, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2539,7 +2624,7 @@ label = "C10H9-26 <=> C10H8-21 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.568e+11, 's^-1'), n=0.972, Ea=(78.037, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2552,7 +2637,7 @@ label = "C10H9-27 <=> C10H8-22 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(8.249e+08, 's^-1'), n=1.2, Ea=(27.426, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2565,7 +2650,7 @@ label = "C10H9-28 <=> C10H8-23 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.956e+11, 's^-1'), n=0.789, Ea=(32.262, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2578,7 +2663,7 @@ label = "C10H9-29 <=> C10H8-24 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.427e+09, 's^-1'), n=1.431, Ea=(66.532, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2591,7 +2676,7 @@ label = "C10H9-30 <=> C10H8-25 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.893e+15, 's^-1'), n=-0.16, Ea=(65.494, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2604,7 +2689,7 @@ label = "C10H9-31 <=> C10H8-26 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.234e+12, 's^-1'), n=0.766, Ea=(43.611, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2617,7 +2702,7 @@ label = "C10H10-16 <=> C10H9-32 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.401e+11, 's^-1'), n=0.549, Ea=(19.678, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -2635,7 +2720,7 @@ Ea = (3.272, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2653,7 +2738,7 @@ Ea = (6.896, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2671,7 +2756,7 @@ Ea = (0.228, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2689,7 +2774,7 @@ Ea = (0.436, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2707,7 +2792,7 @@ Ea = (0.09, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2725,7 +2810,7 @@ Ea = (-0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2743,7 +2828,7 @@ Ea = (-0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2756,7 +2841,7 @@ label = "C6H9-11 <=> C5H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(9.89e+14, 's^-1'), n=0, Ea=(38.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Wang_K_C6H9""", longDesc = u""" @@ -2769,7 +2854,7 @@ label = "C10H9-9 <=> C10H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.817e+11, 's^-1'), n=0.838, Ea=(38.356, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP""", longDesc = u""" @@ -2787,7 +2872,7 @@ Ea = (6.756, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP""", longDesc = u""" @@ -2800,7 +2885,7 @@ label = "C10H9-14 <=> C10H8-10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.581e+10, 's^-1'), n=0.793, Ea=(14.523, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP""", longDesc = u""" @@ -2813,7 +2898,7 @@ label = "C8H7-3 <=> C8H6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.323e+10, 's^-1'), n=1.103, Ea=(38.251, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = u""" @@ -2831,7 +2916,7 @@ Ea = (3.448, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = u""" @@ -2849,7 +2934,7 @@ Ea = (10.912, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2862,7 +2947,7 @@ label = "C7H9-9 <=> C7H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.217e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2880,7 +2965,7 @@ Ea = (11.061, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2893,7 +2978,7 @@ label = "C9H9-9 <=> C9H8-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.597e+10, 's^-1'), n=0.889, Ea=(20.893, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2911,7 +2996,7 @@ Ea = (14.055, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2929,7 +3014,7 @@ Ea = (16.396, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2942,7 +3027,7 @@ label = "C9H9-6 <=> C9H8-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.591e+10, 's^-1'), n=0.886, Ea=(24.975, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2953,13 +3038,20 @@ entry( index = 184, label = "SO2 + H <=> HOSO", - degeneracy = 2, - kinetics = Arrhenius(A=(2.37e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (1700, 'K')), + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.37e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (7339, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1700, 'K'), + ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996–3009, doi: 10.1021/jp054722u +M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996-3009, doi: 10.1021/jp054722u As reported by Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 Originally a Troe expression was given, only k_inf was taken here: @@ -2973,11 +3065,18 @@ entry( index = 185, label = "N2 + H <=> NNH", - degeneracy = 2, - kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (25000, 'K')), - rank = 2, + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.6e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (15333, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (25000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC @@ -2986,3 +3085,794 @@ The sum-over-states rate was taken here. """, ) + +entry( + index = 186, + label = "H + C2H2O-2 <=> C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.82e-16, 'cm^3/(molecule*s)'), + n = 1.61, + Ea = (10992, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP +""", +) + +entry( + index = 187, + label = "H + C2H2O <=> C2H3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.3e-15, 'cm^3/(molecule*s)'), + n = 1.43, + Ea = (25318, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP +""", +) + +entry( + index = 188, + label = "C2H3O-3 <=> C2H2O-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(190834, 'J/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP +""", +) + +entry( + index = 189, + label = "H + C4H2 <=> C4H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.16e-14, 'cm^3/(molecule*s)'), + n = 1.119, + Ea = (1.672, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', + journal = "'The Journal of Physical Chemistry A'", + volume = "'109 (19)'", + pages = """'4285-4295'""", + year = "'2005'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +The restricted QCISD(T)/inf barrier heights//B3LYP/6-311++G(d,p) +These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple- (cc-pvtz) and quadruple- (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression +""", +) + +entry( + index = 190, + label = "H + C4H2-2 <=> C4H3-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.35e-14, 'cm^3/(molecule*s)'), + n = 1.305, + Ea = (5.018, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', + journal = "'The Journal of Physical Chemistry A'", + volume = "'109 (19)'", + pages = """'4285-4295'""", + year = "'2005'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +The restricted QCISD(T)/ barrier heights//B3LYP/6-311++G(d,p) +These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple- (cc-pvtz) and quadruple- (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression +""", +) + +entry( + index = 191, + label = "C4H4-5 + H <=> C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.802e+09, 'cm^3/(mol*s)'), + n = 1.467, + Ea = (0.65, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 192, + label = "C4H4-6 + H <=> C4H5-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.644e+09, 'cm^3/(mol*s)'), + n = 1.533, + Ea = (1.858, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 193, + label = "C4H4-7 + H <=> C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.246e+09, 'cm^3/(mol*s)'), + n = 1.429, + Ea = (3.987, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 194, + label = "C4H4-3 + H <=> C4H5-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.156e+09, 'cm^3/(mol*s)'), + n = 1.502, + Ea = (2.371, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 195, + label = "C4H4-2 + H <=> C4H5-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.642e+08, 'cm^3/(mol*s)'), + n = 1.548, + Ea = (4.546, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 196, + label = "C2H2 + C2H3 <=> C4H5-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.168e+07, 'cm^3/(mol*s)'), + n = 1.997, + Ea = (5.452, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 197, + label = "C4H4 + H <=> C4H5-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.163e+09, 'cm^3/(mol*s)'), + n = 1.493, + Ea = (1.378, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 198, + label = "C4H4-8 + H <=> C4H5-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.466e+09, 'cm^3/(mol*s)'), + n = 1.473, + Ea = (1.273, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 199, + label = "C4H4-4 + H <=> C4H5-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.726e+08, 'cm^3/(mol*s)'), + n = 1.617, + Ea = (4.056, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 200, + label = "C4H5-3 <=> C4H4-5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 201, + label = "C4H5-4 <=> C4H4-6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 202, + label = "C4H5-5 <=> C4H4-7 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.575e+11, 's^-1'), n=0.753, Ea=(57.151, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 203, + label = "C4H5-6 <=> C4H4-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.976e+12, 's^-1'), n=0.79, Ea=(47.629, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 204, + label = "C4H5-7 <=> C4H4-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.502e+09, 's^-1'), n=1.257, Ea=(39.226, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 205, + label = "C4H5-8 <=> C2H2 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.898e+14, 's^-1'), n=0.366, Ea=(45.569, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 206, + label = "C4H5-9 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.345e+09, 's^-1'), n=1.312, Ea=(45.774, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 207, + label = "C4H5-10 <=> C4H4-8 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.727e+09, 's^-1'), n=1.411, Ea=(56.058, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 208, + label = "C4H5-11 <=> C4H4-4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.246e+09, 's^-1'), n=1.319, Ea=(35.573, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 209, + label = "C3H5O-2 <=> C2H2O-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.977e+09, 's^-1'), n=1.37, Ea=(41.408, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 210, + label = "C3H5O-3 <=> C2H2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.022e+12, 's^-1'), n=0.577, Ea=(41.055, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 211, + label = "C3H4-2 + OH <=> C3H5O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.508e+07, 'cm^3/(mol*s)'), + n = 1.628, + Ea = (-0.462, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 212, + label = "C3H4-4 + OH <=> C3H5O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.148e+06, 'cm^3/(mol*s)'), + n = 1.876, + Ea = (-0.423, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 213, + label = "C3H4-3 + OH <=> C3H5O-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.973e+06, 'cm^3/(mol*s)'), + n = 2.037, + Ea = (-1.433, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 214, + label = "C3H4 + OH <=> C3H5O-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (41610, 'cm^3/(mol*s)'), + n = 2.487, + Ea = (-1.81, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 215, + label = "C7H7-4 <=> C7H6-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 216, + label = "C7H7-5 <=> C7H6-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 217, + label = "C7H8-14 + H <=> C7H9-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.726e+07, 'cm^3/(mol*s)'), + n = 1.725, + Ea = (2.395, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Bao, J. L.'", "'Zheng, J.'", "'Truhlar, D. G.'"], + title = 'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', + journal = "'Journal of the American Chemical Society'", + volume = "'138 (8)'", + pages = """'2690-2704'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +System-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The MPW1K/MG3S level of theory +""", +) + +entry( + index = 218, + label = "C7H8-15 + H <=> C7H9-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.757e+07, 'cm^3/(mol*s)'), + n = 1.859, + Ea = (2.679, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Bao, J. L.'", "'Zheng, J.'", "'Truhlar, D. G.'"], + title = 'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', + journal = "'Journal of the American Chemical Society'", + volume = "'138 (8)'", + pages = """'2690-2704'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +System-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The MPW1K/MG3S level of theory +""", +) + diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index e95435906f..82551f4a17 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -11,6 +11,7 @@ reverse = "Bond_Dissociation" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -18,7 +19,7 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad", group = """ @@ -28,7 +29,7 @@ ) entry( - index = 2, + index = 1, label = "H_rad", group = """ @@ -38,17 +39,17 @@ ) entry( - index = 3, + index = 2, label = "S_rad", group = """ -1 * S u1 px +1 * S u1 """, kinetics = None, ) entry( - index = 4, + index = 3, label = "S2sJ", group = """ @@ -58,85 +59,85 @@ ) entry( - index = 5, + index = 4, label = "SsJ-H", group = """ 1 * S2s u1 p2 {2,S} -2 H u0 {1,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "SsJ-C", group = """ 1 * S2s u1 p2 {2,S} -2 C u0 {1,S} +2 C u0 {1,S} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "SsJ-Cs", group = """ 1 * S2s u1 p2 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "SsJ-Ct", group = """ 1 * S2s u1 p2 {2,S} -2 Ct u0 {1,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "SsJ-Cb", group = """ 1 * S2s u1 p2 {2,S} -2 Cb u0 {1,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "SsJ-Cd", group = """ 1 * S2s u1 p2 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "SsJ-C=S", group = """ 1 * S2s u1 p2 {2,S} -2 CS u0 {1,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "SsJ-S2s", group = """ @@ -147,18 +148,18 @@ ) entry( - index = 13, + index = 12, label = "SsJ-O2s", group = """ 1 * S2s u1 p2 {2,S} -2 O2s u0 p2 {1,S} +2 O2s u0 p2 {1,S} """, kinetics = None, ) - + entry( - index = 14, + index = 13, label = "S2_birad", group = """ @@ -169,7 +170,7 @@ ) entry( - index = 15, + index = 14, label = "Ct_rad", group = """ @@ -180,7 +181,7 @@ ) entry( - index = 16, + index = 15, label = "Ct_rad/Ct", group = """ @@ -191,18 +192,18 @@ ) entry( - index = 17, + index = 16, label = "Ct_rad/Nt", group = """ -1 * Ct u1 {2,T} +1 * Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "O_rad", group = """ @@ -213,7 +214,7 @@ ) entry( - index = 19, + index = 18, label = "O_pri_rad", group = """ @@ -224,7 +225,7 @@ ) entry( - index = 20, + index = 19, label = "O_sec_rad", group = """ @@ -235,29 +236,29 @@ ) entry( - index = 21, + index = 20, label = "O_rad/NonDe", group = """ -1 * O u1 {2,S} +1 * O u1 {2,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "O_rad/OneDe", group = """ -1 * O u1 {2,S} +1 * O u1 {2,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 22, label = "O2_birad", group = """ @@ -268,7 +269,7 @@ ) entry( - index = 24, + index = 23, label = "Cd_rad", group = """ @@ -280,7 +281,7 @@ ) entry( - index = 25, + index = 24, label = "Cd_pri_rad", group = """ @@ -294,7 +295,7 @@ ) entry( - index = 26, + index = 25, label = "Cd_sec_rad", group = """ @@ -308,35 +309,35 @@ ) entry( - index = 27, + index = 26, label = "Cd_rad/NonDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} +1 * C u1 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "Cd_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} +1 * C u1 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "Cd_rad/Cd", group = """ @@ -350,7 +351,7 @@ ) entry( - index = 30, + index = 29, label = "Cd_allenic", group = """ @@ -361,6 +362,18 @@ kinetics = None, ) +entry( + index = 30, + label = "Cd_allenic_Cb", + group = +""" +1 * C u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +""", + kinetics = None, +) + entry( index = 31, label = "Cb_rad", @@ -414,8 +427,8 @@ label = "CO_rad/NonDe", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} +1 * C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, @@ -426,8 +439,8 @@ label = "CO_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} +1 * C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, @@ -471,7 +484,7 @@ label = "CS_rad/NonDe", group = """ -1 * CS u1 {2,S}, +1 * CS u1 {2,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, @@ -482,7 +495,7 @@ label = "CS_rad/OneDe", group = """ -1 * CS u1 {2,S} +1 * CS u1 {2,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, @@ -662,8 +675,8 @@ label = "C_rad/H/NonDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, @@ -671,12 +684,12 @@ ) entry( - index = 55, + index = 56, label = "C_rad/H/NonDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,S2s,S4s,S6s] u0 {1,S} 4 [N3s,N5sc] u0 {1,S} """, @@ -684,7 +697,7 @@ ) entry( - index = 56, + index = 57, label = "C_rad/H/NonDeC", group = """ @@ -697,38 +710,38 @@ ) entry( - index = 57, + index = 58, label = "C_rad/H/NonDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 58, + index = 59, label = "C_rad/H/CsO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} 4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 59, + index = 60, label = "C_rad/H/O2", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} """, @@ -736,25 +749,25 @@ ) entry( - index = 60, + index = 61, label = "C_rad/H/SO", group = """ 1 * C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 61, + index = 62, label = "C_rad/H/NO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [N3s,N5sc] u0 {1,S} 4 O2s u0 {1,S} """, @@ -762,46 +775,46 @@ ) entry( - index = 62, + index = 63, label = "C_rad/H/NonDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 63, + index = 64, label = "C_rad/H/OneDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 64, + index = 65, label = "C_rad/H/OneDeC", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 65, + index = 66, label = "C_rad/H/CdCs", group = """ @@ -814,7 +827,7 @@ ) entry( - index = 66, + index = 67, label = "C_rad/H/CtCs", group = """ @@ -827,51 +840,64 @@ ) entry( - index = 67, + index = 68, + label = "C_rad/H/CbCs", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 69, label = "C_rad/H/OneDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 68, + index = 70, label = "C_rad/H/OneDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 69, + index = 71, label = "C_rad/H/OneDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 70, + index = 72, label = "C_rad/H/TwoDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, @@ -879,7 +905,7 @@ ) entry( - index = 71, + index = 73, label = "C_rad/H/CdCd", group = """ @@ -892,7 +918,7 @@ ) entry( - index = 72, + index = 74, label = "C_rad_cyclopentadiene", group = """ @@ -907,7 +933,20 @@ ) entry( - index = 73, + index = 75, + label = "C_rad/H/CdCb", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, label = "C_ter_rad", group = """ @@ -920,11 +959,11 @@ ) entry( - index = 74, + index = 77, label = "C_rad/NonDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} @@ -933,7 +972,7 @@ ) entry( - index = 76, + index = 78, label = "C_rad/Cs3", group = """ @@ -946,24 +985,24 @@ ) entry( - index = 77, + index = 79, label = "C_rad/NonDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 75, + index = 80, label = "C_rad/NonDeCO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,O2s] u0 {1,S} 3 [Cs,O2s] u0 {1,S} 4 O2s u0 {1,S} @@ -972,20 +1011,20 @@ ) entry( - index = 78, + index = 81, label = "C_rad/NonDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 79, + index = 82, label = "C_rad/NonDe2CsSs", group = """ @@ -998,7 +1037,7 @@ ) entry( - index = 80, + index = 83, label = "C_rad/NonDeCs2Ss", group = """ @@ -1011,7 +1050,7 @@ ) entry( - index = 81, + index = 84, label = "C_rad/NonDe3Ss", group = """ @@ -1024,72 +1063,72 @@ ) entry( - index = 82, + index = 85, label = "C_rad/NonDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 83, + index = 86, label = "C_rad/OneDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 84, + index = 87, label = "C_rad/OneDeCs2", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 85, + index = 88, label = "C_rad/OneDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 86, + index = 89, label = "C_rad/OneDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 87, + index = 90, label = "C_rad/OneDeCtSs", group = """ @@ -1102,7 +1141,7 @@ ) entry( - index = 88, + index = 91, label = "C_rad/OneDeCbSs", group = """ @@ -1115,7 +1154,7 @@ ) entry( - index = 89, + index = 92, label = "C_rad/OneDeCdSs", group = """ @@ -1129,7 +1168,7 @@ ) entry( - index = 90, + index = 93, label = "C_rad/OneDeCSSs", group = """ @@ -1142,7 +1181,7 @@ ) entry( - index = 91, + index = 94, label = "C_rad/OneDeCOSs", group = """ @@ -1155,7 +1194,7 @@ ) entry( - index = 92, + index = 95, label = "C_rad/OneDeCt2Ss", group = """ @@ -1168,7 +1207,7 @@ ) entry( - index = 93, + index = 96, label = "C_rad/OneDeCb2Ss", group = """ @@ -1181,7 +1220,7 @@ ) entry( - index = 94, + index = 97, label = "C_rad/OneDeCd2Ss", group = """ @@ -1195,7 +1234,7 @@ ) entry( - index = 95, + index = 98, label = "C_rad/OneDeCS2Ss", group = """ @@ -1208,7 +1247,7 @@ ) entry( - index = 96, + index = 99, label = "C_rad/OneDeCO2Ss", group = """ @@ -1221,89 +1260,89 @@ ) entry( - index = 97, + index = 100, label = "C_rad/OneDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 98, + index = 101, label = "C_rad/TwoDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 99, + index = 102, label = "C_rad/TwoDeCs", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 100, + index = 103, label = "C_rad/TwoDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 101, + index = 104, label = "C_rad/TwoDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 102, + index = 105, label = "C_rad/TwoDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 103, + index = 106, label = "C_rad/ThreeDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} @@ -1312,7 +1351,7 @@ ) entry( - index = 104, + index = 107, label = "N1s_rad", group = """ @@ -1322,7 +1361,7 @@ ) entry( - index = 105, + index = 108, label = "N3_rad", group = """ @@ -1332,7 +1371,7 @@ ) entry( - index = 106, + index = 109, label = "N3s_rad", group = """ @@ -1342,31 +1381,31 @@ ) entry( - index = 107, - label = "N3s_pri_rad", + index = 110, + label = "NH2_rad", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 R!H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 108, - label = "NH2_rad", + index = 111, + label = "N3s_pri_rad", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) - + entry( - index = 109, + index = 112, label = "N3s-Cs", group = """ @@ -1376,21 +1415,21 @@ """, kinetics = None, ) - + entry( - index = 110, + index = 113, label = "N3s-O2s", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) - + entry( - index = 111, + index = 114, label = "N3s-S", group = """ @@ -1400,9 +1439,9 @@ """, kinetics = None, ) - + entry( - index = 112, + index = 115, label = "N3s-N3s", group = """ @@ -1414,7 +1453,7 @@ ) entry( - index = 113, + index = 116, label = "N3s_sec_rad", group = """ @@ -1426,7 +1465,7 @@ ) entry( - index = 114, + index = 117, label = "N3s-CsCs", group = """ @@ -1438,19 +1477,19 @@ ) entry( - index = 115, + index = 118, label = "N3s-CsOs", group = """ 1 * N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 119, label = "N3s-CsN3s", group = """ @@ -1462,31 +1501,31 @@ ) entry( - index = 117, + index = 120, label = "N3s-OsOs", group = """ 1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 118, + index = 121, label = "N3s-OsS", group = """ 1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 S u0 {1,S} """, kinetics = None, ) entry( - index = 119, + index = 122, label = "N3s-SS", group = """ @@ -1498,19 +1537,19 @@ ) entry( - index = 120, + index = 123, label = "N3s-OsN3s", group = """ 1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 121, + index = 124, label = "N3s-SN3s", group = """ @@ -1522,7 +1561,7 @@ ) entry( - index = 122, + index = 125, label = "N3s-N3sN3s", group = """ @@ -1534,7 +1573,7 @@ ) entry( - index = 123, + index = 126, label = "N3d_rad", group = """ @@ -1545,7 +1584,7 @@ ) entry( - index = 124, + index = 127, label = "N3d-Cd", group = """ @@ -1556,7 +1595,7 @@ ) entry( - index = 125, + index = 128, label = "N3d-Cdd", group = """ @@ -1567,18 +1606,18 @@ ) entry( - index = 126, + index = 129, label = "N3d-O2d", group = """ 1 * N3d u1 {2,D} -2 O2d u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 127, + index = 130, label = "N3d-S2d", group = """ @@ -1589,7 +1628,7 @@ ) entry( - index = 129, + index = 131, label = "N3d-N3d", group = """ @@ -1600,7 +1639,7 @@ ) entry( - index = 130, + index = 132, label = "N5_rad", group = """ @@ -1610,7 +1649,7 @@ ) entry( - index = 131, + index = 133, label = "N5s_rad", group = """ @@ -1620,7 +1659,7 @@ ) entry( - index = 132, + index = 134, label = "N5dc_rad", group = """ @@ -1630,19 +1669,19 @@ ) entry( - index = 128, + index = 135, label = "N5dc-OdOs", group = """ 1 * N5dc u1 p0 c+1 {2,D} {3,S} 2 O2d u0 {1,D} -3 O0sc u0 p3 c-1 (1,S) +3 O0sc u0 p3 c-1 {1,S} """, kinetics = None, ) entry( - index = 133, + index = 136, label = "N5t_rad", group = """ @@ -1652,7 +1691,7 @@ ) entry( - index = 134, + index = 137, label = "N5b_rad", group = """ @@ -1693,6 +1732,7 @@ L4: Cd_rad/OneDe L5: Cd_rad/Cd L3: Cd_allenic + L4: Cd_allenic_Cb L2: Cb_rad L2: CO_rad L3: CO_pri_rad @@ -1730,12 +1770,14 @@ L5: C_rad/H/OneDeC L6: C_rad/H/CdCs L6: C_rad/H/CtCs + L6: C_rad/H/CbCs L5: C_rad/H/OneDeO L5: C_rad/H/OneDeS L5: C_rad/H/OneDeN L4: C_rad/H/TwoDe L5: C_rad/H/CdCd L6: C_rad_cyclopentadiene + L5: C_rad/H/CdCb L3: C_ter_rad L4: C_rad/NonDe L5: C_rad/Cs3 diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 5acec01747..f5ef4240fc 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -44,7 +44,7 @@ Tmin = (278, 'K'), Tmax = (372, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dingle et al. [167]""", longDesc = u""" @@ -69,7 +69,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Takahashi et al. [168] Transition state theory.""", longDesc = u""" @@ -94,7 +94,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -128,7 +128,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Sillensen et al [169]""", longDesc = u""" @@ -153,7 +153,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review.""", longDesc = u""" @@ -171,7 +171,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Munk et al. [170]""", longDesc = u""" @@ -195,7 +195,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Fahr et al. [171]""", longDesc = u""" @@ -220,7 +220,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165]""", longDesc = u""" @@ -245,7 +245,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -279,7 +279,7 @@ Tmin = (300, 'K'), Tmax = (1200, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b]""", longDesc = u""" @@ -309,7 +309,7 @@ Tmin = (1500, 'K'), Tmax = (1900, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsuboi et al. [174]""", longDesc = u""" @@ -334,7 +334,7 @@ Tmin = (300, 'K'), Tmax = (2100, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cobos et al. [106]""", longDesc = u""" @@ -356,7 +356,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Pesa et al. [175]""", longDesc = u""" @@ -381,7 +381,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -417,7 +417,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -454,7 +454,7 @@ Tmin = (713, 'K'), Tmax = (1800, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [176] RRK(M) extrapolation.""", longDesc = u""" @@ -484,7 +484,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -530,7 +530,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Fahr et al. [171]""", longDesc = u""" @@ -555,7 +555,7 @@ Tmin = (300, 'K'), Tmax = (980, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Tokmakov et al. [177]""", longDesc = u""" @@ -580,7 +580,7 @@ Tmin = (424, 'K'), Tmax = (972, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Park et al. [178]""", longDesc = u""" @@ -605,7 +605,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -636,7 +636,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Hassinen et al [179]""", longDesc = u""" @@ -661,7 +661,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -701,7 +701,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -737,7 +737,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -768,7 +768,7 @@ Tmin = (300, 'K'), Tmax = (1200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -799,7 +799,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -831,7 +831,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -875,7 +875,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -905,7 +905,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -935,7 +935,7 @@ Tmin = (200, 'K'), Tmax = (400, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Fagerstrom et al. [180]""", longDesc = u""" @@ -959,7 +959,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -996,7 +996,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1038,7 +1038,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1074,7 +1074,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1105,7 +1105,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1146,7 +1146,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1179,7 +1179,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1221,7 +1221,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1253,7 +1253,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Fahr et al. [171]""", longDesc = u""" @@ -1277,7 +1277,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165]""", longDesc = u""" @@ -1302,7 +1302,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1333,7 +1333,7 @@ Tmin = (1100, 'K'), Tmax = (1400, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Heckmann et al. [124]""", longDesc = u""" @@ -1355,7 +1355,7 @@ Tmin = (300, 'K'), Tmax = (500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Park et al. [181]""", longDesc = u""" @@ -1379,7 +1379,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Stoeckel et al. [182]""", longDesc = u""" @@ -1404,7 +1404,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1435,7 +1435,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1465,7 +1465,7 @@ Tmin = (200, 'K'), Tmax = (400, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""DeMore et al. [183] literature review.""", longDesc = u""" @@ -1506,7 +1506,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1538,7 +1538,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1558,7 +1558,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1578,7 +1578,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1598,7 +1598,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1618,7 +1618,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1640,7 +1640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [159] estimation.""", longDesc = u""" @@ -1665,7 +1665,7 @@ Tmin = (298, 'K'), Tmax = (6000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Duchovic et al. [142] RRK(M) extrapolation. Probably could do better.""", longDesc = u""" @@ -1722,151 +1722,61 @@ ), rank = 1, shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", ) entry( index = 481, - label = "SsJ-Cs;SsJ-Cs", + label = "O2_birad;H_rad", kinetics = ArrheniusEP( - A = (1.06e+11, 'cm^3/(mol*s)'), - n = 1.21, + A = (8.15e+12, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (-0.95, 'kcal/mol'), + E0 = (0.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", + rank = 5, + shortDesc = u"""Cobos, C.J and Troe, J. [106] Transition state theory.""", longDesc = u""" -""", -) +[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. -entry( - index = 482, - label = "C_rad/H2/S;H_rad", - kinetics = ArrheniusEP( - A = (5e+11, 'cm^3/(mol*s)'), - n = 0.65, - alpha = 0, - E0 = (-0.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", -) +Transition state theory. H+O2 -->HO2 -entry( - index = 483, - label = "SsJ-H;H_rad", - kinetics = ArrheniusEP( - A = (7.07e+12, 'cm^3/(mol*s)'), - n = 0.56, - alpha = 0, - E0 = (-0.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", -) +C.D.W. divided rate expression by 2, to get rate of addition per site -entry( - index = 484, - label = "SsJ-S2s;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (3.94e+09, 'cm^3/(mol*s)'), - n = 1.25, - alpha = 0, - E0 = (-0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, ) entry( - index = 485, - label = "SsJ-Cs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (-1.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 486, - label = "SsJ-Cs;C_methyl", + index = 481, + label = "SsJ-Cs;SsJ-Cs", kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, + A = (1.06e+11, 'cm^3/(mol*s)'), + n = 1.21, alpha = 0, - E0 = (-1.32, 'kcal/mol'), + E0 = (-0.95, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", + shortDesc = u"""A.G. Vandeputte""", ) entry( - index = 487, - label = "SsJ-Cs;C_rad/Cs3", + index = 482, + label = "C_rad/H2/S;H_rad", kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, + A = (5e+11, 'cm^3/(mol*s)'), + n = 0.65, alpha = 0, - E0 = (-1.32, 'kcal/mol'), + E0 = (-0.37, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 481, - label = "O2_birad;H_rad", - kinetics = ArrheniusEP( - A = (8.15e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Cobos, C.J and Troe, J. [106] Transition state theory.""", - longDesc = -u""" -[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. - -Transition state theory. H+O2 -->HO2 - -C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", + shortDesc = u"""A.G. Vandeputte""", ) entry( @@ -1880,7 +1790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl)""", longDesc = u""" @@ -1920,6 +1830,21 @@ """, ) +entry( + index = 483, + label = "SsJ-H;H_rad", + kinetics = ArrheniusEP( + A = (7.07e+12, 'cm^3/(mol*s)'), + n = 0.56, + alpha = 0, + E0 = (-0.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte""", +) + entry( index = 483, label = "O2_birad;C_pri_rad", @@ -1931,7 +1856,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", longDesc = u""" @@ -1969,6 +1894,21 @@ """, ) +entry( + index = 484, + label = "SsJ-S2s;C_rad/Cs3", + kinetics = ArrheniusEP( + A = (3.94e+09, 'cm^3/(mol*s)'), + n = 1.25, + alpha = 0, + E0 = (-0.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte""", +) + entry( index = 484, label = "O2_birad;C_sec_rad", @@ -1980,7 +1920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8]. (Estimated at 300K)""", longDesc = u""" @@ -2004,6 +1944,21 @@ """, ) +entry( + index = 485, + label = "SsJ-Cs;C_rad/H2/Cs", + kinetics = ArrheniusEP( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + alpha = 0, + E0 = (-1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte, calculated""", +) + entry( index = 485, label = "O2_birad;C_ter_rad", @@ -2015,7 +1970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", longDesc = u""" @@ -2053,6 +2008,21 @@ """, ) +entry( + index = 486, + label = "SsJ-Cs;C_methyl", + kinetics = ArrheniusEP( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + alpha = 0, + E0 = (-1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte, calculated""", +) + entry( index = 486, label = "O2_birad;Cd_pri_rad", @@ -2064,7 +2034,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data).""", longDesc = u""" @@ -2075,6 +2045,21 @@ """, ) +entry( + index = 487, + label = "SsJ-Cs;C_rad/Cs3", + kinetics = ArrheniusEP( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + alpha = 0, + E0 = (-1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte, calculated""", +) + entry( index = 488, label = "O2_birad;Cb_rad", @@ -2086,7 +2071,7 @@ Tmin = (297, 'K'), Tmax = (473, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Yu, T. and Lin, M.C. [145]""", longDesc = u""" @@ -2108,7 +2093,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation.""", longDesc = u""" @@ -2130,7 +2115,7 @@ Tmin = (200, 'K'), Tmax = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Atkinson et al [96] literature review.""", longDesc = u""" @@ -2152,11 +2137,8 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", ) entry( @@ -2170,7 +2152,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Harding et al. (2007HAR/KLI3789-3801), value devided by 2 to account for two addition sites""", ) @@ -2185,7 +2167,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by 495""", ) @@ -2200,7 +2182,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by 495""", ) @@ -2215,7 +2197,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by 495""", ) @@ -2230,7 +2212,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2245,7 +2227,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2260,7 +2242,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2275,7 +2257,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2290,7 +2272,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2305,7 +2287,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Better estimate then averaging out, Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2313,16 +2295,17 @@ index = 505, label = "Cd_allenic;Cd_allenic", kinetics = ArrheniusEP( - A = (4.29E+9, 'cm^3/(mol*s)'), + A = (4.29e+09, 'cm^3/(mol*s)'), n = 0.8, alpha = 0, E0 = (-1.03, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""2007GEO/MIL4259-4268""", - longDesc = """ + longDesc = +u""" A. G. Vandeputte Some estimated values for propyne recombination reactions """, @@ -2332,16 +2315,17 @@ index = 506, label = "Cd_allenic;C_methyl", kinetics = ArrheniusEP( - A = (5.00E+12, 'cm^3/(mol*s)'), + A = (5e+12, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""1987WU/KER6291""", - longDesc = """ + longDesc = +u""" Estimated value, agrees with 1987WU/KER6291 """, ) @@ -2350,14 +2334,14 @@ index = 507, label = "Cd_allenic;H_rad", kinetics = ArrheniusEP( - A = (1.00E+13, 'cm^3/(mol*s)'), + A = (1e+13, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte estimated value""", ) @@ -2365,29 +2349,29 @@ index = 508, label = "C_rad_cyclopentadiene;H_rad", kinetics = ArrheniusEP( - A = (1.00E+14, 'cm^3/(mol*s)'), + A = (5e+14, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (2500, 'K'), ), - rank = 3, - shortDesc = u"""BENZENE OXIDATION TAKEN FROM DACOSTA 2003 IJCK""", + rank = 5, + shortDesc = u"""From 2001 Roy IJCK high-P value""", ) entry( index = 509, label = "C_rad_cyclopentadiene;C_methyl", kinetics = ArrheniusEP( - A = (8.34E+15, 'cm^3/(mol*s)'), + A = (8.34e+15, 'cm^3/(mol*s)'), n = -0.7, alpha = 0, E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sharma J. Phys. Chem. A 113 8871 - 8882 (2009)""", ) @@ -2395,14 +2379,14 @@ index = 510, label = "C_rad_cyclopentadiene;C_rad_cyclopentadiene", kinetics = ArrheniusEP( - A = (5.00E+13, 'cm^3/(mol*s)'), + A = (5e+13, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte estimated value""", ) @@ -2410,14 +2394,14 @@ index = 511, label = "H_rad;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (2.00E+13, 'cm^3/(mol*s)'), + A = (2e+13, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte estimated value""", ) @@ -2470,7 +2454,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""J. Troe""", longDesc = u""" @@ -2508,7 +2492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""GA Jonas x 3 for spinorbit""", ) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index b8b4bc1414..d81d362799 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1,3 +1,87 @@ +CH3NO2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +NO2-2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 * O u1 p2 c0 {1,S} + +O2 +multiplicity 3 +1 * O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +NHNH2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 * N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HSS +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 * S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 * C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C6H6-2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {6,S} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,D} {6,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 C u0 p0 c0 {3,T} {7,S} +2 C u0 p0 c0 {4,T} {8,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C3H7O2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 O u0 p2 c0 {1,S} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 O u1 p2 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + C7H10 1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} 2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} @@ -17,6 +101,74 @@ C7H10 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +C2H5O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 * H u1 p0 c0 + +C4H10 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CH3NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 * N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +NJCO +multiplicity 2 +1 * N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +OH +multiplicity 2 +1 * O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + C3H7 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -30,6 +182,70 @@ multiplicity 2 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +C3H4 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} + +C3H3 +multiplicity 2 +1 * C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +NH2OOH +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H8 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NCOH +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +NCOJ +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 * O u1 p2 c0 {2,S} + +NO2 +multiplicity 2 +1 * N u1 p0 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} + +NO3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {2,S} + N2O5 1 N u0 p0 c+1 {3,S} {4,D} {5,S} 2 N u0 p0 c+1 {3,S} {6,D} {7,S} @@ -47,6 +263,245 @@ N2O4 5 O u0 p2 c0 {2,D} 6 O u0 p3 c-1 {2,S} +CH3ONO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C7H8-3 +1 C u0 p0 c0 {6,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} + +C7H8-2 +1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} + +C9H8-3 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} + +C9H8-2 +1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C7H8-4 +1 C u0 p0 c0 {6,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {6,S} {10,S} +3 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} + +C6H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 * C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 * C u1 p0 c0 {2,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + +C6H7-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 * C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 * C u1 p0 c0 {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + +C6H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 * C u1 p0 c0 {1,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 * C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 * O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C6H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 * C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + 1-hydroxybutylO2 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} @@ -66,31 +521,131 @@ multiplicity 2 15 H u0 p0 c0 {5,S} 16 O u1 p2 c0 {6,S} -NO +C7H8 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H7 multiplicity 2 -1 * N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} -CH3O2 +C6H6 +1 C u0 p0 c0 {3,D} {5,D} +2 C u0 p0 c0 {4,D} {6,D} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {6,S} {11,S} +6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 * C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +HOONO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + +HNCO +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +C4H6-2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {4,S} + +C4H6-3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {4,S} + +NH2OO +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -C2H5O2 +NO3-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u1 p2 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 * O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} + +NO +multiplicity 2 +1 * N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} 1-hydroxybutyl multiplicity 2 @@ -109,151 +664,138 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -O2 -multiplicity 3 -1 * O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -CH3 -multiplicity 2 -1 * C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -C3H7O2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 O u0 p2 c0 {1,S} {5,S} -4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 O u1 p2 c0 {3,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C5H5 -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {9,S} -5 * C u1 p0 c0 {1,S} {4,S} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 * C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -NO3 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 O u0 p2 c0 {1,S} {4,S} -3 O u0 p2 c0 {1,D} -4 O u1 p2 c0 {2,S} - -NO3-2 +C3H3O2-2 multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} +1 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} -OH -multiplicity 2 -1 * O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +C6H8-6 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -NO2 -multiplicity 2 -1 * N u1 p0 c+1 {2,S} {3,D} -2 O u0 p3 c-1 {1,S} -3 O u0 p2 c0 {1,D} - -NO2-2 -multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} +C6H8-7 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -CH3NO2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 N u0 p0 c+1 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 O u0 p3 c-1 {2,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C6H8-4 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} -C2H6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +C6H8-5 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C3H8 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +C6H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C4H10 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +C6H8-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} CN multiplicity 2 1 * C u1 p0 c0 {2,T} 2 N u0 p1 c0 {1,T} -NCCN -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 C u0 p0 c0 {2,S} {4,T} -4 N u0 p1 c0 {3,T} +C3H4-2 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} -NCN -multiplicity 3 -1 * N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HO2 +multiplicity 2 +1 * O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} NCNCN multiplicity 2 @@ -263,175 +805,391 @@ multiplicity 2 4 C u0 p0 c0 {3,D} {5,D} 5 N u1 p1 c0 {4,D} -HNCN_r +C10H9-4 multiplicity 2 -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 * N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 * C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -HNCN_p -multiplicity 2 -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} +C10H10 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} -HONCNH -1 O u0 p2 c0 {2,S} {5,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,D} -4 N u0 p1 c0 {3,D} {6,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {4,S} +C10H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 * C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {15,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -CH3O +C10H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 * O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 * C u1 p0 c0 {3,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {15,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -CH3ONO -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 O u0 p2 c0 {1,S} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C10H10-4 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-5 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} SH multiplicity 2 1 * S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} -HSOO -multiplicity 2 -1 S u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} +C10H10-2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 *1 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -S2 -multiplicity 3 -1 * S u1 p2 c0 {2,S} -2 S u1 p2 c0 {1,S} +C10H10-3 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} -HSS +C3H3-2 multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 * S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HSSH -1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -H2SS -1 S u0 p1 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 S u0 p2 c0 {1,D} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 * C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -HOONO -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} +C3H3O2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {4,T} {6,S} +4 C u0 p0 c0 {3,T} {5,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} -N2H4 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} -3 H u0 p0 c0 {1,S} +CH3NHNH2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -NH2 +C4H5-2 multiplicity 2 -1 * N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 * C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -H -multiplicity 2 -1 * H u1 p0 c0 +C9H8 +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {14,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} -NJCO +C9H7 multiplicity 2 -1 * N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 * C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} -NCOJ +C10H9 multiplicity 2 -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 * O u1 p2 c0 {2,S} +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *1 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 *2 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -HNCO -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} +C10H8 +multiplicity 3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 * C u1 p0 c0 {2,S} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -NCOH -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} +C5H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 * C u1 p0 c0 {1,S} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} -HO2 +C4H5 multiplicity 2 -1 * O u1 p2 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 * C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -NH2OOH -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +C4H6 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -NH2OO +NH2 multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3NHNH2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 N u0 p1 c0 {1,S} {3,S} {7,S} -3 N u0 p1 c0 {2,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 * N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -CH3NH +C7H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 * N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {6,D} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 * C u1 p0 c0 {4,S} {7,S} {14,S} +6 C u0 p0 c0 {2,D} {7,S} {10,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -NHNH2 +C7H7-3 multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 * N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 * C u1 p0 c0 {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {10,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +NCN +multiplicity 3 +1 * N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 8fe046f47b..3eb0e71403 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -8,10 +8,11 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "CH3O2 <=> O2 + CH3", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.09e+14, 's^-1'), n=0.25, Ea=(33.3, 'kcal/mol'), T0=(1, 'K')), + rank = 10, shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -25,10 +26,11 @@ ) entry( - index = 2, + index = 1, label = "C2H5O2 <=> O2 + C2H5", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.49e+21, 's^-1'), n=-2.41, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), + rank = 10, shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -42,10 +44,11 @@ ) entry( - index = 3, + index = 2, label = "C3H7O2 <=> O2 + C3H7", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.52e+23, 's^-1'), n=-2.71, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), + rank = 10, shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -59,15 +62,16 @@ ) entry( - index = 4, + index = 3, label = "1-hydroxybutyl + O2 <=> 1-hydroxybutylO2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (8.36e+12, 'cm^3/(mol*s)'), n = -0.085, Ea = (-567.2, 'cal/mol'), T0 = (1, 'K'), ), + rank = 10, shortDesc = u"""CBS-QB3 w/ 1-d HR""", longDesc = u""" @@ -77,9 +81,9 @@ ) entry( - index = 5, + index = 4, label = "NO2 + NO2 <=> N2O4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.63e+08, 'm^3/(mol*s)', '+|-', 3.16e+07), n = -1.1, @@ -91,15 +95,16 @@ Pmax = (2.09e+07, 'Pa'), ), reference = Article( - authors = ["Borrell, P.", "Cobos, C.J.", "Luther, K."], - title = u'Falloff curve and specific rate constants for the reaction NO2 + NO2 N2O4', - journal = "J. Phys. Chem.", - volume = "92", - pages = """4377-4384""", - year = "1988", - url = "http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1", + authors = ["'Borrell, P.'", "'Cobos, C.J.'", "'Luther, K.'"], + title = 'Falloff curve and specific rate constants for the reaction NO2 + NO2 N2O4', + journal = "'J. Phys. Chem.'", + volume = "'92'", + pages = """'4377-4384'""", + year = "'1988'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1'", ), referenceType = "experiment", + rank = 10, shortDesc = u"""High or low pressure extrapolation""", longDesc = u""" @@ -110,9 +115,9 @@ ) entry( - index = 6, + index = 5, label = "NO + O2 <=> NO3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (117000, 'm^3/(mol*s)', '*|/', -1), n = 0, @@ -124,15 +129,16 @@ Pmax = (33600, 'Pa'), ), reference = Article( - authors = ["Ashmore, P.G.", "Burnett, M.G."], - title = u'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', - journal = "J. Chem. Soc. Faraday Trans. 2", - volume = "58", - pages = """253""", - year = "1962", - url = "http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5", + authors = ["'Ashmore, P.G.'", "'Burnett, M.G.'"], + title = 'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', + journal = "'J. Chem. Soc. Faraday Trans. 2'", + volume = "'58'", + pages = """'253'""", + year = "'1962'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5'", ), referenceType = "experiment", + rank = 10, shortDesc = u"""Derived from fitting to a complex mechanism""", longDesc = u""" @@ -144,9 +150,9 @@ ) entry( - index = 7, + index = 6, label = "NO2 + NO3-2 <=> N2O5", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (366000, 'm^3/(mol*s)', '+|-', 57700), n = 0.2, @@ -158,14 +164,15 @@ Pmax = (9e+07, 'Pa'), ), reference = Article( - authors = ["Hahn, J.", "Luther, K.", "Troe, J."], - title = u'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M)\u2192\x92NO3(+M) and NO2+NO3(+M)\u2192\x92N-2O5(+M)', - journal = "Phys. Chem. Chem. Phys.", - pages = """5098-5104""", - year = "2000", - url = "http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4", + authors = ["'Hahn, J.'", "'Luther, K.'", "'Troe, J.'"], + title = 'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M)\xe2\x86\x92\xc2\x92NO3(+M) and NO2+NO3(+M)\xe2\x86\x92\xc2\x92N-2O5(+M)', + journal = "'Phys. Chem. Chem. Phys.'", + pages = """'5098-5104'""", + year = "'2000'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4'", ), referenceType = "experiment", + rank = 10, shortDesc = u"""Absolute value measured directly""", longDesc = u""" @@ -180,16 +187,16 @@ ) entry( - index = 10, + index = 7, label = "C5H5 + C2H5 <=> C7H10", - degeneracy = 5, + degeneracy = 5.0, kinetics = Arrhenius( A = (8.34e+15, 'cm^3/(mol*s)'), n = -0.7, Ea = (-0.5, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -198,11 +205,18 @@ ) entry( - index = 15, + index = 8, label = "CH3NO2 <=> CH3 + NO2", - degeneracy = 1, - kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (3000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.88e+24, 's^-1'), + n = -2.35, + Ea = (62398, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -224,11 +238,18 @@ ) entry( - index = 20, + index = 9, label = "CH3 + CH3 <=> C2H6", - degeneracy = 1, - kinetics = Arrhenius(A=(9.45e+14, 'cm^3/(mol*s)'), n=-0.538, Ea=(135.1, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.45e+14, 'cm^3/(mol*s)'), + n = -0.538, + Ea = (135.1, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""CASPT2/cc-pvdz""", longDesc = u""" @@ -240,11 +261,18 @@ ) entry( - index = 21, + index = 10, label = "CH3 + C2H5 <=> C3H8", - degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+15, 'cm^3/(mol*s)'), n=-0.562, Ea=(20.5, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+15, 'cm^3/(mol*s)'), + n = -0.562, + Ea = (20.5, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""CASPT2/cc-pvdz""", longDesc = u""" @@ -256,11 +284,18 @@ ) entry( - index = 22, + index = 11, label = "C2H5 + C2H5 <=> C4H10", - degeneracy = 1, - kinetics = Arrhenius(A=(8.73e+14, 'cm^3/(mol*s)'), n=-0.699, Ea=(-3.2, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.73e+14, 'cm^3/(mol*s)'), + n = -0.699, + Ea = (-3.2, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""CASPT2/cc-pvdz""", longDesc = u""" @@ -272,11 +307,192 @@ ) entry( - index = 30, + index = 12, + label = "C5H5 + CH3 <=> C6H8", + degeneracy = 5.0, + kinetics = Arrhenius( + A = (1.623e+17, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (0.002, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 13, + label = "C6H7 + H <=> C6H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.62e+13, 'cm^3/(mol*s)'), + n = 0.228, + Ea = (-0.022, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 14, + label = "C6H7-2 + H <=> C6H8-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.884e+13, 'cm^3/(mol*s)'), + n = 0.408, + Ea = (0.002, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 15, + label = "C6H7-3 + H <=> C6H8-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.156e+12, 'cm^3/(mol*s)'), + n = 0.461, + Ea = (-0.001, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 16, + label = "C6H7-4 + H <=> C6H8-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.871e+13, 'cm^3/(mol*s)'), + n = 0.158, + Ea = (-0.004, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 17, + label = "C6H7-5 + H <=> C6H8-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.09e+12, 'cm^3/(mol*s)'), + n = 0.412, + Ea = (0.009, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 18, + label = "C6H7-6 + H <=> C6H8-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.48677e-12, 'cm^3/(molecule*s)'), + n = 0.6, + Ea = (-0.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R4 + H <=> C5H5CH3-5 +""", +) + +entry( + index = 19, label = "CH3ONO <=> CH3O + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.9e+22, 's^-1'), + n = -2.18, + Ea = (41930, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -289,11 +505,18 @@ ) entry( - index = 31, + index = 20, label = "CN + NCN <=> NCNCN", - degeneracy = 2, - kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), - rank = 2, + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.01e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (-34691, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (2000, 'K'), + Tmax = (4000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -303,15 +526,22 @@ ) entry( - index = 32, + index = 21, label = "HSOO <=> SH + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.41e+18, 's^-1'), + n = -1.07, + Ea = (7750, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070 Table 7 on p. 11333 calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory @@ -324,11 +554,18 @@ ) entry( - index = 33, + index = 22, label = "OH + NO2-2 <=> HOONO", - degeneracy = 2, - kinetics = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.03e+14, 'cm^3/(mol*s)'), + n = -0.24, + Ea = (-200, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -361,17 +598,24 @@ ) entry( - index = 34, + index = 23, label = "N2H4 <=> NH2 + NH2", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+21, 's^-1'), + n = -1.04, + Ea = (66565, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 264 -Calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Calculations done at the RCCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level of theoty Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source Also available from [Klippenstein2009] in reverse: label = "NH2 + NH2 <=> N2H4", @@ -384,13 +628,20 @@ ) entry( - index = 35, + index = 24, label = "H + NJCO <=> HNCO", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = 0.493, + Ea = (-294, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 Table 2, p. 154 @@ -403,13 +654,20 @@ ) entry( - index = 36, + index = 25, label = "H + NCOJ <=> NCOH", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7e+11, 'cm^3/(mol*s)'), + n = 0.493, + Ea = (-294, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 Table 2, p. 154 @@ -422,13 +680,20 @@ ) entry( - index = 37, + index = 26, label = "NH2 + HO2 <=> NH2OOH", - degeneracy = 1, - rank = 4, - kinetics = Arrhenius(A=(2.50e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1900, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1900, 'K'), + ), + rank = 9, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" J.W. Bozzeli, A.M Dean, J. Phys. Chem., 1989, 93, 1058-1065, doi: 10.1021/j100340a009 Table 1, k1 @@ -437,13 +702,20 @@ ) entry( - index = 38, + index = 27, label = "NH2 + O2 <=> NH2OO", - degeneracy = 1, - rank = 4, - kinetics = Arrhenius(A=(2.60e+19, 'cm^3/(mol*s)'), n=-3.683, Ea=(1630, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1900, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.6e+19, 'cm^3/(mol*s)'), + n = -3.683, + Ea = (1630, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1900, 'K'), + ), + rank = 9, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" J.W. Bozzeli, A.M Dean, J. Phys. Chem., 1989, 93, 1058-1065, doi: 10.1021/j100340a009 Table 1, k1 @@ -453,13 +725,20 @@ ) entry( - index = 39, + index = 28, label = "CH3NHNH2 <=> NH2 + CH3NH", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(4.55e+23, 'cm^3/(mol*s)'), n=-2.147, Ea=(64703, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.55e+23, 'cm^3/(mol*s)'), + n = -2.147, + Ea = (64703, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" P. Zhang, S.J. Klippenstein, H. Sun, C.K. Law, Proc. Comb. Inst., 2011, 33(1), 425-432, doi: 10.1016/j.proci.2010.05.010 R1 @@ -468,13 +747,20 @@ ) entry( - index = 40, + index = 29, label = "CH3NHNH2 <=> CH3 + NHNH2", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(5.65e+19, 'cm^3/(mol*s)'), n=-1.120, Ea=(65677, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.65e+19, 'cm^3/(mol*s)'), + n = -1.12, + Ea = (65677, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" P. Zhang, S.J. Klippenstein, H. Sun, C.K. Law, Proc. Comb. Inst., 2011, 33(1), 425-432, doi: 10.1016/j.proci.2010.05.010 R2 @@ -483,13 +769,18 @@ ) entry( - index = 41, + index = 30, label = "HSSH <=> SH + SH", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(1.59e+18, 'cm^3/(mol*s)'), n=-0.957, Ea=(267, 'kJ/mol'), T0=(1, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+18, 'cm^3/(mol*s)'), + n = -0.957, + Ea = (267, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 4, shortDesc = u"""Sendt2009b""", - longDesc = + longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k Table 1, R2 @@ -498,16 +789,513 @@ ) entry( - index = 42, + index = 31, label = "HSSH <=> HSS + H", - degeneracy = 2, - rank = 2, - kinetics = Arrhenius(A=(4.70e+17, 'cm^3/(mol*s)'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K')), + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.7e+17, 'cm^3/(mol*s)'), + n = -0.076, + Ea = (310, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 4, shortDesc = u"""Sendt2009b""", - longDesc = + longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k Table 1, R3 calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory """, ) + +entry( + index = 32, + label = "C10H9 <=> C10H8 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.89e+16, 's^-1'), n=-0.28, Ea=(68.378, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W111 <=> P114 + H +""", +) + +entry( + index = 33, + label = "C3H3 + C7H7 <=> C10H10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.781e+17, 'cm^3/(mol*s)'), + n = -1.568, + Ea = (0.4547, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: C3H3 + C7H7 <=> W1 +""", +) + +entry( + index = 34, + label = "C3H3-2 + C7H7 <=> C10H10-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.144e+19, 'cm^3/(mol*s)'), + n = -2.163, + Ea = (1.195, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: C3H3 + C7H7 <=> W2 +""", +) + +entry( + index = 35, + label = "C10H10-3 <=> C10H9-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.431e+15, 's^-1'), n=-0.34, Ea=(77.615, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W10 <=> P5 + H +""", +) + +entry( + index = 36, + label = "C10H10-4 <=> C10H9-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.081e+15, 's^-1'), n=-0.263, Ea=(86.584, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W17 <=> P9 + H +""", +) + +entry( + index = 37, + label = "C10H10-5 <=> C10H9-4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.899e+16, 's^-1'), n=-0.42, Ea=(88.738, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W17 <=> P10 + H +""", +) + +entry( + index = 38, + label = "C6H5 + C3H3 <=> C9H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: phenyl_16 + C3H3_9 <=> C9H8_20 +""", +) + +entry( + index = 39, + label = "C6H5 + C3H3-2 <=> C9H8-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: phenyl_16 + C3H3_9 <=> C9H8_21 +""", +) + +entry( + index = 40, + label = "C9H7 + H <=> C9H8-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H7_19 + H_15 <=> indene_25 +""", +) + +entry( + index = 41, + label = "C3H3 + O2 <=> C3H3O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (47800, 'cm^3/(mol*s)'), + n = 2.243, + Ea = (-1.064, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Hahn, D. K.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'A theoretical analysis of the reaction between propargyl and molecular oxygen', + journal = "'Faraday Discussions'", + volume = "'119 (0)'", + pages = """'79-100'""", + year = "'2002'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +approximate QCISD(T,Full)/6-311&&G(3df,2pd)//B3LYP +""", +) + +entry( + index = 42, + label = "C3H3-2 + O2 <=> C3H3O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8270, 'cm^3/(mol*s)'), + n = 2.525, + Ea = (1.989, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Hahn, D. K.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'A theoretical analysis of the reaction between propargyl and molecular oxygen', + journal = "'Faraday Discussions'", + volume = "'119 (0)'", + pages = """'79-100'""", + year = "'2002'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +approximate QCISD(T,Full)/6-311&&G(3df,2pd)//B3LYP +""", +) + +entry( + index = 43, + label = "C3H3 + H <=> C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.398e+13, 'cm^3/(mol*s)'), + n = 0.102, + Ea = (-130.54, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Harding, L. B.'", "'Klippenstein, S. J.'", "'Georgievskii, Y.'"], + title = 'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'111 (19)'", + pages = """'3789-3801'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 44, + label = "C3H3-2 + H <=> C3H4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.048e+13, 'cm^3/(mol*s)'), + n = 0.206, + Ea = (-724.19, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Harding, L. B.'", "'Klippenstein, S. J.'", "'Georgievskii, Y.'"], + title = 'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'111 (19)'", + pages = """'3789-3801'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 45, + label = "C3H3-2 + C3H3-2 <=> C6H6", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (4.288e+09, 'cm^3/(mol*s)'), + n = 0.795, + Ea = (-4303.6, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'9 (31)'", + pages = """'4259-4268'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 46, + label = "C3H3 + C3H3-2 <=> C6H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.307e+12, 'cm^3/(mol*s)'), + n = 0.192, + Ea = (-2807, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'9 (31)'", + pages = """'4259-4268'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 47, + label = "C3H3 + C3H3 <=> C6H6-3", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (2.945e+13, 'cm^3/(mol*s)'), + n = -0.278, + Ea = (-1268.8, 'J/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'9 (31)'", + pages = """'4259-4268'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 48, + label = "CH3 + C3H3-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.705e+09, 'cm^3/(mol*s)'), + n = 1.07, + Ea = (-2.268, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = "'Combustion and Flame'", + volume = "'184'", + pages = """'167-175'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) +""", +) + +entry( + index = 49, + label = "C4H5 + H <=> C4H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.117e+14, 'cm^3/(mol*s)'), + n = -0.152, + Ea = (1.003, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = "'Combustion and Flame'", + volume = "'184'", + pages = """'167-175'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) +""", +) + +entry( + index = 50, + label = "C4H5-2 + H <=> C4H6-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e+14, 'cm^3/(mol*s)'), + n = -0.119, + Ea = (-1.012, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = "'Combustion and Flame'", + volume = "'184'", + pages = """'167-175'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) +""", +) + +entry( + index = 51, + label = "C6H5 + CH3 <=> C7H8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.87e-10, 'cm^3/(molecule*s)'), + n = -0.283, + Ea = (-0.191, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + +entry( + index = 52, + label = "C7H7 + H <=> C7H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e-10, 'cm^3/(molecule*s)'), + n = 0.062, + Ea = (-0.044, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + +entry( + index = 53, + label = "C7H7-2 + H <=> C7H8-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.28e-13, 'cm^3/(molecule*s)'), + n = 0.611, + Ea = (-0.436, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + +entry( + index = 54, + label = "C7H7-3 + H <=> C7H8-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e-11, 'cm^3/(molecule*s)'), + n = 0.245, + Ea = (-0.333, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index f5ef6e5c05..626d8c3f79 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -11,6 +11,7 @@ reverse = "SingletCarbenefromMultipleBond" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,50 +22,40 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "singletcarbene_CH", - group= - """ - 1 *1 C u0 p1 c0 {2,[S,D]} - 2 *2 C u0 {1,[S,D]} {3,S} - 3 *3 H u0 {2,S} - """, + group = +""" +1 *1 C u0 p1 c0 {2,[S,D]} +2 *2 C u0 {1,[S,D]} {3,S} +3 *3 H u0 {2,S} +""", kinetics = None, ) entry( - index = 2, + index = 1, label = "singletcarbene", - group = + group = """ 1 *1 C u0 p1 c0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 3, + index = 2, label = "CH", - group = + group = """ 1 *2 C u0 {2,S} 2 *3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 4, + index = 3, label = "fulvene_backbone", group = """ @@ -77,17 +68,12 @@ 7 *3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 5, + index = 4, label = "benzene_backbone", - group = + group = """ 1 *2 C u0 {2,S} {6,S} {7,S} 2 C u0 {1,S} {3,D} @@ -98,166 +84,116 @@ 7 *3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 6, + index = 5, label = "CsJ2-C", - group = + group = """ 1 *1 C u0 p1 c0 {2,S} 2 *2 C u0 {1,S} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 7, + index = 6, label = "CdJ2=C", - group = + group = """ 1 *1 C u0 p1 c0 {2,D} 2 *2 C u0 {1,D} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 8, + index = 7, label = "CdJ2", - group = + group = """ 1 *1 C2d u0 p1 c0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 9, + index = 8, label = "CsJ2H", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 10, + index = 9, label = "CsJ2C", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 11, + index = 10, label = "CsJ2(CsC)", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 Cs u0 {1,S} {3,S} 3 C u0 {2,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 12, + index = 11, label = "CsJ2(C=C)", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 13, + index = 12, label = "CdH2", - group = + group = """ 1 *2 Cd u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 14, + index = 13, label = "CdHC", - group = + group = """ 1 *2 Cd u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 15, + index = 14, label = "CH3", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -265,17 +201,12 @@ 4 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 16, + index = 15, label = "CH2(C)", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -283,17 +214,12 @@ 4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 17, + index = 16, label = "CH2(C=C)", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -302,17 +228,12 @@ 5 C u0 {4,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 18, + index = 17, label = "CH(C)C", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -320,28 +241,18 @@ 4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 19, + index = 18, label = "CH=C", - group = + group = """ 1 *2 Cd u0 {2,S} {3,D} 2 *3 H u0 {1,S} 3 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) tree( @@ -367,3 +278,4 @@ L2: CH=C """ ) + diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py index 4a9adec860..46ff1ff183 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -7,15 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -24,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -37,11 +34,11 @@ ) entry( - index = 3, + index = 2, label = "C6H6-5 <=> C6H6-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -50,11 +47,11 @@ ) entry( - index = 4, + index = 3, label = "C6H6-7 <=> C6H6-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/groups.py b/input/kinetics/families/Singlet_Val6_to_triplet/groups.py index 6043142957..73dcc488c0 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/groups.py +++ b/input/kinetics/families/Singlet_Val6_to_triplet/groups.py @@ -11,9 +11,9 @@ template(reactants=["singlet"], products=["triplet"], ownReverse=False) -reverse = None -reversible = False +reverse = "None" +reversible = False recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['GAIN_RADICAL', '*1', '1'], @@ -21,9 +21,9 @@ ]) entry( - index = 1, + index = 0, label = "singlet", - group = + group = """ 1 *1 [O2d,S2d] u0 p2 c0 {2,D} 2 *2 [O2d,S2d] u0 p2 c0 {1,D} @@ -32,9 +32,9 @@ ) entry( - index = 2, + index = 1, label = "O2", - group = + group = """ 1 *1 O2d u0 p2 c0 {2,D} 2 *2 O2d u0 p2 c0 {1,D} @@ -45,7 +45,7 @@ entry( index = 2, label = "S2", - group = + group = """ 1 *1 S2d u0 p2 c0 {2,D} 2 *2 S2d u0 p2 c0 {1,D} @@ -54,9 +54,9 @@ ) entry( - index = 2, + index = 3, label = "SO", - group = + group = """ 1 *1 S2d u0 p2 c0 {2,D} 2 *2 O2d u0 p2 c0 {1,D} @@ -72,3 +72,4 @@ L2: SO """ ) + diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/rules.py b/input/kinetics/families/Singlet_Val6_to_triplet/rules.py index 1abe564255..f8d3473d12 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/rules.py +++ b/input/kinetics/families/Singlet_Val6_to_triplet/rules.py @@ -4,15 +4,15 @@ name = "Singlet_Val6_to_triplet/rules" shortDesc = u"" longDesc = u""" -""" +""" entry( index = 1, label = "singlet", - kinetics = Arrhenius(A=(4.5E+10, 's^-1'), n=0, Ea=(397, 'cal/mol')), + kinetics = ArrheniusEP(A=(4.5e+10, 's^-1'), n=0, alpha=0, E0=(1661.05, 'J/mol')), rank = 1, shortDesc = u"""Default""", - longDesc = + longDesc = u""" taken from: R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, @@ -27,3 +27,4 @@ Original reaction is O2(1D) + M => O2 + M """, ) + diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt b/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt index ae0fbbe4e1..cb43f08651 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt +++ b/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt @@ -2,16 +2,17 @@ O2(S) 1 *1 O u0 p2 c0 {2,D} 2 *2 O u0 p2 c0 {1,D} -O2(T) +SO(T) multiplicity 3 -1 O u1 p2 c0 {2,S} +1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} SO(S) 1 *1 S u0 p2 c0 {2,D} 2 *2 O u0 p2 c0 {1,D} -SO(T) +O2(T) multiplicity 3 -1 S u1 p2 c0 {2,S} +1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} + diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py b/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py index 6f7fbc7ea5..4b7dca5fb0 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py +++ b/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py @@ -4,17 +4,16 @@ name = "Singlet_Val6_to_triplet/training" shortDesc = u"Kinetics used to train group additivity values" longDesc = u""" -""" +""" entry( - index = 1, + index = 0, label = "O2(S) => O2(T)", - degeneracy = 1, + degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.5e+10, 's^-1'), n=0, Ea=(397, 'cal/mol')), + kinetics = Arrhenius(A=(4.5e+10, 's^-1'), n=0, Ea=(397, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""""", - longDesc = + longDesc = u""" taken from: R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, @@ -31,14 +30,13 @@ ) entry( - index = 2, + index = 1, label = "SO(S) => SO(T)", - degeneracy = 1, + degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+17, 's^-1'), n=0, Ea=(0, 'cal/mol')), + kinetics = Arrhenius(A=(2.5e+17, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""""", - longDesc = + longDesc = u""" taken from: H2S oxidation at high pressures @@ -62,3 +60,4 @@ ), """, ) + diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index 454f94b4b8..839c5b2508 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -9,29 +9,30 @@ template(reactants=["S-RR_or_RRrad", "YJ"], products=["S-RR_or_RRrad", "YJ"], ownReverse=True) +reversible = True recipe(actions=[ - ['BREAK_BOND', '*1', 'S', '*2'], - ['FORM_BOND', '*1', 'S', '*3'], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], ['GAIN_RADICAL', '*2', '1'], ['LOSE_RADICAL', '*3', '1'], ]) entry( - index = 1, + index = 0, label = "S-RR_or_RRrad", group = "OR{S-RR, S-RRrad}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = "OR{Y_2centeradjbirad, HJ, CJ, O_rad, SJ, Y_1centerbirad}", kinetics = None, ) entry( - index = 3, + index = 2, label = "S-RR", group = """ @@ -43,7 +44,7 @@ ) entry( - index = 4, + index = 3, label = "S-HH", group = """ @@ -158,11 +159,11 @@ label = "S-Cs(OneDe)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [H,Cs] u0 {3,S} 6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, @@ -174,11 +175,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -189,11 +190,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -204,11 +205,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -219,11 +220,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -234,11 +235,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -249,11 +250,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -289,7 +290,7 @@ ) entry( - index = 23, + index = 20, label = "S-CdH", group = """ @@ -302,7 +303,7 @@ ) entry( - index = 24, + index = 21, label = "S-Cds(H)H", group = """ @@ -316,7 +317,7 @@ ) entry( - index = 25, + index = 22, label = "S-Cds(Cs)H", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 20, + index = 23, label = "S-CtH", group = """ @@ -342,7 +343,7 @@ ) entry( - index = 21, + index = 24, label = "S-CbH", group = """ @@ -354,7 +355,7 @@ ) entry( - index = 22, + index = 25, label = "S-COH", group = """ @@ -406,9 +407,9 @@ label = "S-HCs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs,O2s,S2s] u0 {3,S} 5 [H,Cs,O2s,S2s] u0 {3,S} 6 [H,Cs,O2s,S2s] u0 {3,S} @@ -485,16 +486,16 @@ 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Cs u0 {3,S} -5 O2s u0 {3,S} +5 O2s u0 {3,S} 6 H u0 {3,S} """, kinetics = None, ) entry( - index = 403, + index = 35, label = "S-HCs(CsSH)", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 H u0 {1,S} @@ -507,7 +508,7 @@ ) entry( - index = 35, + index = 36, label = "S-HCs(OneDe)", group = """ @@ -522,7 +523,7 @@ ) entry( - index = 36, + index = 37, label = "S-HCs(CdHH)", group = """ @@ -537,7 +538,7 @@ ) entry( - index = 37, + index = 38, label = "S-HCs(CdCsH)", group = """ @@ -552,7 +553,7 @@ ) entry( - index = 38, + index = 39, label = "S-HCs(CdCsCs)", group = """ @@ -567,7 +568,7 @@ ) entry( - index = 39, + index = 40, label = "S-HCs(CtHH)", group = """ @@ -582,7 +583,7 @@ ) entry( - index = 40, + index = 41, label = "S-HCs(CtCsH)", group = """ @@ -597,7 +598,7 @@ ) entry( - index = 41, + index = 42, label = "S-HCs(CtCsCs)", group = """ @@ -612,7 +613,7 @@ ) entry( - index = 42, + index = 43, label = "S-HCs(TwoDe)", group = """ @@ -627,7 +628,7 @@ ) entry( - index = 43, + index = 44, label = "S-HCs(ThreeDe)", group = """ @@ -642,7 +643,7 @@ ) entry( - index = 48, + index = 45, label = "S-HCd", group = """ @@ -655,7 +656,7 @@ ) entry( - index = 49, + index = 46, label = "S-HCds(H)", group = """ @@ -669,7 +670,7 @@ ) entry( - index = 50, + index = 47, label = "S-HCds(Cs)", group = """ @@ -683,7 +684,7 @@ ) entry( - index = 44, + index = 48, label = "S-HCt", group = """ @@ -695,7 +696,7 @@ ) entry( - index = 45, + index = 49, label = "S-HCb", group = """ @@ -707,7 +708,7 @@ ) entry( - index = 46, + index = 50, label = "S-HCO", group = """ @@ -719,7 +720,7 @@ ) entry( - index = 47, + index = 51, label = "S-HCO(H)", group = """ @@ -732,7 +733,7 @@ ) entry( - index = 51, + index = 52, label = "S-HCS", group = """ @@ -744,7 +745,7 @@ ) entry( - index = 52, + index = 53, label = "S-CC", group = """ @@ -756,7 +757,7 @@ ) entry( - index = 53, + index = 54, label = "S-CsCs", group = """ @@ -768,7 +769,7 @@ ) entry( - index = 54, + index = 55, label = "S-Cs(NonDe)Cs(NonDe)", group = """ @@ -786,7 +787,7 @@ ) entry( - index = 55, + index = 56, label = "S-Cs(HHH)Cs(HHH)", group = """ @@ -804,7 +805,7 @@ ) entry( - index = 56, + index = 57, label = "S-Cs(HHH)Cs(CsHH)", group = """ @@ -822,7 +823,7 @@ ) entry( - index = 57, + index = 58, label = "S-Cs(CsHH)Cs(HHH)", group = """ @@ -840,7 +841,7 @@ ) entry( - index = 58, + index = 59, label = "S-Cs(HHH)Cs(CsCsH)", group = """ @@ -858,7 +859,7 @@ ) entry( - index = 59, + index = 60, label = "S-Cs(CsCsH)Cs(HHH)", group = """ @@ -876,7 +877,7 @@ ) entry( - index = 60, + index = 61, label = "S-Cs(HHH)Cs(CsCsCs)", group = """ @@ -894,7 +895,7 @@ ) entry( - index = 61, + index = 62, label = "S-Cs(CsCsCs)Cs(HHH)", group = """ @@ -912,7 +913,7 @@ ) entry( - index = 62, + index = 63, label = "S-Cs(CsHH)Cs(CsHH)", group = """ @@ -930,7 +931,7 @@ ) entry( - index = 63, + index = 64, label = "S-Cs(CsHH)Cs(CsCsH)", group = """ @@ -948,7 +949,7 @@ ) entry( - index = 64, + index = 65, label = "S-Cs(CsCsH)Cs(CsHH)", group = """ @@ -966,7 +967,7 @@ ) entry( - index = 65, + index = 66, label = "S-Cs(CsHH)Cs(CsCsCs)", group = """ @@ -984,7 +985,7 @@ ) entry( - index = 66, + index = 67, label = "S-Cs(CsCsCs)Cs(CsHH)", group = """ @@ -1002,7 +1003,7 @@ ) entry( - index = 67, + index = 68, label = "S-Cs(CsCsH)Cs(CsCsH)", group = """ @@ -1020,7 +1021,7 @@ ) entry( - index = 68, + index = 69, label = "S-Cs(CsCsH)Cs(CsCsCs)", group = """ @@ -1038,7 +1039,7 @@ ) entry( - index = 69, + index = 70, label = "S-Cs(CsCsCs)Cs(CsCsH)", group = """ @@ -1056,7 +1057,7 @@ ) entry( - index = 70, + index = 71, label = "S-Cs(CsCsCs)Cs(CsCsCs)", group = """ @@ -1074,7 +1075,7 @@ ) entry( - index = 71, + index = 72, label = "S-Cs(NonDe)Cs(De)", group = """ @@ -1092,7 +1093,7 @@ ) entry( - index = 72, + index = 73, label = "S-Cs(NonDe)Cs(OneDe)", group = """ @@ -1110,7 +1111,7 @@ ) entry( - index = 73, + index = 74, label = "S-Cs(HHH)Cs(CdHH)", group = """ @@ -1128,7 +1129,7 @@ ) entry( - index = 74, + index = 75, label = "S-Cs(HHH)Cs(CdCsH)", group = """ @@ -1146,7 +1147,7 @@ ) entry( - index = 75, + index = 76, label = "S-Cs(HHH)Cs(CdCsCs)", group = """ @@ -1164,7 +1165,7 @@ ) entry( - index = 76, + index = 77, label = "S-Cs(HHH)Cs(CtHH)", group = """ @@ -1182,7 +1183,7 @@ ) entry( - index = 77, + index = 78, label = "S-Cs(HHH)Cs(CtCsH)", group = """ @@ -1200,7 +1201,7 @@ ) entry( - index = 78, + index = 79, label = "S-Cs(HHH)Cs(CtCsCs)", group = """ @@ -1218,7 +1219,7 @@ ) entry( - index = 79, + index = 80, label = "S-Cs(NonDe)Cs(TwoDe)", group = """ @@ -1236,7 +1237,7 @@ ) entry( - index = 80, + index = 81, label = "S-Cs(NonDe)Cs(ThreeDe)", group = """ @@ -1254,7 +1255,7 @@ ) entry( - index = 81, + index = 82, label = "S-Cs(De)Cs(NonDe)", group = """ @@ -1272,7 +1273,7 @@ ) entry( - index = 82, + index = 83, label = "S-Cs(OneDe)Cs(NonDe)", group = """ @@ -1290,7 +1291,7 @@ ) entry( - index = 83, + index = 84, label = "S-Cs(CdHH)Cs(HHH)", group = """ @@ -1308,7 +1309,7 @@ ) entry( - index = 84, + index = 85, label = "S-Cs(CdCsH)Cs(HHH)", group = """ @@ -1326,7 +1327,7 @@ ) entry( - index = 85, + index = 86, label = "S-Cs(CdCsCs)Cs(HHH)", group = """ @@ -1344,7 +1345,7 @@ ) entry( - index = 86, + index = 87, label = "S-Cs(CtHH)Cs(HHH)", group = """ @@ -1362,7 +1363,7 @@ ) entry( - index = 87, + index = 88, label = "S-Cs(CtCsH)Cs(HHH)", group = """ @@ -1380,7 +1381,7 @@ ) entry( - index = 88, + index = 89, label = "S-Cs(CtCsCs)Cs(HHH)", group = """ @@ -1398,7 +1399,7 @@ ) entry( - index = 89, + index = 90, label = "S-Cs(TwoDe)Cs(NonDe)", group = """ @@ -1416,7 +1417,7 @@ ) entry( - index = 90, + index = 91, label = "S-Cs(ThreeDe)Cs(NonDe)", group = """ @@ -1434,7 +1435,7 @@ ) entry( - index = 122, + index = 92, label = "S-CsCd", group = """ @@ -1447,7 +1448,7 @@ ) entry( - index = 123, + index = 93, label = "S-Cs(HHH)Cds(H)", group = """ @@ -1464,7 +1465,7 @@ ) entry( - index = 124, + index = 94, label = "S-Cs(CsHH)Cds(H)", group = """ @@ -1481,7 +1482,7 @@ ) entry( - index = 125, + index = 95, label = "S-Cs(CsCsH)Cds(H)", group = """ @@ -1498,7 +1499,7 @@ ) entry( - index = 126, + index = 96, label = "S-Cs(CsCsCs)Cds(H)", group = """ @@ -1515,7 +1516,7 @@ ) entry( - index = 127, + index = 97, label = "S-Cs(HHH)Cds(Cs)", group = """ @@ -1532,7 +1533,7 @@ ) entry( - index = 128, + index = 98, label = "S-Cs(CsHH)Cds(Cs)", group = """ @@ -1549,7 +1550,7 @@ ) entry( - index = 129, + index = 99, label = "S-Cs(CsCsH)Cds(Cs)", group = """ @@ -1566,7 +1567,7 @@ ) entry( - index = 130, + index = 100, label = "S-Cs(CsCsCs)Cds(Cs)", group = """ @@ -1583,7 +1584,7 @@ ) entry( - index = 131, + index = 101, label = "S-CdCs", group = """ @@ -1596,7 +1597,7 @@ ) entry( - index = 132, + index = 102, label = "S-Cds(H)Cs(HHH)", group = """ @@ -1613,7 +1614,7 @@ ) entry( - index = 133, + index = 103, label = "S-Cds(H)Cs(CsHH)", group = """ @@ -1630,7 +1631,7 @@ ) entry( - index = 134, + index = 104, label = "S-Cds(H)Cs(CsCsH)", group = """ @@ -1647,7 +1648,7 @@ ) entry( - index = 135, + index = 105, label = "S-Cds(H)Cs(CsCsCs)", group = """ @@ -1664,7 +1665,7 @@ ) entry( - index = 136, + index = 106, label = "S-Cds(Cs)Cs(HHH)", group = """ @@ -1681,7 +1682,7 @@ ) entry( - index = 137, + index = 107, label = "S-Cds(Cs)Cs(CsHH)", group = """ @@ -1698,7 +1699,7 @@ ) entry( - index = 138, + index = 108, label = "S-Cds(Cs)Cs(CsCsH)", group = """ @@ -1715,7 +1716,7 @@ ) entry( - index = 139, + index = 109, label = "S-Cds(Cs)Cs(CsCsCs)", group = """ @@ -1732,7 +1733,7 @@ ) entry( - index = 91, + index = 110, label = "S-CsCt", group = """ @@ -1744,7 +1745,7 @@ ) entry( - index = 92, + index = 111, label = "S-Cs(HHH)Ct", group = """ @@ -1759,7 +1760,7 @@ ) entry( - index = 93, + index = 112, label = "S-Cs(CsHH)Ct", group = """ @@ -1774,7 +1775,7 @@ ) entry( - index = 94, + index = 113, label = "S-Cs(CsCsH)Ct", group = """ @@ -1789,7 +1790,7 @@ ) entry( - index = 95, + index = 114, label = "S-Cs(CsCsCs)Ct", group = """ @@ -1804,7 +1805,7 @@ ) entry( - index = 96, + index = 115, label = "S-CtCs", group = """ @@ -1816,7 +1817,7 @@ ) entry( - index = 97, + index = 116, label = "S-CtCs(HHH)", group = """ @@ -1831,7 +1832,7 @@ ) entry( - index = 98, + index = 117, label = "S-CtCs(CsHH)", group = """ @@ -1846,7 +1847,7 @@ ) entry( - index = 99, + index = 118, label = "S-CtCs(CsCsH)", group = """ @@ -1861,7 +1862,7 @@ ) entry( - index = 100, + index = 119, label = "S-CtCs(CsCsCs)", group = """ @@ -1876,7 +1877,7 @@ ) entry( - index = 101, + index = 120, label = "S-CsCb", group = """ @@ -1888,7 +1889,7 @@ ) entry( - index = 102, + index = 121, label = "S-Cs(HHH)Cb", group = """ @@ -1903,7 +1904,7 @@ ) entry( - index = 103, + index = 122, label = "S-Cs(CsHH)Cb", group = """ @@ -1918,7 +1919,7 @@ ) entry( - index = 104, + index = 123, label = "S-Cs(CsCsH)Cb", group = """ @@ -1933,7 +1934,7 @@ ) entry( - index = 105, + index = 124, label = "S-Cs(CsCsCs)Cb", group = """ @@ -1948,7 +1949,7 @@ ) entry( - index = 106, + index = 125, label = "S-CbCs", group = """ @@ -1960,7 +1961,7 @@ ) entry( - index = 107, + index = 126, label = "S-CbCs(HHH)", group = """ @@ -1975,7 +1976,7 @@ ) entry( - index = 108, + index = 127, label = "S-CbCs(CsHH)", group = """ @@ -1990,7 +1991,7 @@ ) entry( - index = 109, + index = 128, label = "S-CbCs(CsCsH)", group = """ @@ -2005,7 +2006,7 @@ ) entry( - index = 110, + index = 129, label = "S-CbCs(CsCsCs)", group = """ @@ -2020,7 +2021,7 @@ ) entry( - index = 111, + index = 130, label = "S-CsCO", group = """ @@ -2032,7 +2033,7 @@ ) entry( - index = 112, + index = 131, label = "S-COCs", group = """ @@ -2044,7 +2045,7 @@ ) entry( - index = 140, + index = 132, label = "S-CsC=S", group = """ @@ -2056,7 +2057,7 @@ ) entry( - index = 141, + index = 133, label = "S-C=SCs", group = """ @@ -2068,7 +2069,7 @@ ) entry( - index = 154, + index = 134, label = "S-CdCd", group = """ @@ -2082,7 +2083,7 @@ ) entry( - index = 142, + index = 135, label = "S-CdCt", group = """ @@ -2095,7 +2096,7 @@ ) entry( - index = 143, + index = 136, label = "S-CtCd", group = """ @@ -2108,7 +2109,7 @@ ) entry( - index = 144, + index = 137, label = "S-CdCb", group = """ @@ -2121,7 +2122,7 @@ ) entry( - index = 145, + index = 138, label = "S-CbCd", group = """ @@ -2134,7 +2135,7 @@ ) entry( - index = 146, + index = 139, label = "S-CdCO", group = """ @@ -2147,7 +2148,7 @@ ) entry( - index = 147, + index = 140, label = "S-COCd", group = """ @@ -2160,7 +2161,7 @@ ) entry( - index = 155, + index = 141, label = "S-CdC=S", group = """ @@ -2173,7 +2174,7 @@ ) entry( - index = 156, + index = 142, label = "S-C=SCd", group = """ @@ -2186,7 +2187,7 @@ ) entry( - index = 113, + index = 143, label = "S-CtCt", group = """ @@ -2198,7 +2199,7 @@ ) entry( - index = 114, + index = 144, label = "S-CtCb", group = """ @@ -2210,7 +2211,7 @@ ) entry( - index = 115, + index = 145, label = "S-CbCt", group = """ @@ -2222,7 +2223,7 @@ ) entry( - index = 116, + index = 146, label = "S-CtCO", group = """ @@ -2234,7 +2235,7 @@ ) entry( - index = 117, + index = 147, label = "S-COCt", group = """ @@ -2270,7 +2271,7 @@ ) entry( - index = 118, + index = 150, label = "S-CbCb", group = """ @@ -2282,7 +2283,7 @@ ) entry( - index = 119, + index = 151, label = "S-CbCO", group = """ @@ -2294,7 +2295,7 @@ ) entry( - index = 120, + index = 152, label = "S-COCb", group = """ @@ -2306,7 +2307,7 @@ ) entry( - index = 150, + index = 153, label = "S-CbC=S", group = """ @@ -2318,7 +2319,7 @@ ) entry( - index = 151, + index = 154, label = "S-C=SCb", group = """ @@ -2330,7 +2331,7 @@ ) entry( - index = 121, + index = 155, label = "S-COCO", group = """ @@ -2342,7 +2343,7 @@ ) entry( - index = 152, + index = 156, label = "S-COC=S", group = """ @@ -2354,7 +2355,7 @@ ) entry( - index = 153, + index = 157, label = "S-C=SCO", group = """ @@ -2366,7 +2367,7 @@ ) entry( - index = 157, + index = 158, label = "S-C=SC=S", group = """ @@ -2378,7 +2379,7 @@ ) entry( - index = 158, + index = 159, label = "S-CS", group = """ @@ -2390,7 +2391,7 @@ ) entry( - index = 159, + index = 160, label = "S-CsSs", group = """ @@ -2402,7 +2403,7 @@ ) entry( - index = 160, + index = 161, label = "S-Cs(HHH)S2s(H)", group = """ @@ -2418,7 +2419,7 @@ ) entry( - index = 161, + index = 162, label = "S-Cs(CsHH)S2s(H)", group = """ @@ -2434,7 +2435,7 @@ ) entry( - index = 162, + index = 163, label = "S-Cs(CsCsH)S2s(H)", group = """ @@ -2450,7 +2451,7 @@ ) entry( - index = 163, + index = 164, label = "S-Cs(CsCsCs)S2s(H)", group = """ @@ -2466,7 +2467,7 @@ ) entry( - index = 164, + index = 165, label = "S-Cs(HHH)S2s(Cs)", group = """ @@ -2482,7 +2483,7 @@ ) entry( - index = 165, + index = 166, label = "S-Cs(CsHH)S2s(Cs)", group = """ @@ -2498,7 +2499,7 @@ ) entry( - index = 166, + index = 167, label = "S-Cs(CsCsH)S2s(Cs)", group = """ @@ -2514,7 +2515,7 @@ ) entry( - index = 167, + index = 168, label = "S-Cs(CsCsCs)S2s(Cs)", group = """ @@ -2530,7 +2531,7 @@ ) entry( - index = 168, + index = 169, label = "S-Cs(HHH)S2s(S2s)", group = """ @@ -2546,7 +2547,7 @@ ) entry( - index = 169, + index = 170, label = "S-Cs(CsHH)S2s(S2s)", group = """ @@ -2562,7 +2563,7 @@ ) entry( - index = 170, + index = 171, label = "S-Cs(CsCsH)S2s(S2s)", group = """ @@ -2578,7 +2579,7 @@ ) entry( - index = 171, + index = 172, label = "S-Cs(CsCsCs)S2s(S2s)", group = """ @@ -2594,7 +2595,7 @@ ) entry( - index = 175, + index = 173, label = "S-CdSs", group = """ @@ -2607,7 +2608,7 @@ ) entry( - index = 176, + index = 174, label = "S-Cds(H)S2s(H)", group = """ @@ -2622,7 +2623,7 @@ ) entry( - index = 177, + index = 175, label = "S-Cds(H)S2s(Cs)", group = """ @@ -2637,7 +2638,7 @@ ) entry( - index = 178, + index = 176, label = "S-Cds(H)S2s(S2s)", group = """ @@ -2652,7 +2653,7 @@ ) entry( - index = 179, + index = 177, label = "S-Cds(Cs)S2s(H)", group = """ @@ -2667,7 +2668,7 @@ ) entry( - index = 180, + index = 178, label = "S-Cds(Cs)S2s(Cs)", group = """ @@ -2682,7 +2683,7 @@ ) entry( - index = 181, + index = 179, label = "S-Cds(Cs)S2s(S2s)", group = """ @@ -2697,7 +2698,7 @@ ) entry( - index = 172, + index = 180, label = "S-CtSs", group = """ @@ -2709,7 +2710,7 @@ ) entry( - index = 173, + index = 181, label = "S-CbSs", group = """ @@ -2721,7 +2722,7 @@ ) entry( - index = 174, + index = 182, label = "S-COSs", group = """ @@ -2733,7 +2734,7 @@ ) entry( - index = 182, + index = 183, label = "S-C=SSs", group = """ @@ -2745,7 +2746,7 @@ ) entry( - index = 183, + index = 184, label = "S-SC", group = """ @@ -2757,7 +2758,7 @@ ) entry( - index = 184, + index = 185, label = "S-SsCs", group = """ @@ -2769,7 +2770,7 @@ ) entry( - index = 185, + index = 186, label = "S-S2s(H)Cs(HHH)", group = """ @@ -2785,7 +2786,7 @@ ) entry( - index = 186, + index = 187, label = "S-S2s(H)Cs(CsHH)", group = """ @@ -2801,7 +2802,7 @@ ) entry( - index = 187, + index = 188, label = "S-S2s(H)Cs(CsCsH)", group = """ @@ -2817,7 +2818,7 @@ ) entry( - index = 188, + index = 189, label = "S-S2s(H)Cs(CsCsCs)", group = """ @@ -2833,7 +2834,7 @@ ) entry( - index = 189, + index = 190, label = "S-S2s(Cs)Cs(HHH)", group = """ @@ -2849,7 +2850,7 @@ ) entry( - index = 190, + index = 191, label = "S-S2s(Cs)Cs(CsHH)", group = """ @@ -2865,7 +2866,7 @@ ) entry( - index = 191, + index = 192, label = "S-S2s(Cs)Cs(CsCsH)", group = """ @@ -2881,7 +2882,7 @@ ) entry( - index = 192, + index = 193, label = "S-S2s(Cs)Cs(CsCsCs)", group = """ @@ -2897,7 +2898,7 @@ ) entry( - index = 193, + index = 194, label = "S-S2s(S2s)Cs(HHH)", group = """ @@ -2913,7 +2914,7 @@ ) entry( - index = 194, + index = 195, label = "S-S2s(S2s)Cs(CsHH)", group = """ @@ -2929,7 +2930,7 @@ ) entry( - index = 195, + index = 196, label = "S-S2s(S2s)Cs(CsCsH)", group = """ @@ -2945,7 +2946,7 @@ ) entry( - index = 196, + index = 197, label = "S-S2s(S2s)Cs(CsCsCs)", group = """ @@ -2961,7 +2962,7 @@ ) entry( - index = 200, + index = 198, label = "S-SsCd", group = """ @@ -2974,7 +2975,7 @@ ) entry( - index = 201, + index = 199, label = "S-S2s(H)Cds(H)", group = """ @@ -2989,7 +2990,7 @@ ) entry( - index = 202, + index = 200, label = "S-S2s(Cs)Cds(H)", group = """ @@ -3004,7 +3005,7 @@ ) entry( - index = 203, + index = 201, label = "S-S2s(S2s)Cds(H)", group = """ @@ -3019,7 +3020,7 @@ ) entry( - index = 204, + index = 202, label = "S-S2s(H)Cds(Cs)", group = """ @@ -3034,7 +3035,7 @@ ) entry( - index = 205, + index = 203, label = "S-S2s(Cs)Cds(Cs)", group = """ @@ -3049,7 +3050,7 @@ ) entry( - index = 206, + index = 204, label = "S-S2s(S2s)Cds(Cs)", group = """ @@ -3064,7 +3065,7 @@ ) entry( - index = 197, + index = 205, label = "S-SsCt", group = """ @@ -3076,7 +3077,7 @@ ) entry( - index = 198, + index = 206, label = "S-SsCb", group = """ @@ -3088,7 +3089,7 @@ ) entry( - index = 199, + index = 207, label = "S-SsCO", group = """ @@ -3100,7 +3101,7 @@ ) entry( - index = 207, + index = 208, label = "S-SsC=S", group = """ @@ -3112,7 +3113,7 @@ ) entry( - index = 208, + index = 209, label = "S-SsH", group = """ @@ -3124,7 +3125,7 @@ ) entry( - index = 209, + index = 210, label = "S-S2s(H)H", group = """ @@ -3137,7 +3138,7 @@ ) entry( - index = 210, + index = 211, label = "S-S2s(Cs)H", group = """ @@ -3150,7 +3151,7 @@ ) entry( - index = 211, + index = 212, label = "S-S2s(S2s)H", group = """ @@ -3163,7 +3164,7 @@ ) entry( - index = 212, + index = 213, label = "S-HSs", group = """ @@ -3175,7 +3176,7 @@ ) entry( - index = 213, + index = 214, label = "S-HSs(H)", group = """ @@ -3188,7 +3189,7 @@ ) entry( - index = 214, + index = 215, label = "S-HSs(Cs)", group = """ @@ -3201,7 +3202,7 @@ ) entry( - index = 215, + index = 216, label = "S-HSs(S2s)", group = """ @@ -3214,7 +3215,7 @@ ) entry( - index = 216, + index = 217, label = "S-SsSs", group = """ @@ -3226,7 +3227,7 @@ ) entry( - index = 217, + index = 218, label = "S-S2s(H)S2s(H)", group = """ @@ -3240,7 +3241,7 @@ ) entry( - index = 218, + index = 219, label = "S-S2s(Cs)S2s(H)", group = """ @@ -3254,7 +3255,7 @@ ) entry( - index = 219, + index = 220, label = "S-S2s(H)S2s(Cs)", group = """ @@ -3268,7 +3269,7 @@ ) entry( - index = 220, + index = 221, label = "S-S2s(S2s)S2s(H)", group = """ @@ -3282,7 +3283,7 @@ ) entry( - index = 221, + index = 222, label = "S-S2s(H)S2s(S2s)", group = """ @@ -3296,7 +3297,7 @@ ) entry( - index = 222, + index = 223, label = "S-S2s(Cs)S2s(Cs)", group = """ @@ -3310,7 +3311,7 @@ ) entry( - index = 223, + index = 224, label = "S-S2s(Cs)S2s(S2s)", group = """ @@ -3324,7 +3325,7 @@ ) entry( - index = 224, + index = 225, label = "S-S2s(S2s)S2s(Cs)", group = """ @@ -3338,7 +3339,7 @@ ) entry( - index = 225, + index = 226, label = "S-S2s(S2s)S2s(S2s)", group = """ @@ -3364,7 +3365,7 @@ ) entry( - index = 337, + index = 228, label = "Y_2centeradjbirad", group = """ @@ -3386,7 +3387,7 @@ ) entry( - index = 338, + index = 230, label = "O2b", group = """ @@ -3397,7 +3398,7 @@ ) entry( - index = 339, + index = 231, label = "C2b", group = """ @@ -3408,7 +3409,7 @@ ) entry( - index = 334, + index = 232, label = "Y_1centerbirad", group = """ @@ -3418,7 +3419,7 @@ ) entry( - index = 335, + index = 233, label = "O_atom_triplet", group = """ @@ -3428,7 +3429,7 @@ ) entry( - index = 336, + index = 234, label = "CH2_triplet", group = """ @@ -3440,7 +3441,7 @@ ) entry( - index = 226, + index = 235, label = "HJ", group = """ @@ -3450,7 +3451,7 @@ ) entry( - index = 227, + index = 236, label = "CJ", group = """ @@ -3460,7 +3461,7 @@ ) entry( - index = 255, + index = 237, label = "CsJ", group = """ @@ -3473,7 +3474,7 @@ ) entry( - index = 256, + index = 238, label = "CsJ-HHH", group = """ @@ -3486,7 +3487,7 @@ ) entry( - index = 257, + index = 239, label = "CsJ-CsHH", group = """ @@ -3499,7 +3500,7 @@ ) entry( - index = 258, + index = 240, label = "CsJ-CsCsH", group = """ @@ -3512,7 +3513,7 @@ ) entry( - index = 259, + index = 241, label = "CsJ-CsCsCs", group = """ @@ -3525,76 +3526,76 @@ ) entry( - index = 260, + index = 242, label = "CsJ-OsHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 261, + index = 243, label = "CsJ-OsCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 262, + index = 244, label = "CsJ-OsCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 263, + index = 245, label = "CsJ-OsOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 264, + index = 246, label = "CsJ-OsOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 265, + index = 247, label = "CsJ-OsOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3603,7 +3604,7 @@ ) entry( - index = 266, + index = 248, label = "CsJ-SsHH", group = """ @@ -3616,7 +3617,7 @@ ) entry( - index = 267, + index = 249, label = "CsJ-SsCsH", group = """ @@ -3629,7 +3630,7 @@ ) entry( - index = 268, + index = 250, label = "CsJ-SsCsCs", group = """ @@ -3642,7 +3643,7 @@ ) entry( - index = 269, + index = 251, label = "CsJ-SsSsH", group = """ @@ -3655,7 +3656,7 @@ ) entry( - index = 270, + index = 252, label = "CsJ-SsSsCs", group = """ @@ -3668,7 +3669,7 @@ ) entry( - index = 271, + index = 253, label = "CsJ-SsSsSs", group = """ @@ -3681,20 +3682,20 @@ ) entry( - index = 272, + index = 254, label = "CsJ-OneDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 273, + index = 255, label = "CsJ-OneDeHH", group = """ @@ -3707,7 +3708,7 @@ ) entry( - index = 277, + index = 256, label = "CsJ-CdHH", group = """ @@ -3721,7 +3722,7 @@ ) entry( - index = 274, + index = 257, label = "CsJ-CtHH", group = """ @@ -3734,7 +3735,7 @@ ) entry( - index = 275, + index = 258, label = "CsJ-CbHH", group = """ @@ -3747,7 +3748,7 @@ ) entry( - index = 276, + index = 259, label = "CsJ-COHH", group = """ @@ -3760,7 +3761,7 @@ ) entry( - index = 278, + index = 260, label = "CsJ-C=SHH", group = """ @@ -3773,7 +3774,7 @@ ) entry( - index = 279, + index = 261, label = "CsJ-OneDeCsH", group = """ @@ -3786,7 +3787,7 @@ ) entry( - index = 283, + index = 262, label = "CsJ-CdCsH", group = """ @@ -3800,7 +3801,7 @@ ) entry( - index = 280, + index = 263, label = "CsJ-CtCsH", group = """ @@ -3813,7 +3814,7 @@ ) entry( - index = 281, + index = 264, label = "CsJ-CbCsH", group = """ @@ -3826,7 +3827,7 @@ ) entry( - index = 282, + index = 265, label = "CsJ-COCsH", group = """ @@ -3839,7 +3840,7 @@ ) entry( - index = 284, + index = 266, label = "CsJ-C=SCsH", group = """ @@ -3852,20 +3853,20 @@ ) entry( - index = 285, + index = 267, label = "CsJ-OneDeOsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 286, + index = 268, label = "CsJ-OneDeSsH", group = """ @@ -3878,7 +3879,7 @@ ) entry( - index = 287, + index = 269, label = "CsJ-OneDeCsCs", group = """ @@ -3891,7 +3892,7 @@ ) entry( - index = 291, + index = 270, label = "CsJ-CdCsCs", group = """ @@ -3905,7 +3906,7 @@ ) entry( - index = 288, + index = 271, label = "CsJ-CtCsCs", group = """ @@ -3918,7 +3919,7 @@ ) entry( - index = 289, + index = 272, label = "CsJ-CbCsCs", group = """ @@ -3931,7 +3932,7 @@ ) entry( - index = 290, + index = 273, label = "CsJ-COCsCs", group = """ @@ -3944,7 +3945,7 @@ ) entry( - index = 292, + index = 274, label = "CsJ-C=SCsCs", group = """ @@ -3957,20 +3958,20 @@ ) entry( - index = 293, + index = 275, label = "CsJ-OneDeOsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 294, + index = 276, label = "CsJ-OneDeSsCs", group = """ @@ -3983,33 +3984,33 @@ ) entry( - index = 295, + index = 277, label = "CsJ-OneDeOsOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 296, + index = 278, label = "CsJ-OneDeOsSs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 S2s u0 p2 c0 {1,S} """, kinetics = None, ) entry( - index = 297, + index = 279, label = "CsJ-OneDeSsSs", group = """ @@ -4022,20 +4023,20 @@ ) entry( - index = 298, + index = 280, label = "CsJ-TwoDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 299, + index = 281, label = "CsJ-TwoDeH", group = """ @@ -4048,7 +4049,7 @@ ) entry( - index = 312, + index = 282, label = "CsJ-CdCdH", group = """ @@ -4063,7 +4064,7 @@ ) entry( - index = 306, + index = 283, label = "CsJ-CdCtH", group = """ @@ -4077,7 +4078,7 @@ ) entry( - index = 307, + index = 284, label = "CsJ-CdCbH", group = """ @@ -4091,7 +4092,7 @@ ) entry( - index = 308, + index = 285, label = "CsJ-CdCOH", group = """ @@ -4105,7 +4106,7 @@ ) entry( - index = 313, + index = 286, label = "CsJ-CdC=SH", group = """ @@ -4119,7 +4120,7 @@ ) entry( - index = 300, + index = 287, label = "CsJ-CtCtH", group = """ @@ -4132,7 +4133,7 @@ ) entry( - index = 301, + index = 288, label = "CsJ-CtCbH", group = """ @@ -4145,7 +4146,7 @@ ) entry( - index = 302, + index = 289, label = "CsJ-CtCOH", group = """ @@ -4158,7 +4159,7 @@ ) entry( - index = 309, + index = 290, label = "CsJ-CtC=SH", group = """ @@ -4171,7 +4172,7 @@ ) entry( - index = 303, + index = 291, label = "CsJ-CbCbH", group = """ @@ -4184,7 +4185,7 @@ ) entry( - index = 304, + index = 292, label = "CsJ-CbCOH", group = """ @@ -4197,7 +4198,7 @@ ) entry( - index = 310, + index = 293, label = "CsJ-CbC=SH", group = """ @@ -4210,7 +4211,7 @@ ) entry( - index = 305, + index = 294, label = "CsJ-COCOH", group = """ @@ -4223,7 +4224,7 @@ ) entry( - index = 311, + index = 295, label = "CsJ-COC=SH", group = """ @@ -4236,7 +4237,7 @@ ) entry( - index = 314, + index = 296, label = "CsJ-C=SC=SH", group = """ @@ -4249,7 +4250,7 @@ ) entry( - index = 315, + index = 297, label = "CsJ-TwoDeCs", group = """ @@ -4262,7 +4263,7 @@ ) entry( - index = 328, + index = 298, label = "CsJ-CdCdCs", group = """ @@ -4277,7 +4278,7 @@ ) entry( - index = 322, + index = 299, label = "CsJ-CdCtCs", group = """ @@ -4291,7 +4292,7 @@ ) entry( - index = 323, + index = 300, label = "CsJ-CdCbCs", group = """ @@ -4305,7 +4306,7 @@ ) entry( - index = 324, + index = 301, label = "CsJ-CdCOCs", group = """ @@ -4319,7 +4320,7 @@ ) entry( - index = 329, + index = 302, label = "CsJ-CdC=SCs", group = """ @@ -4333,7 +4334,7 @@ ) entry( - index = 316, + index = 303, label = "CsJ-CtCtCs", group = """ @@ -4346,7 +4347,7 @@ ) entry( - index = 317, + index = 304, label = "CsJ-CtCbCs", group = """ @@ -4359,7 +4360,7 @@ ) entry( - index = 318, + index = 305, label = "CsJ-CtCOCs", group = """ @@ -4372,7 +4373,7 @@ ) entry( - index = 325, + index = 306, label = "CsJ-CtC=SCs", group = """ @@ -4385,7 +4386,7 @@ ) entry( - index = 319, + index = 307, label = "CsJ-CbCbCs", group = """ @@ -4398,7 +4399,7 @@ ) entry( - index = 320, + index = 308, label = "CsJ-CbCOCs", group = """ @@ -4411,7 +4412,7 @@ ) entry( - index = 326, + index = 309, label = "CsJ-CbC=SCs", group = """ @@ -4424,7 +4425,7 @@ ) entry( - index = 321, + index = 310, label = "CsJ-COCOCs", group = """ @@ -4437,7 +4438,7 @@ ) entry( - index = 327, + index = 311, label = "CsJ-COC=SCs", group = """ @@ -4450,7 +4451,7 @@ ) entry( - index = 330, + index = 312, label = "CsJ-C=SC=SCs", group = """ @@ -4463,33 +4464,33 @@ ) entry( - index = 331, + index = 313, label = "CsJ-TwoDeOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 332, + index = 314, label = "CsJ-TwoDeSs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S2s u0 p2 c0 {1,S} +4 S2s u0 p2 c0 {1,S} """, kinetics = None, ) entry( - index = 333, + index = 315, label = "CsJ-ThreeDe", group = """ @@ -4502,7 +4503,7 @@ ) entry( - index = 230, + index = 316, label = "CdsJ", group = """ @@ -4514,7 +4515,7 @@ ) entry( - index = 231, + index = 317, label = "CdsJ-H", group = """ @@ -4526,7 +4527,7 @@ ) entry( - index = 232, + index = 318, label = "CdsJ-Cs", group = """ @@ -4538,7 +4539,7 @@ ) entry( - index = 238, + index = 319, label = "CdsJ-Cd", group = """ @@ -4551,7 +4552,7 @@ ) entry( - index = 233, + index = 320, label = "CdsJ-Ct", group = """ @@ -4563,7 +4564,7 @@ ) entry( - index = 234, + index = 321, label = "CdsJ-Cb", group = """ @@ -4575,7 +4576,7 @@ ) entry( - index = 235, + index = 322, label = "CdsJ-CO", group = """ @@ -4587,7 +4588,7 @@ ) entry( - index = 239, + index = 323, label = "CdsJ-C=S", group = """ @@ -4599,19 +4600,19 @@ ) entry( - index = 236, + index = 324, label = "CdsJ-O2s", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 237, + index = 325, label = "CdsJ-S2s", group = """ @@ -4623,7 +4624,7 @@ ) entry( - index = 229, + index = 326, label = "CtJ", group = """ @@ -4634,7 +4635,7 @@ ) entry( - index = 228, + index = 327, label = "CbJ", group = """ @@ -4644,7 +4645,7 @@ ) entry( - index = 240, + index = 328, label = "C=SJ", group = """ @@ -4655,7 +4656,7 @@ ) entry( - index = 241, + index = 329, label = "C=SJ-H", group = """ @@ -4666,7 +4667,7 @@ ) entry( - index = 242, + index = 330, label = "C=SJ-Cs", group = """ @@ -4677,7 +4678,7 @@ ) entry( - index = 248, + index = 331, label = "C=SJ-Cd", group = """ @@ -4689,7 +4690,7 @@ ) entry( - index = 243, + index = 332, label = "C=SJ-Ct", group = """ @@ -4700,7 +4701,7 @@ ) entry( - index = 244, + index = 333, label = "C=SJ-Cb", group = """ @@ -4711,7 +4712,7 @@ ) entry( - index = 245, + index = 334, label = "C=SJ-CO", group = """ @@ -4722,7 +4723,7 @@ ) entry( - index = 249, + index = 335, label = "C=SJ-C=S", group = """ @@ -4733,18 +4734,18 @@ ) entry( - index = 246, + index = 336, label = "C=SJ-O2s", group = """ -1 *3 CS u1 {2,S} +1 *3 CS u1 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 247, + index = 337, label = "C=SJ-S2s", group = """ @@ -4755,7 +4756,7 @@ ) entry( - index = 250, + index = 338, label = "CO_rad", group = """ @@ -4767,7 +4768,7 @@ ) entry( - index = 251, + index = 339, label = "CO_pri_rad", group = """ @@ -4779,7 +4780,7 @@ ) entry( - index = 252, + index = 340, label = "CO_sec_rad", group = """ @@ -4791,7 +4792,7 @@ ) entry( - index = 253, + index = 341, label = "CO_rad/NonDe", group = """ @@ -4803,7 +4804,7 @@ ) entry( - index = 254, + index = 342, label = "CO_rad/OneDe", group = """ @@ -4815,7 +4816,7 @@ ) entry( - index = 340, + index = 343, label = "O_rad", group = """ @@ -4826,7 +4827,7 @@ ) entry( - index = 341, + index = 344, label = "O_pri_rad", group = """ @@ -4837,7 +4838,7 @@ ) entry( - index = 342, + index = 345, label = "O_sec_rad", group = """ @@ -4848,7 +4849,7 @@ ) entry( - index = 343, + index = 346, label = "O_rad/NonDeC", group = """ @@ -4859,7 +4860,7 @@ ) entry( - index = 344, + index = 347, label = "O_rad/NonDeO", group = """ @@ -4870,7 +4871,7 @@ ) entry( - index = 345, + index = 348, label = "O_rad/OneDe", group = """ @@ -4881,7 +4882,7 @@ ) entry( - index = 346, + index = 349, label = "SJ", group = """ @@ -4891,7 +4892,7 @@ ) entry( - index = 347, + index = 350, label = "SsJ", group = """ @@ -4902,7 +4903,7 @@ ) entry( - index = 348, + index = 351, label = "SsJ-H", group = """ @@ -4913,7 +4914,7 @@ ) entry( - index = 349, + index = 352, label = "SsJ-Cs", group = """ @@ -4924,7 +4925,7 @@ ) entry( - index = 350, + index = 353, label = "SsJ-S2s", group = """ @@ -4935,7 +4936,7 @@ ) entry( - index = 351, + index = 354, label = "SsJ-OneDe", group = """ @@ -4958,7 +4959,7 @@ ) entry( - index = 352, + index = 356, label = "SsJ-Ct", group = """ @@ -4969,7 +4970,7 @@ ) entry( - index = 353, + index = 357, label = "SsJ-Cb", group = """ @@ -4980,7 +4981,7 @@ ) entry( - index = 354, + index = 358, label = "SsJ-CO", group = """ @@ -4991,7 +4992,7 @@ ) entry( - index = 356, + index = 359, label = "SsJ-C=S", group = """ diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index 7d18896b1e..0678dfd72a 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -167,7 +167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -182,7 +182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -197,7 +197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -212,7 +212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -227,7 +227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -242,7 +242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -257,7 +257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -272,7 +272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -287,7 +287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -302,7 +302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -317,7 +317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -332,7 +332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -347,7 +347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -362,7 +362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -377,7 +377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -392,7 +392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -407,7 +407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -422,7 +422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -437,7 +437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -452,7 +452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -467,7 +467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -482,7 +482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -497,7 +497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -512,7 +512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -527,7 +527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -542,7 +542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -557,7 +557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -572,7 +572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -587,7 +587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -602,7 +602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -617,7 +617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -632,7 +632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -647,7 +647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -662,7 +662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -677,7 +677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -692,7 +692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -707,7 +707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -722,7 +722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -737,7 +737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -752,7 +752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -767,7 +767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -782,7 +782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -797,7 +797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -812,7 +812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -827,7 +827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -842,7 +842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -857,7 +857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -872,7 +872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -887,7 +887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -902,7 +902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -917,7 +917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -932,7 +932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -947,7 +947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -962,7 +962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -977,7 +977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -992,7 +992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1007,7 +1007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1022,7 +1022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1037,7 +1037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1052,7 +1052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1067,7 +1067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1082,7 +1082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1097,7 +1097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1112,7 +1112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1127,7 +1127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1142,7 +1142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1157,7 +1157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1172,7 +1172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1187,7 +1187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1202,7 +1202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1217,7 +1217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1232,7 +1232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1247,7 +1247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1262,7 +1262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1277,7 +1277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1292,7 +1292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1307,7 +1307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1322,7 +1322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1337,7 +1337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1352,7 +1352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1367,7 +1367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1382,7 +1382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1397,7 +1397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1412,7 +1412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1427,7 +1427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1442,7 +1442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1457,7 +1457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1472,7 +1472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1487,7 +1487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1502,7 +1502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1517,7 +1517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1532,7 +1532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1547,7 +1547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1562,7 +1562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1577,7 +1577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1592,7 +1592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1607,7 +1607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1622,7 +1622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1637,7 +1637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1652,7 +1652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1667,7 +1667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1682,7 +1682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1697,7 +1697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1712,7 +1712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1727,7 +1727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1742,7 +1742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1757,7 +1757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1772,7 +1772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1787,7 +1787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1802,7 +1802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1817,7 +1817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1832,7 +1832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1847,7 +1847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1862,7 +1862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1877,7 +1877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1892,7 +1892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1907,7 +1907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1922,7 +1922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1937,7 +1937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1952,7 +1952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1967,7 +1967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1982,7 +1982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -1997,7 +1997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2012,7 +2012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2027,7 +2027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2042,7 +2042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2057,7 +2057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2072,7 +2072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2087,7 +2087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2102,7 +2102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2117,7 +2117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2132,7 +2132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2147,7 +2147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2162,7 +2162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2177,7 +2177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2192,7 +2192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2207,7 +2207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2222,7 +2222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2237,7 +2237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2252,7 +2252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2267,7 +2267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2282,7 +2282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2297,7 +2297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2312,7 +2312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2327,7 +2327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2342,7 +2342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2357,7 +2357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2372,7 +2372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2387,7 +2387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2402,7 +2402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""based on 157""", ) @@ -2417,7 +2417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""based on CAC's 131 calc""", ) @@ -2432,7 +2432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC CBS-QB3, HO approx""", ) @@ -2447,7 +2447,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index e235de08c0..7f109b3bd2 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -9,6 +9,7 @@ template(reactants=["O-RR_or_RRrad", "YJ"], products=["O-RR_or_RRrad", "YJ"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -17,73 +18,73 @@ ]) entry( - index = 1, + index = 0, label = "O-RR_or_RRrad", group = "OR{O-RR, O-RRrad}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = "OR{Y_2centeradjbirad, HJ, CJ, OJ, Y_1centerbirad, NJ, SJ}", kinetics = None, ) entry( - index = 3, + index = 2, label = "O-RR", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 R u0 {1,S} -3 R u0 {1,S} +2 *2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "O-HH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "O-CH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 C u0 {1,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "O-CsH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "O-Cs(NonDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -94,71 +95,71 @@ ) entry( - index = 8, + index = 7, label = "O-Cs(HHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "O-Cs(CsHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "O-Cs(CsCsH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "O-Cs(CsCsCs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "O-Cs(OneDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -169,101 +170,101 @@ ) entry( - index = 13, + index = 12, label = "O-Cs(CdHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 14, + index = 13, label = "O-Cs(CdCsH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "O-Cs(CdCsCs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 16, + index = 15, label = "O-Cs(CtHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 17, + index = 16, label = "O-Cs(CtCsH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "O-Cs(CtCsCs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "O-Cs(TwoDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -274,11 +275,11 @@ ) entry( - index = 20, + index = 19, label = "O-Cs(ThreeDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [Cd,CO,CS,Ct,Cb] u0 {3,S} @@ -289,37 +290,37 @@ ) entry( - index = 21, + index = 20, label = "O-CtH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "O-CbH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 22, label = "O-COH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -330,8 +331,8 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} +2 *2 H u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) @@ -342,9 +343,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -355,10 +356,10 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) @@ -369,44 +370,44 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "O-HC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 C u0 {1,S} +2 H u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "O-HCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "O-HCs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -417,71 +418,71 @@ ) entry( - index = 31, + index = 30, label = "O-HCs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 32, + index = 31, label = "O-HCs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 33, + index = 32, label = "O-HCs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 34, + index = 33, label = "O-HCs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 35, + index = 34, label = "O-HCs(OneDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -492,101 +493,101 @@ ) entry( - index = 36, + index = 35, label = "O-HCs(CdHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 37, + index = 36, label = "O-HCs(CdCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 38, + index = 37, label = "O-HCs(CdCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 39, + index = 38, label = "O-HCs(CtHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 40, + index = 39, label = "O-HCs(CtCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 41, + index = 40, label = "O-HCs(CtCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 42, + index = 41, label = "O-HCs(TwoDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -597,11 +598,11 @@ ) entry( - index = 43, + index = 42, label = "O-HCs(ThreeDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [Cd,CO,CS,Ct,Cb] u0 {3,S} @@ -612,37 +613,37 @@ ) entry( - index = 44, + index = 43, label = "O-HCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ct u0 {1,S} +2 H u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 45, + index = 44, label = "O-HCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cb u0 {1,S} +2 H u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 46, + index = 45, label = "O-HCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CO u0 {1,S} +2 H u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -653,8 +654,8 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CS u0 {1,S} +2 H u0 {1,S} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -665,9 +666,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -678,10 +679,10 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) @@ -692,44 +693,44 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 51, + index = 50, label = "O-CC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 C u0 {1,S} -3 C u0 {1,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 52, + index = 51, label = "O-CsCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 *2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 53, + index = 52, label = "O-Cs(NonDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -743,299 +744,299 @@ ) entry( - index = 54, + index = 53, label = "O-Cs(HHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 55, + index = 54, label = "O-Cs(HHH)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 56, + index = 55, label = "O-Cs(CsHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 57, + index = 56, label = "O-Cs(HHH)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 58, + index = 57, label = "O-Cs(CsCsH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 59, + index = 58, label = "O-Cs(HHH)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 60, + index = 59, label = "O-Cs(CsCsCs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 61, + index = 60, label = "O-Cs(CsHH)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 62, + index = 61, label = "O-Cs(CsHH)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 63, + index = 62, label = "O-Cs(CsCsH)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 64, + index = 63, label = "O-Cs(CsHH)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 65, + index = 64, label = "O-Cs(CsCsCs)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 66, + index = 65, label = "O-Cs(CsCsH)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 67, + index = 66, label = "O-Cs(CsCsH)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 68, + index = 67, label = "O-Cs(CsCsCs)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 69, + index = 68, label = "O-Cs(CsCsCs)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 70, + index = 69, label = "O-Cs(NonDe)Cs(De)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1049,11 +1050,11 @@ ) entry( - index = 71, + index = 70, label = "O-Cs(NonDe)Cs(OneDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1067,119 +1068,119 @@ ) entry( - index = 72, + index = 71, label = "O-Cs(HHH)Cs(CdHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 73, + index = 72, label = "O-Cs(HHH)Cs(CdCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 74, + index = 73, label = "O-Cs(HHH)Cs(CdCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 75, + index = 74, label = "O-Cs(HHH)Cs(CtHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 76, + index = 75, label = "O-Cs(HHH)Cs(CtCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 77, + index = 76, label = "O-Cs(HHH)Cs(CtCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 78, + index = 77, label = "O-Cs(NonDe)Cs(TwoDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1193,11 +1194,11 @@ ) entry( - index = 79, + index = 78, label = "O-Cs(NonDe)Cs(ThreeDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1211,11 +1212,11 @@ ) entry( - index = 80, + index = 79, label = "O-Cs(De)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1229,11 +1230,11 @@ ) entry( - index = 81, + index = 80, label = "O-Cs(OneDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1247,119 +1248,119 @@ ) entry( - index = 82, + index = 81, label = "O-Cs(CdHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 83, + index = 82, label = "O-Cs(CdCsH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 84, + index = 83, label = "O-Cs(CdCsCs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 85, + index = 84, label = "O-Cs(CtHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 86, + index = 85, label = "O-Cs(CtCsH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 87, + index = 86, label = "O-Cs(CtCsCs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 88, + index = 87, label = "O-Cs(TwoDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1373,11 +1374,11 @@ ) entry( - index = 89, + index = 88, label = "O-Cs(ThreeDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1391,301 +1392,301 @@ ) entry( - index = 90, + index = 89, label = "O-CsCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 91, + index = 90, label = "O-Cs(HHH)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 92, + index = 91, label = "O-Cs(CsHH)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 93, + index = 92, label = "O-Cs(CsCsH)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 94, + index = 93, label = "O-Cs(CsCsCs)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 95, + index = 94, label = "O-CtCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 96, + index = 95, label = "O-CtCs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 97, + index = 96, label = "O-CtCs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 98, + index = 97, label = "O-CtCs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 99, + index = 98, label = "O-CtCs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 100, + index = 99, label = "O-CsCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 101, + index = 100, label = "O-Cs(HHH)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 102, + index = 101, label = "O-Cs(CsHH)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 103, + index = 102, label = "O-Cs(CsCsH)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 104, + index = 103, label = "O-Cs(CsCsCs)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 105, + index = 104, label = "O-CbCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 106, + index = 105, label = "O-CbCs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 107, + index = 106, label = "O-CbCs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 108, + index = 107, label = "O-CbCs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 109, + index = 108, label = "O-CbCs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 110, + index = 109, label = "O-CsCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cs u0 {1,S} +2 *2 CO u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1696,8 +1697,8 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cs u0 {1,S} +2 *2 CS u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1708,174 +1709,174 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cs u0 {1,S} +2 CO u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 111, + index = 112, label = "O-CSCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cs u0 {1,S} +2 CS u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 112, + index = 113, label = "O-CtCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Ct u0 {1,S} +2 *2 Ct u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 113, + index = 114, label = "O-CtCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Ct u0 {1,S} +2 *2 Cb u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 114, + index = 115, label = "O-CbCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Ct u0 {1,S} +2 Cb u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 115, + index = 116, label = "O-CtCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Ct u0 {1,S} +2 *2 CO u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 115, + index = 117, label = "O-CtCS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Ct u0 {1,S} +2 *2 CS u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 118, label = "O-COCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Ct u0 {1,S} +2 CO u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 119, label = "O-CSCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Ct u0 {1,S} +2 CS u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 117, + index = 120, label = "O-CbCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cb u0 {1,S} +2 *2 Cb u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 118, + index = 121, label = "O-CbCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cb u0 {1,S} +2 *2 CO u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 118, + index = 122, label = "O-CbCS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cb u0 {1,S} +2 *2 CS u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 119, + index = 123, label = "O-COCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cb u0 {1,S} +2 CO u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 119, + index = 124, label = "O-CSCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cb u0 {1,S} +2 CS u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 120, + index = 125, label = "O-COCO", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 CO u0 {1,S} 3 [CO,CS] u0 {1,S} """, @@ -1883,11 +1884,11 @@ ) entry( - index = 120, + index = 126, label = "O-CSCS", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 CS u0 {1,S} 3 [CO,CS] u0 {1,S} """, @@ -1895,403 +1896,403 @@ ) entry( - index = 121, + index = 127, label = "O-CsCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} -4 C u0 {2,D} +2 *2 Cd u0 {1,S} {4,D} +3 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( - index = 122, + index = 128, label = "O-Cs(HHH)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 123, + index = 129, label = "O-Cs(CsHH)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 124, + index = 130, label = "O-Cs(CsCsH)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 125, + index = 131, label = "O-Cs(CsCsCs)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 126, + index = 132, label = "O-Cs(HHH)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 127, + index = 133, label = "O-Cs(CsHH)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 128, + index = 134, label = "O-Cs(CsCsH)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 129, + index = 135, label = "O-Cs(CsCsCs)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 130, + index = 136, label = "O-CdCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Cs u0 {1,S} -4 C u0 {2,D} +2 Cd u0 {1,S} {4,D} +3 *2 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( - index = 131, + index = 137, label = "O-Cds(H)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 132, + index = 138, label = "O-Cds(H)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 133, + index = 139, label = "O-Cds(H)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 134, + index = 140, label = "O-Cds(H)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 135, + index = 141, label = "O-Cds(Cs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 136, + index = 142, label = "O-Cds(Cs)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 137, + index = 143, label = "O-Cds(Cs)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 138, + index = 144, label = "O-Cds(Cs)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 141, + index = 145, label = "O-CdCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Ct u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 142, + index = 146, label = "O-CtCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Ct u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 143, + index = 147, label = "O-CdCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cb u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 144, + index = 148, label = "O-CbCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cb u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 145, + index = 149, label = "O-CdCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 CO u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 145, + index = 150, label = "O-CdCS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 CS u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 146, + index = 151, label = "O-COCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 CO u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 146, + index = 152, label = "O-CSCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 CS u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2302,653 +2303,653 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 1057, - label = "O-CSulfur", - group = -""" -1 *1 O2s u0 {2,S} {3,S} -2 *2 S u0 {1,S} -3 C u0 {1,S} +2 *2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 157, + index = 154, label = "O-CS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 O u0 {1,S} -3 C u0 {1,S} +2 *2 O u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 158, + index = 155, label = "O-COss", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 159, + index = 156, label = "O-Cs(HHH)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 160, + index = 157, label = "O-Cs(CsHH)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 161, + index = 158, label = "O-Cs(CsCsH)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 162, + index = 159, label = "O-Cs(CsCsCs)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 163, + index = 160, label = "O-Cs(HHH)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 164, + index = 161, label = "O-Cs(CsHH)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 165, + index = 162, label = "O-Cs(CsCsH)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 166, + index = 163, label = "O-Cs(CsCsCs)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 167, + index = 164, label = "O-Cs(HHH)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 168, + index = 165, label = "O-Cs(CsHH)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 169, + index = 166, label = "O-Cs(CsCsH)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 170, + index = 167, label = "O-Cs(CsCsCs)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 171, + index = 168, label = "O-CtOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Ct u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 172, + index = 169, label = "O-CbOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Cb u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 173, + index = 170, label = "O-COOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 CO u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) entry( - index = 173, + index = 171, label = "O-CSOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 CS u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) entry( - index = 174, + index = 172, label = "O-CdOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 175, + index = 173, label = "O-Cds(H)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 176, + index = 174, label = "O-Cds(H)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 177, + index = 175, label = "O-Cds(H)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 178, + index = 176, label = "O-Cds(Cs)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 179, + index = 177, label = "O-Cds(Cs)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 180, + index = 178, label = "O-Cds(Cs)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 1082, + index = 179, + label = "O-CSulfur", + group = +""" +1 *1 O2s u0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 180, label = "O-SulfurC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 S u0 {1,S} -3 *2 C u0 {1,S} +2 S u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( - index = 182, + index = 181, label = "O-SC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 O u0 {1,S} -3 *2 C u0 {1,S} +2 O u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( - index = 183, + index = 182, label = "O-OsCs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Cs u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 184, + index = 183, label = "O-O2s(H)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 185, + index = 184, label = "O-O2s(H)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 186, + index = 185, label = "O-O2s(H)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 187, + index = 186, label = "O-O2s(H)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 188, + index = 187, label = "O-O2s(Cs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 189, + index = 188, label = "O-O2s(Cs)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 190, + index = 189, label = "O-O2s(Cs)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 191, + index = 190, label = "O-O2s(Cs)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 192, + index = 191, label = "O-O2s(O2s)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 193, + index = 192, label = "O-O2s(O2s)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 194, + index = 193, label = "O-O2s(O2s)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 195, + index = 194, label = "O-O2s(O2s)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 196, + index = 195, label = "O-OsCt", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Ct u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 197, + index = 196, label = "O-OsCb", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Cb u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 198, + index = 197, label = "O-OsCO", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 CO u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -2960,7 +2961,7 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 CS u0 {1,S} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -2972,8 +2973,8 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2985,10 +2986,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -3000,10 +3001,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -3015,9 +3016,9 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, @@ -3030,10 +3031,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -3045,10 +3046,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -3060,59 +3061,59 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 207, + index = 206, label = "O-OsH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 208, + index = 207, label = "O-O2s(H)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} {4,S} -4 H u0 {3,S} +4 H u0 {3,S} """, kinetics = None, ) entry( - index = 209, + index = 208, label = "O-O2s(Cs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 210, + index = 209, label = "O-O2s(O2s)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} """, @@ -3120,50 +3121,50 @@ ) entry( - index = 211, + index = 210, label = "O-HOs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 212, + index = 211, label = "O-HOs(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} {4,S} -4 H u0 {3,S} +4 H u0 {3,S} """, kinetics = None, ) entry( - index = 213, + index = 212, label = "O-HOs(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 214, + index = 213, label = "O-HOs(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} """, @@ -3171,7 +3172,7 @@ ) entry( - index = 215, + index = 214, label = "O-OsOs", group = """ @@ -3183,49 +3184,49 @@ ) entry( - index = 216, + index = 215, label = "O-O2s(H)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 H u0 {3,S} -5 H u0 {2,S} +4 H u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 217, + index = 216, label = "O-O2s(Cs)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +4 Cs u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 218, + index = 217, label = "O-O2s(H)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {5,S} 3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +4 Cs u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 219, + index = 218, label = "O-O2s(O2s)O2s(H)", group = """ @@ -3233,13 +3234,13 @@ 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} -5 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 220, + index = 219, label = "O-O2s(H)O2s(O2s)", group = """ @@ -3247,55 +3248,55 @@ 2 O2s u0 {1,S} {5,S} 3 *2 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} -5 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 221, + index = 220, label = "O-O2s(Cs)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 Cs u0 {2,S} +4 Cs u0 {3,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 222, + index = 221, label = "O-O2s(Cs)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} 5 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 223, + index = 222, label = "O-O2s(O2s)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {5,S} 3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} 5 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 224, + index = 223, label = "O-O2s(O2s)O2s(O2s)", group = """ @@ -3309,19 +3310,63 @@ ) entry( - index = 225, + index = 224, label = "O-RRrad", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 R!H u1 {1,S} -3 R u0 {1,S} +1 *1 O2s u0 {2,S} {3,S} +2 *2 R!H u1 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 225, + label = "Y_2centeradjbirad", + group = +""" +1 *3 [O2s,Ct,S2s] u1 {2,[S,T]} +2 [O2s,Ct,S2s] u1 {1,[S,T]} +""", + kinetics = None, +) + +entry( + index = 226, + label = "O2b", + group = +""" +1 *3 O2s u1 {2,S} +2 O2s u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "C2b", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u1 {1,T} +""", + kinetics = None, +) + +entry( + index = 228, + label = "S2b", + group = +""" +1 *3 S2s u1 {2,S} +2 S2s u1 {1,S} """, kinetics = None, ) entry( - index = 226, + index = 229, label = "Y_1centerbirad", group = """ @@ -3331,7 +3376,7 @@ ) entry( - index = 227, + index = 230, label = "HJ", group = """ @@ -3341,7 +3386,7 @@ ) entry( - index = 228, + index = 231, label = "CJ", group = """ @@ -3351,7 +3396,7 @@ ) entry( - index = 229, + index = 232, label = "CbJ", group = """ @@ -3361,7 +3406,7 @@ ) entry( - index = 230, + index = 233, label = "CtJ", group = """ @@ -3372,7 +3417,7 @@ ) entry( - index = 231, + index = 234, label = "CdsJ", group = """ @@ -3384,7 +3429,7 @@ ) entry( - index = 232, + index = 235, label = "CdsJ-H", group = """ @@ -3396,7 +3441,7 @@ ) entry( - index = 233, + index = 236, label = "CdsJ-Cs", group = """ @@ -3408,7 +3453,7 @@ ) entry( - index = 234, + index = 237, label = "CdsJ-Ct", group = """ @@ -3420,7 +3465,7 @@ ) entry( - index = 235, + index = 238, label = "CdsJ-Cb", group = """ @@ -3432,7 +3477,7 @@ ) entry( - index = 236, + index = 239, label = "CdsJ-CO", group = """ @@ -3444,7 +3489,7 @@ ) entry( - index = 236, + index = 240, label = "CdsJ-CS", group = """ @@ -3456,19 +3501,19 @@ ) entry( - index = 238, + index = 241, label = "CdsJ-O2s", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 239, + index = 242, label = "CdsJ-Cd", group = """ @@ -3481,7 +3526,7 @@ ) entry( - index = 241, + index = 243, label = "C=OJ", group = """ @@ -3492,7 +3537,7 @@ ) entry( - index = 242, + index = 244, label = "C=OJ-H", group = """ @@ -3503,7 +3548,7 @@ ) entry( - index = 243, + index = 245, label = "C=OJ-Cs", group = """ @@ -3514,7 +3559,7 @@ ) entry( - index = 244, + index = 246, label = "C=OJ-Ct", group = """ @@ -3525,7 +3570,7 @@ ) entry( - index = 245, + index = 247, label = "C=OJ-Cb", group = """ @@ -3536,7 +3581,7 @@ ) entry( - index = 246, + index = 248, label = "C=OJ-CO", group = """ @@ -3547,7 +3592,7 @@ ) entry( - index = 246, + index = 249, label = "C=OJ-CS", group = """ @@ -3558,18 +3603,18 @@ ) entry( - index = 248, + index = 250, label = "C=OJ-O2s", group = """ -1 *3 CO u1 {2,S} +1 *3 CO u1 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 249, + index = 251, label = "C=OJ-Cd", group = """ @@ -3581,7 +3626,7 @@ ) entry( - index = 400, + index = 252, label = "C=SJ", group = """ @@ -3592,7 +3637,7 @@ ) entry( - index = 401, + index = 253, label = "C=SJ-H", group = """ @@ -3603,7 +3648,7 @@ ) entry( - index = 402, + index = 254, label = "C=SJ-Cs", group = """ @@ -3614,7 +3659,7 @@ ) entry( - index = 403, + index = 255, label = "C=SJ-Ct", group = """ @@ -3625,7 +3670,7 @@ ) entry( - index = 404, + index = 256, label = "C=SJ-Cb", group = """ @@ -3636,7 +3681,7 @@ ) entry( - index = 405, + index = 257, label = "C=SJ-CO", group = """ @@ -3647,18 +3692,18 @@ ) entry( - index = 406, + index = 258, label = "C=SJ-O2s", group = """ -1 *3 CS u1 {2,S} +1 *3 CS u1 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 407, + index = 259, label = "C=SJ-Cd", group = """ @@ -3670,7 +3715,7 @@ ) entry( - index = 251, + index = 260, label = "CsJ", group = """ @@ -3683,7 +3728,7 @@ ) entry( - index = 252, + index = 261, label = "CsJ-HHH", group = """ @@ -3696,7 +3741,7 @@ ) entry( - index = 253, + index = 262, label = "CsJ-CsHH", group = """ @@ -3709,7 +3754,7 @@ ) entry( - index = 254, + index = 263, label = "CsJ-CsCsH", group = """ @@ -3722,7 +3767,7 @@ ) entry( - index = 255, + index = 264, label = "CsJ-CsCsCs", group = """ @@ -3735,50 +3780,50 @@ ) entry( - index = 262, + index = 265, label = "CsJ-OsHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 263, + index = 266, label = "CsJ-OsCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 266, + index = 267, label = "CsJ-OsOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 267, + index = 268, label = "CsJ-OsOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3787,46 +3832,46 @@ ) entry( - index = 264, + index = 269, label = "CsJ-OsCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 265, + index = 270, label = "CsJ-OsOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 268, + index = 271, label = "CsJ-OneDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s] u0 {1,S} -4 [H,Cs,O2s] u0 {1,S} +3 [H,Cs,O2s] u0 {1,S} +4 [H,Cs,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 269, + index = 272, label = "CsJ-OneDeHH", group = """ @@ -3839,7 +3884,7 @@ ) entry( - index = 270, + index = 273, label = "CsJ-CtHH", group = """ @@ -3852,7 +3897,7 @@ ) entry( - index = 271, + index = 274, label = "CsJ-CbHH", group = """ @@ -3865,7 +3910,7 @@ ) entry( - index = 272, + index = 275, label = "CsJ-COHH", group = """ @@ -3878,7 +3923,7 @@ ) entry( - index = 272, + index = 276, label = "CsJ-CSHH", group = """ @@ -3891,7 +3936,7 @@ ) entry( - index = 273, + index = 277, label = "CsJ-CdHH", group = """ @@ -3905,7 +3950,7 @@ ) entry( - index = 275, + index = 278, label = "CsJ-OneDeCsH", group = """ @@ -3918,7 +3963,7 @@ ) entry( - index = 276, + index = 279, label = "CsJ-CtCsH", group = """ @@ -3931,7 +3976,7 @@ ) entry( - index = 277, + index = 280, label = "CsJ-CbCsH", group = """ @@ -3944,7 +3989,7 @@ ) entry( - index = 278, + index = 281, label = "CsJ-COCsH", group = """ @@ -3957,7 +4002,7 @@ ) entry( - index = 279, + index = 282, label = "CsJ-CdCsH", group = """ @@ -3971,20 +4016,20 @@ ) entry( - index = 282, + index = 283, label = "CsJ-OneDeOsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 283, + index = 284, label = "CsJ-OneDeCsCs", group = """ @@ -3997,7 +4042,7 @@ ) entry( - index = 284, + index = 285, label = "CsJ-CtCsCs", group = """ @@ -4010,7 +4055,7 @@ ) entry( - index = 285, + index = 286, label = "CsJ-CbCsCs", group = """ @@ -4023,7 +4068,7 @@ ) entry( - index = 286, + index = 287, label = "CsJ-COCsCs", group = """ @@ -4036,7 +4081,7 @@ ) entry( - index = 287, + index = 288, label = "CsJ-CdCsCs", group = """ @@ -4050,46 +4095,46 @@ ) entry( - index = 290, + index = 289, label = "CsJ-OneDeOsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 293, + index = 290, label = "CsJ-OneDeOsOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 294, + index = 291, label = "CsJ-TwoDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 295, + index = 292, label = "CsJ-TwoDeH", group = """ @@ -4102,7 +4147,7 @@ ) entry( - index = 296, + index = 293, label = "CsJ-CtCtH", group = """ @@ -4115,7 +4160,7 @@ ) entry( - index = 297, + index = 294, label = "CsJ-CtCbH", group = """ @@ -4128,7 +4173,7 @@ ) entry( - index = 298, + index = 295, label = "CsJ-CtCOH", group = """ @@ -4141,7 +4186,7 @@ ) entry( - index = 298, + index = 296, label = "CsJ-CtCSH", group = """ @@ -4154,7 +4199,7 @@ ) entry( - index = 299, + index = 297, label = "CsJ-CbCbH", group = """ @@ -4167,7 +4212,7 @@ ) entry( - index = 300, + index = 298, label = "CsJ-CbCOH", group = """ @@ -4180,7 +4225,7 @@ ) entry( - index = 300, + index = 299, label = "CsJ-CbCSH", group = """ @@ -4193,7 +4238,7 @@ ) entry( - index = 301, + index = 300, label = "CsJ-COCOH", group = """ @@ -4261,7 +4306,7 @@ ) entry( - index = 304, + index = 305, label = "CsJ-CdCSH", group = """ @@ -4275,7 +4320,7 @@ ) entry( - index = 308, + index = 306, label = "CsJ-CdCdH", group = """ @@ -4290,7 +4335,7 @@ ) entry( - index = 311, + index = 307, label = "CsJ-TwoDeCs", group = """ @@ -4303,7 +4348,7 @@ ) entry( - index = 312, + index = 308, label = "CsJ-CtCtCs", group = """ @@ -4316,7 +4361,7 @@ ) entry( - index = 313, + index = 309, label = "CsJ-CtCbCs", group = """ @@ -4329,7 +4374,7 @@ ) entry( - index = 314, + index = 310, label = "CsJ-CtCOCs", group = """ @@ -4342,7 +4387,7 @@ ) entry( - index = 314, + index = 311, label = "CsJ-CtCSCs", group = """ @@ -4355,7 +4400,7 @@ ) entry( - index = 315, + index = 312, label = "CsJ-CbCbCs", group = """ @@ -4368,7 +4413,7 @@ ) entry( - index = 316, + index = 313, label = "CsJ-CbCOCs", group = """ @@ -4381,7 +4426,7 @@ ) entry( - index = 316, + index = 314, label = "CsJ-CbCSCs", group = """ @@ -4394,7 +4439,7 @@ ) entry( - index = 317, + index = 315, label = "CsJ-COCOCs", group = """ @@ -4407,7 +4452,7 @@ ) entry( - index = 317, + index = 316, label = "CsJ-CSCSCs", group = """ @@ -4420,7 +4465,7 @@ ) entry( - index = 318, + index = 317, label = "CsJ-CdCtCs", group = """ @@ -4434,7 +4479,7 @@ ) entry( - index = 319, + index = 318, label = "CsJ-CdCbCs", group = """ @@ -4448,7 +4493,7 @@ ) entry( - index = 320, + index = 319, label = "CsJ-CdCOCs", group = """ @@ -4476,7 +4521,7 @@ ) entry( - index = 324, + index = 321, label = "CsJ-CdCdCs", group = """ @@ -4491,20 +4536,20 @@ ) entry( - index = 328, + index = 322, label = "CsJ-TwoDeOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 328, + index = 323, label = "CsJ-TwoDeSs", group = """ @@ -4517,7 +4562,7 @@ ) entry( - index = 329, + index = 324, label = "CsJ-ThreeDe", group = """ @@ -4530,51 +4575,7 @@ ) entry( - index = 330, - label = "Y_2centeradjbirad", - group = -""" -1 *3 [O2s,Ct,S2s] u1 {2,[S,T]} -2 [O2s,Ct,S2s] u1 {1,[S,T]} -""", - kinetics = None, -) - -entry( - index = 331, - label = "O2b", - group = -""" -1 *3 O2s u1 {2,S} -2 O2s u1 {1,S} -""", - kinetics = None, -) - -entry( - index = 332, - label = "C2b", - group = -""" -1 *3 Ct u1 {2,T} -2 Ct u1 {1,T} -""", - kinetics = None, -) - -entry( - index = 1331, - label = "S2b", - group = -""" -1 *3 S2s u1 {2,S} -2 S2s u1 {1,S} -""", - kinetics = None, -) - -entry( - index = 333, + index = 325, label = "OJ", group = """ @@ -4584,40 +4585,40 @@ ) entry( - index = 334, + index = 326, label = "OsJ", group = """ 1 *3 O2s u1 {2,S} -2 R u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 335, + index = 327, label = "OsJ-H", group = """ 1 *3 O2s u1 {2,S} -2 H u0 {1,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 336, + index = 328, label = "OsJ-Cs", group = """ 1 *3 O2s u1 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 337, + index = 329, label = "OsJ-O2s", group = """ @@ -4628,74 +4629,74 @@ ) entry( - index = 338, + index = 330, label = "OsJ-OneDe", group = """ -1 *3 O2s u1 {2,S} +1 *3 O2s u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 339, + index = 331, label = "OsJ-Ct", group = """ 1 *3 O2s u1 {2,S} -2 Ct u0 {1,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 340, + index = 332, label = "OsJ-Cb", group = """ 1 *3 O2s u1 {2,S} -2 Cb u0 {1,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 341, + index = 333, label = "OsJ-CO", group = """ 1 *3 O2s u1 {2,S} -2 CO u0 {1,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 341, + index = 334, label = "OsJ-CS", group = """ 1 *3 O2s u1 {2,S} -2 CS u0 {1,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 342, + index = 335, label = "OsJ-Cd", group = """ 1 *3 O2s u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 800, + index = 336, label = "SJ", group = """ @@ -4705,7 +4706,7 @@ ) entry( - index = 801, + index = 337, label = "SsJ", group = """ @@ -4716,7 +4717,7 @@ ) entry( - index = 802, + index = 338, label = "SsJ-H", group = """ @@ -4727,7 +4728,7 @@ ) entry( - index = 803, + index = 339, label = "SsJ-Cs", group = """ @@ -4738,7 +4739,7 @@ ) entry( - index = 804, + index = 340, label = "SsJ-SOs", group = """ @@ -4749,7 +4750,7 @@ ) entry( - index = 805, + index = 341, label = "SsJ-OneDe", group = """ @@ -4760,7 +4761,7 @@ ) entry( - index = 806, + index = 342, label = "SsJ-Ct", group = """ @@ -4771,7 +4772,7 @@ ) entry( - index = 807, + index = 343, label = "SsJ-Cb", group = """ @@ -4782,7 +4783,7 @@ ) entry( - index = 808, + index = 344, label = "SsJ-CO", group = """ @@ -4793,7 +4794,7 @@ ) entry( - index = 809, + index = 345, label = "SsJ-Cd", group = """ @@ -4805,7 +4806,7 @@ ) entry( - index = 350, + index = 346, label = "NJ", group = """ diff --git a/input/kinetics/families/Substitution_O/rules.py b/input/kinetics/families/Substitution_O/rules.py index 753c205944..8fb3eecce5 100644 --- a/input/kinetics/families/Substitution_O/rules.py +++ b/input/kinetics/families/Substitution_O/rules.py @@ -17,7 +17,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -32,7 +32,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -47,7 +47,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -62,7 +62,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -77,7 +77,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -92,7 +92,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -107,7 +107,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -122,7 +122,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -137,7 +137,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -152,7 +152,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -167,7 +167,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -182,7 +182,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -197,7 +197,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -212,7 +212,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -227,7 +227,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -242,7 +242,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -257,7 +257,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -272,7 +272,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -287,7 +287,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -302,7 +302,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -317,7 +317,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -332,7 +332,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -347,7 +347,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -362,7 +362,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -377,7 +377,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -392,7 +392,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -407,7 +407,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -422,7 +422,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -437,7 +437,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -452,7 +452,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -467,7 +467,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -482,7 +482,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -497,7 +497,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -512,7 +512,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -527,7 +527,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -542,7 +542,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -557,7 +557,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -572,7 +572,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -587,7 +587,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -602,7 +602,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -617,7 +617,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -632,7 +632,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -647,7 +647,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -662,7 +662,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -677,7 +677,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -692,7 +692,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -707,7 +707,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -722,7 +722,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -737,7 +737,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -752,7 +752,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -767,7 +767,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -782,7 +782,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -797,7 +797,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -812,7 +812,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -827,7 +827,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -842,7 +842,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -857,7 +857,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -872,7 +872,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -887,7 +887,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -902,7 +902,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -917,7 +917,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -932,7 +932,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -947,7 +947,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -962,7 +962,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -977,7 +977,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -992,7 +992,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1007,7 +1007,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1022,7 +1022,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1037,7 +1037,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1052,7 +1052,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1067,7 +1067,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1082,7 +1082,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1097,7 +1097,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1112,7 +1112,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1127,7 +1127,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1142,7 +1142,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1157,7 +1157,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1172,7 +1172,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1187,7 +1187,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1202,7 +1202,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1217,7 +1217,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1232,7 +1232,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1247,7 +1247,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1262,7 +1262,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1277,7 +1277,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1292,7 +1292,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1307,7 +1307,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1322,7 +1322,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1337,7 +1337,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1352,7 +1352,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1367,7 +1367,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1382,7 +1382,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1397,7 +1397,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1412,7 +1412,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1427,7 +1427,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1442,7 +1442,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1457,7 +1457,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1472,7 +1472,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1487,7 +1487,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1502,7 +1502,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1517,7 +1517,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1532,7 +1532,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1547,7 +1547,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1562,7 +1562,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1577,7 +1577,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1592,7 +1592,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1607,7 +1607,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1622,7 +1622,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1637,7 +1637,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1652,7 +1652,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1667,7 +1667,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1682,7 +1682,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1697,7 +1697,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1712,7 +1712,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1727,7 +1727,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1742,7 +1742,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1757,7 +1757,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1772,7 +1772,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1787,7 +1787,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1802,7 +1802,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1817,7 +1817,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1832,7 +1832,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1847,7 +1847,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1862,7 +1862,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1877,7 +1877,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1892,7 +1892,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1907,7 +1907,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1922,7 +1922,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1937,7 +1937,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1952,7 +1952,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 2fdd23cd5b..c084007fe4 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -9,6 +9,7 @@ template(reactants=["RnH"], products=["RnH"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,14 +20,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnH", - group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall}", + group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall, R8Hall}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_out", group = """ @@ -36,7 +37,7 @@ ) entry( - index = 3, + index = 2, label = "XH_out", group = """ @@ -47,14 +48,14 @@ ) entry( - index = 4, + index = 3, label = "R2Hall", group = "OR{R2H}", kinetics = None, ) entry( - index = 5, + index = 4, label = "R2H", group = """ @@ -66,7 +67,7 @@ ) entry( - index = 6, + index = 5, label = "R2H_S", group = """ @@ -78,7 +79,7 @@ ) entry( - index = 7, + index = 6, label = "R2H_S_cy3", group = """ @@ -91,7 +92,7 @@ ) entry( - index = 8, + index = 7, label = "R2H_S_cy4", group = """ @@ -105,7 +106,7 @@ ) entry( - index = 9, + index = 8, label = "R2H_S_cy5", group = """ @@ -119,6 +120,26 @@ kinetics = None, ) +entry( + index = 9, + label = "R2H_S_cys2_5_7", + group = +""" +1 *1 R!H u1 {2,S} {6,[S,D,B]} {7,[S,D,B]} +2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} +3 *3 H u0 {2,S} +4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} {11,[S,D,B]} +7 R!H u0 {1,[S,D,B]} {8,[S,D,B]} +8 R!H u0 {7,[S,D,B]} {9,[S,D,B]} +9 R!H u0 {8,[S,D,B]} {10,[S,D,B]} +10 R!H u0 {9,[S,D,B]} {11,[S,D,B]} +11 R!H u0 {6,[S,D,B]} {10,[S,D,B]} +""", + kinetics = None, +) + entry( index = 10, label = "R2H_D", @@ -126,7 +147,7 @@ """ 1 *1 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} -3 *3 H u0 {2,S} +3 *3 H u0 {2,S} """, kinetics = None, ) @@ -138,7 +159,7 @@ """ 1 *1 R!H u1 {2,B} 2 *2 R!H u0 {1,B} {3,S} -3 *3 H u0 {2,S} +3 *3 H u0 {2,S} """, kinetics = None, ) @@ -210,216 +231,216 @@ entry( index = 17, - label = "R3H_SS_2Cd", + label = "R3H_SS_12cy3", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} {5,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} +5 R!H u0 {1,[S,D,B]} {2,[S,D,B]} """, kinetics = None, ) entry( index = 18, - label = "R3H_SS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "R3H_SS_Cs", + label = "R3H_SS_23cy3", group = """ 1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} +2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} +3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} +5 R!H u0 {2,[S,D,B]} {3,[S,D,B]} """, kinetics = None, ) entry( index = 19, - label = "R3H_SS_S", + label = "R3H_SS_13cy4", group = """ -1 *1 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} {5,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} +5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} """, kinetics = None, ) entry( index = 20, - label = "R3H_SS_12cy3", + label = "R3H_SS_12cy4", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} {6,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 21, - label = "R3H_SS_23cy3", + label = "R3H_SS_23cy4", group = """ 1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} {6,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {3,[S,D,B]} +5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {2,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 22, - label = "R3H_SS_13cy4", + label = "R3H_SS_13cy5", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} {6,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} -5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} +5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 23, - label = "R3H_SS_12cy4", + label = "R3H_SS_12cy5", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} +1 *1 R!H u1 {2,S} {7,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} 5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} +7 R!H u0 {1,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 24, - label = "R3H_SS_23cy4", + label = "R3H_SS_23cy5", group = """ 1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {6,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} {7,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} 5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} +7 R!H u0 {2,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 25, - label = "R3H_SS_13cy5", + label = "R3H_SS_2Cd", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 26, - label = "R3H_SS_12cy5", + label = "R3H_SS_O", group = """ -1 *1 R!H u1 {2,S} {7,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} +2 *4 O2s u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} -7 R!H u0 {1,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 27, - label = "R3H_SS_23cy5", + label = "R3H_SS_Cs", group = """ 1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {7,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} +2 *4 Cs u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} -7 R!H u0 {2,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 28, + label = "R3H_SS_S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} +4 *3 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 29, label = "R3H_SD", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} -3 *2 R!H u0 {2,D} {4,S} +3 *2 R!H u0 {2,D} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 29, + index = 30, label = "R3H_ST", group = """ 1 *1 R!H u1 {2,S} 2 *4 Ct u0 {1,S} {3,T} -3 *2 R!H u0 {2,T} {4,S} +3 *2 R!H u0 {2,T} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 30, + index = 31, label = "R3H_SB", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cb u0 {1,S} {3,B} -3 *2 R!H u0 {2,B} {4,S} +3 *2 R!H u0 {2,B} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 31, + index = 32, label = "R3H_MS", group = """ @@ -431,13 +452,12 @@ kinetics = None, ) - entry( - index = 32, + index = 33, label = "R3H_DS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -446,11 +466,31 @@ ) entry( - index = 33, + index = 34, + label = "R3H_DS_benzofulvenyl", + group = +""" +1 Cb u0 {2,B} {3,S} {4,B} +2 Cb u0 {1,B} {5,B} {6,S} +3 *4 Cd u0 {1,S} {7,S} {10,D} +4 Cb u0 {1,B} {8,B} +5 Cb u0 {2,B} {9,B} +6 Cd u0 {2,S} {7,D} +7 *2 R!H u0 {3,S} {6,D} {11,S} +8 Cb u0 {4,B} {9,B} +9 Cb u0 {5,B} {8,B} +10 *1 R!H u1 {3,D} +11 *3 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 35, label = "R3H_TS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -459,11 +499,11 @@ ) entry( - index = 34, + index = 36, label = "R3H_BS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -472,20 +512,20 @@ ) entry( - index = 35, + index = 37, label = "R3H_BB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} -3 *2 R!H u0 {2,B} {4,S} +3 *2 R!H u0 {2,B} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 36, + index = 38, label = "R4Hall", group = """ @@ -499,7 +539,7 @@ ) entry( - index = 37, + index = 39, label = "R4HJ_1", group = """ @@ -513,7 +553,7 @@ ) entry( - index = 38, + index = 40, label = "R4HJ_2", group = """ @@ -527,7 +567,7 @@ ) entry( - index = 39, + index = 41, label = "R4H", group = """ @@ -541,7 +581,7 @@ ) entry( - index = 40, + index = 42, label = "R4H_RSR", group = """ @@ -555,7 +595,7 @@ ) entry( - index = 41, + index = 43, label = "R4H_RSS", group = """ @@ -569,7 +609,7 @@ ) entry( - index = 42, + index = 44, label = "R4H_SSS", group = """ @@ -583,84 +623,114 @@ ) entry( - index = 43, + index = 45, + label = "R4H_SS(Cd)S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} {6,D} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} +6 Cd u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 46, + label = "R4H_S(Cd)SS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {6,D} +3 *5 R!H u0 {2,S} {4,S} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 47, label = "R4H_SSS_SCs", group = """ 1 *1 R!H u1 {2,S} 2 *4 S2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} +3 *5 Cs u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 44, + index = 48, label = "R4H_SSS_CsS", group = """ 1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} +2 *4 Cs u0 {1,S} {3,S} 3 *5 S2s u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 45, + index = 49, label = "R4H_SSS_OCs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} +3 *5 Cs u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 46, + index = 50, label = "R4H_SSS_O(Cs)Cs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} {6,S} +3 *5 Cs u0 {2,S} {4,S} {6,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cs u0 {3,S} +5 *3 H u0 {4,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 47, + index = 51, label = "R4H_SSS_O(Cs)CsCs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {6,S} {7,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +5 *3 H u0 {4,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 49, + index = 52, label = "R4H_DSS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -670,11 +740,11 @@ ) entry( - index = 50, + index = 53, label = "R4H_TSS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -684,11 +754,11 @@ ) entry( - index = 51, + index = 54, label = "R4H_BSS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -698,217 +768,252 @@ ) entry( - index = 52, + index = 55, label = "R4H_RSD", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 53, + index = 56, label = "R4H_SSD", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 54, + index = 57, label = "R4H_DSD", group = """ 1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 55, + index = 58, label = "R4H_TSD", group = """ 1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Cd u0 {2,S} {4,D} +2 *4 Ct u0 {1,T} {3,S} +3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 56, + index = 59, label = "R4H_BSD", group = """ 1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Cd u0 {2,S} {4,D} +2 *4 Cb u0 {1,B} {3,S} +3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 57, + index = 60, label = "R4H_RST", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 58, + index = 61, label = "R4H_SST", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 59, + index = 62, label = "R4H_DST", group = """ 1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Ct u0 {2,S} {4,T} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 60, + index = 63, label = "R4H_TST", group = """ 1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Ct u0 {2,S} {4,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 61, + index = 64, label = "R4H_BST", group = """ 1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Ct u0 {2,S} {4,T} +2 *4 Cb u0 {1,B} {3,S} +3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 62, + index = 65, label = "R4H_RSB", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 63, + index = 66, label = "R4H_SSB", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 64, + index = 67, label = "R4H_DSB", group = """ 1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cb u0 {2,S} {4,B} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 65, + index = 68, + label = "R4H_D(S)SB", + group = +""" +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} {6,[S,D,B]} +3 *5 Cb u0 {2,S} {4,B} +4 *2 R!H u0 {3,B} {5,S} +5 *3 H u0 {4,S} +6 C u0 {2,[S,D,B]} +""", + kinetics = None, +) + +entry( + index = 69, + label = "R4H_DSB_benzofulvenyl", + group = +""" +1 *5 Cb u0 {2,B} {3,S} {4,B} +2 Cb u0 {1,B} {5,B} {6,S} +3 *4 Cd u0 {1,S} {7,S} {10,D} +4 *2 R!H u0 {1,B} {8,B} {11,S} +5 Cb u0 {2,B} {9,B} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {3,S} {6,D} +8 Cb u0 {4,B} {9,B} +9 Cb u0 {5,B} {8,B} +10 *1 R!H u1 {3,D} +11 *3 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 70, label = "R4H_TSB", group = """ 1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Cb u0 {2,S} {4,B} +2 *4 Ct u0 {1,T} {3,S} +3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 66, + index = 71, label = "R4H_BSB", group = """ 1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Cb u0 {2,S} {4,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 67, + index = 72, label = "R4H_SMS", group = """ @@ -922,7 +1027,7 @@ ) entry( - index = 68, + index = 73, label = "R4H_SDS", group = """ @@ -936,7 +1041,7 @@ ) entry( - index = 69, + index = 74, label = "R4H_STS", group = """ @@ -950,7 +1055,7 @@ ) entry( - index = 70, + index = 75, label = "R4H_SBS", group = """ @@ -964,21 +1069,21 @@ ) entry( - index = 71, + index = 76, label = "R4H_SMM", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} 3 *5 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *2 R!H u0 {3,[D,B]} {5,S} +4 *2 R!H u0 {3,[D,B]} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 71, + index = 77, label = "R4H_SBB", group = """ @@ -992,7 +1097,7 @@ ) entry( - index = 71, + index = 78, label = "R4H_MMS", group = """ @@ -1006,11 +1111,11 @@ ) entry( - index = 72, + index = 79, label = "R4H_BBS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *5 Cb u0 {2,B} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -1020,14 +1125,14 @@ ) entry( - index = 73, + index = 80, label = "R4H_BBB", group = """ -1 *1 R!H u1 {2,B} {15,B} +1 *1 R!H u1 {2,B} {15,B} 2 *4 Cbf u0 {1,B} {3,B} {12,B} 3 *5 Cbf u0 {2,B} {4,B} {9,B} -4 *2 R!H u0 {3,B} {5,S} {6,B} +4 *2 R!H u0 {3,B} {5,S} {6,B} 5 *3 H u0 {4,S} 6 [Cb,Cbf] u0 {4,B} {7,B} 7 [Cb,Cbf] u0 {6,B} {8,B} @@ -1044,7 +1149,7 @@ ) entry( - index = 74, + index = 81, label = "R5Hall", group = """ @@ -1059,7 +1164,7 @@ ) entry( - index = 75, + index = 82, label = "R5HJ_1", group = """ @@ -1074,7 +1179,7 @@ ) entry( - index = 76, + index = 83, label = "R5HJ_2", group = """ @@ -1089,7 +1194,7 @@ ) entry( - index = 77, + index = 84, label = "R5HJ_3", group = """ @@ -1104,7 +1209,7 @@ ) entry( - index = 78, + index = 85, label = "R5H", group = """ @@ -1119,7 +1224,7 @@ ) entry( - index = 79, + index = 86, label = "R5H_RSSR", group = """ @@ -1134,7 +1239,7 @@ ) entry( - index = 80, + index = 87, label = "R5H_SSSR", group = """ @@ -1149,7 +1254,7 @@ ) entry( - index = 81, + index = 88, label = "R5H_SSSS", group = """ @@ -1164,182 +1269,214 @@ ) entry( - index = 82, + index = 89, label = "R5H_CCC", group = """ 1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 266, + index = 90, + label = "R5H_CCC(Cd)", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} {7,D} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 91, + label = "R5H_C(Cd)CC", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} {7,D} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 92, label = "R5H_CCC_O", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} {7,D} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} 7 O2d u0 {5,D} """, kinetics = None, ) entry( - index = 267, + index = 93, label = "R5H_CC(O2d)CC", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 CO u0 {3,S} {5,S} {7,D} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 CO u0 {3,S} {5,S} {7,D} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} 7 O2d u0 {4,D} """, kinetics = None, ) entry( - index = 268, + index = 94, label = "R5H_CCC(O2d)C", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 CO u0 {2,S} {4,S} {7,D} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 CO u0 {2,S} {4,S} {7,D} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} 7 O2d u0 {3,D} """, kinetics = None, ) entry( - index = 269, + index = 95, label = "R5H_CCCC(O2d)", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} {7,D} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} {7,D} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} 7 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 83, + index = 96, label = "R5H_SSSS_CsCsS", group = """ 1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} +2 *4 Cs u0 {1,S} {3,S} +3 *6 Cs u0 {2,S} {4,S} 4 *5 S2s u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 84, + index = 97, label = "R5H_SSSS_OCC", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} +3 *6 Cs u0 {2,S} {4,S} +4 *5 Cs u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 85, + index = 98, label = "R5H_SSSS_OCC_C", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {7,S} -4 *5 Cs u0 {3,S} {5,S} +3 *6 Cs u0 {2,S} {4,S} {7,S} +4 *5 Cs u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {3,S} +6 *3 H u0 {5,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 86, + index = 99, label = "R5H_SSSS_OCC_CC", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {7,S} {8,S} -4 *5 Cs u0 {3,S} {5,S} +3 *6 Cs u0 {2,S} {4,S} {7,S} {8,S} +4 *5 Cs u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +6 *3 H u0 {5,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 87, + index = 100, label = "R5H_SSSS_OCs(Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} {7,S} +3 *6 Cs u0 {2,S} {4,S} +4 *5 Cs u0 {3,S} {5,S} {7,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {4,S} +6 *3 H u0 {5,S} +7 Cs u0 {4,S} """, kinetics = None, ) entry( - index = 88, + index = 101, label = "R5H_SSSS_OCs(Cs/Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} +4 *5 Cs u0 {3,S} {5,S} {7,S} {8,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {4,S} -8 Cs u0 {4,S} +6 *3 H u0 {5,S} +7 Cs u0 {4,S} +8 Cs u0 {4,S} """, kinetics = None, ) entry( - index = 89, + index = 102, label = "R5H_SSSD", group = """ @@ -1347,14 +1484,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 90, + index = 103, label = "R5H_SSST", group = """ @@ -1362,14 +1499,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 91, + index = 104, label = "R5H_SSSB", group = """ @@ -1377,18 +1514,18 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 92, + index = 105, label = "R5H_DSSR", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1399,11 +1536,11 @@ ) entry( - index = 93, + index = 106, label = "R5H_DSSS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1414,56 +1551,56 @@ ) entry( - index = 94, + index = 107, label = "R5H_DSSD", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 95, + index = 108, label = "R5H_DSST", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 96, + index = 109, label = "R5H_DSSB", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 97, + index = 110, label = "R5H_TSSR", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1474,11 +1611,11 @@ ) entry( - index = 98, + index = 111, label = "R5H_TSSS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1489,56 +1626,56 @@ ) entry( - index = 99, + index = 112, label = "R5H_TSSD", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 100, + index = 113, label = "R5H_TSST", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 101, + index = 114, label = "R5H_TSSB", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 102, + index = 115, label = "R5H_BSSR", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1549,11 +1686,11 @@ ) entry( - index = 103, + index = 116, label = "R5H_BSSS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1564,52 +1701,52 @@ ) entry( - index = 104, + index = 117, label = "R5H_BSSD", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 105, + index = 118, label = "R5H_BSST", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 106, + index = 119, label = "R5H_BSSB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 107, + index = 120, label = "R5H_RSMS", group = """ @@ -1624,7 +1761,7 @@ ) entry( - index = 108, + index = 121, label = "R5H_SSMS", group = """ @@ -1639,11 +1776,27 @@ ) entry( - index = 109, + index = 122, + label = "R5H_SS(D)MS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {7,D} +3 *6 R!H u0 {2,S} {4,[D,T,B]} +4 *5 R!H u0 {3,[D,T,B]} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 123, label = "R5H_DSMS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1654,11 +1807,11 @@ ) entry( - index = 110, + index = 124, label = "R5H_TSMS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1669,11 +1822,11 @@ ) entry( - index = 111, + index = 125, label = "R5H_BSMS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1684,7 +1837,7 @@ ) entry( - index = 112, + index = 126, label = "R5H_SMSR", group = """ @@ -1699,7 +1852,7 @@ ) entry( - index = 113, + index = 127, label = "R5H_SMSS", group = """ @@ -1714,7 +1867,7 @@ ) entry( - index = 114, + index = 128, label = "R5H_SMSD", group = """ @@ -1722,14 +1875,14 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 115, + index = 129, label = "R5H_SMST", group = """ @@ -1737,14 +1890,14 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 116, + index = 130, label = "R5H_SMSB", group = """ @@ -1752,18 +1905,18 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 117, + index = 131, label = "R5H_BBSR", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1774,11 +1927,11 @@ ) entry( - index = 118, + index = 132, label = "R5H_BBSS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1789,52 +1942,52 @@ ) entry( - index = 119, + index = 133, label = "R5H_BBSD", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 120, + index = 134, label = "R5H_BBST", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 121, + index = 135, label = "R5H_BBSB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 122, + index = 136, label = "R5H_RSBB", group = """ @@ -1842,14 +1995,14 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 123, + index = 137, label = "R5H_SSBB", group = """ @@ -1857,59 +2010,59 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 124, + index = 138, label = "R5H_DSBB", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 125, + index = 139, label = "R5H_TSBB", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 126, + index = 140, label = "R5H_BSBB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 127, + index = 141, label = "R5H_SBBS", group = """ @@ -1924,7 +2077,7 @@ ) entry( - index = 128, + index = 142, label = "R5H_SBBB", group = """ @@ -1932,7 +2085,7 @@ 2 *4 Cb u0 {1,S} {3,B} {16,B} 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 R!H u0 {4,B} {6,S} {7,B} +5 *2 R!H u0 {4,B} {6,S} {7,B} 6 *3 H u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -1949,11 +2102,11 @@ ) entry( - index = 129, + index = 143, label = "R5H_BBBS", group = """ -1 *1 R!H u1 {2,B} {16,B} +1 *1 R!H u1 {2,B} {16,B} 2 *4 Cbf u0 {1,B} {3,B} {13,B} 3 *6 Cbf u0 {2,B} {4,B} {10,B} 4 *5 Cb u0 {3,B} {5,S} {7,B} @@ -1974,15 +2127,15 @@ ) entry( - index = 130, + index = 144, label = "R5H_BBBB", group = """ -1 *1 R!H u1 {2,B} {19,B} +1 *1 R!H u1 {2,B} {19,B} 2 *4 Cbf u0 {1,B} {3,B} {16,B} 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 R!H u0 {4,B} {6,S} {7,B} +5 *2 R!H u0 {4,B} {6,S} {7,B} 6 *3 H u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -2002,7 +2155,22 @@ ) entry( - index = 131, + index = 145, + label = "R5H_SMMS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,[D,T,B]} +3 *6 R!H u0 {2,[D,T,B]} {4,[D,T,B]} +4 *5 R!H u0 {3,[D,T,B]} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 146, label = "R6Hall", group = """ @@ -2018,7 +2186,7 @@ ) entry( - index = 132, + index = 147, label = "R6HJ_1", group = """ @@ -2034,7 +2202,7 @@ ) entry( - index = 133, + index = 148, label = "R6HJ_2", group = """ @@ -2050,7 +2218,7 @@ ) entry( - index = 134, + index = 149, label = "R6HJ_3", group = """ @@ -2066,7 +2234,7 @@ ) entry( - index = 135, + index = 150, label = "R6HJ_4", group = """ @@ -2082,7 +2250,7 @@ ) entry( - index = 136, + index = 151, label = "R6H", group = """ @@ -2098,7 +2266,7 @@ ) entry( - index = 137, + index = 152, label = "R6H_RSSSR", group = """ @@ -2114,7 +2282,7 @@ ) entry( - index = 138, + index = 153, label = "R6H_SSSSR", group = """ @@ -2130,7 +2298,7 @@ ) entry( - index = 139, + index = 154, label = "R6H_SSSSS", group = """ @@ -2146,75 +2314,109 @@ ) entry( - index = 140, + index = 155, + label = "R6H_SSSS(Cd)S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} {8,D} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 156, + label = "R6H_S(Cd)SSSS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {8,D} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 157, label = "R6H_SSSSS_OO", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 141, + index = 158, label = "R6H_SSSSS_OO(Cs/Cs)Cs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {8,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} {8,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cs u0 {3,S} +7 *3 H u0 {6,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 144, + index = 159, label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {8,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} {8,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} {9,S} -7 *3 H u0 {6,S} -8 Cs u0 {3,S} -9 Cs u0 {6,S} +7 *3 H u0 {6,S} +8 Cs u0 {3,S} +9 Cs u0 {6,S} """, kinetics = None, ) entry( - index = 143, + index = 160, label = "R6H_SSSSS_OOCCC(Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} {8,S} -7 *3 H u0 {6,S} -8 Cs u0 {6,S} +7 *3 H u0 {6,S} +8 Cs u0 {6,S} """, kinetics = None, ) entry( - index = 145, + index = 161, label = "R6H_SSSSS_bicyclopentane", group = """ @@ -2234,7 +2436,7 @@ ) entry( - index = 146, + index = 162, label = "R6H_SSSSD", group = """ @@ -2250,7 +2452,7 @@ ) entry( - index = 147, + index = 163, label = "R6H_SSSST", group = """ @@ -2266,7 +2468,7 @@ ) entry( - index = 148, + index = 164, label = "R6H_SSSSB", group = """ @@ -2282,7 +2484,7 @@ ) entry( - index = 149, + index = 165, label = "R6H_DSSSR", group = """ @@ -2298,7 +2500,7 @@ ) entry( - index = 150, + index = 166, label = "R6H_DSSSS", group = """ @@ -2314,7 +2516,7 @@ ) entry( - index = 151, + index = 167, label = "R6H_DSSSD", group = """ @@ -2330,7 +2532,7 @@ ) entry( - index = 152, + index = 168, label = "R6H_DSSST", group = """ @@ -2346,7 +2548,7 @@ ) entry( - index = 153, + index = 169, label = "R6H_DSSSB", group = """ @@ -2362,7 +2564,7 @@ ) entry( - index = 154, + index = 170, label = "R6H_TSSSR", group = """ @@ -2378,7 +2580,7 @@ ) entry( - index = 155, + index = 171, label = "R6H_TSSSS", group = """ @@ -2394,7 +2596,7 @@ ) entry( - index = 156, + index = 172, label = "R6H_TSSSD", group = """ @@ -2410,7 +2612,7 @@ ) entry( - index = 157, + index = 173, label = "R6H_TSSST", group = """ @@ -2426,7 +2628,7 @@ ) entry( - index = 158, + index = 174, label = "R6H_TSSSB", group = """ @@ -2442,7 +2644,7 @@ ) entry( - index = 159, + index = 175, label = "R6H_BSSSR", group = """ @@ -2458,7 +2660,7 @@ ) entry( - index = 160, + index = 176, label = "R6H_BSSSS", group = """ @@ -2474,7 +2676,7 @@ ) entry( - index = 161, + index = 177, label = "R6H_BSSSD", group = """ @@ -2490,7 +2692,7 @@ ) entry( - index = 162, + index = 178, label = "R6H_BSSST", group = """ @@ -2506,7 +2708,7 @@ ) entry( - index = 163, + index = 179, label = "R6H_BSSSB", group = """ @@ -2522,7 +2724,7 @@ ) entry( - index = 164, + index = 180, label = "R6H_RSSMS", group = """ @@ -2538,7 +2740,24 @@ ) entry( - index = 165, + index = 181, + label = "R6H_RS(Cd)SMS", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} {8,D} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[D,T,B]} +5 *5 R!H u0 {4,[D,T,B]} {6,S} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 182, label = "R6H_RSMSR", group = """ @@ -2554,7 +2773,7 @@ ) entry( - index = 166, + index = 183, label = "R6H_SMSSR", group = """ @@ -2570,7 +2789,7 @@ ) entry( - index = 167, + index = 184, label = "R6H_SMSMS", group = """ @@ -2586,11 +2805,11 @@ ) entry( - index = 168, + index = 185, label = "R6H_BBSRS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -2602,11 +2821,11 @@ ) entry( - index = 169, + index = 186, label = "R6H_BBSSM", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,S} @@ -2618,23 +2837,23 @@ ) entry( - index = 170, + index = 187, label = "R6H_BBSBB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 Cb u0 {3,S} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 171, + index = 188, label = "R6H_SBBSR", group = """ @@ -2650,7 +2869,7 @@ ) entry( - index = 172, + index = 189, label = "R6H_RSBBS", group = """ @@ -2666,11 +2885,11 @@ ) entry( - index = 173, + index = 190, label = "R6H_BBBSR", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cb u0 {3,B} {5,S} @@ -2682,7 +2901,7 @@ ) entry( - index = 174, + index = 191, label = "R6H_SBBBS", group = """ @@ -2698,7 +2917,7 @@ ) entry( - index = 175, + index = 192, label = "R6H_RSBBB", group = """ @@ -2707,14 +2926,14 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 176, + index = 193, label = "R6H_SBBBB", group = """ @@ -2723,18 +2942,18 @@ 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 177, + index = 194, label = "R6H_BBBBS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} @@ -2746,23 +2965,23 @@ ) entry( - index = 178, + index = 195, label = "R6H_BBBBB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 179, + index = 196, label = "R7Hall", group = """ @@ -2779,7 +2998,7 @@ ) entry( - index = 180, + index = 197, label = "R7HJ_1", group = """ @@ -2796,7 +3015,7 @@ ) entry( - index = 181, + index = 198, label = "R7HJ_2", group = """ @@ -2813,7 +3032,7 @@ ) entry( - index = 182, + index = 199, label = "R7HJ_3", group = """ @@ -2830,7 +3049,7 @@ ) entry( - index = 183, + index = 200, label = "R7HJ_4", group = """ @@ -2847,7 +3066,7 @@ ) entry( - index = 184, + index = 201, label = "R7HJ_5", group = """ @@ -2864,7 +3083,7 @@ ) entry( - index = 185, + index = 202, label = "R7H", group = """ @@ -2881,12 +3100,12 @@ ) entry( - index = 186, + index = 203, label = "R7H_OOCs4", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} +2 *4 O2s u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -2898,12 +3117,12 @@ ) entry( - index = 187, + index = 204, label = "R7H_OOCCCC(Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} +2 *4 O2s u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -2916,71 +3135,204 @@ ) entry( - index = 188, - label = "O_rad_out", + index = 205, + label = "R7H_SDSDSS", group = """ -1 *1 O u1 +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,D} +5 *8 R!H u0 {4,D} {6,S} +6 *5 R!H u0 {5,S} {7,S} +7 *2 R!H u0 {6,S} {8,S} +8 *3 H u0 {7,S} """, kinetics = None, ) entry( - index = 189, - label = "S_rad_out", + index = 206, + label = "R8Hall", group = """ -1 *1 S u1 +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,S} +9 *3 H u0 {8,S} """, kinetics = None, ) entry( - index = 190, - label = "Cd_rad_out", + index = 207, + label = "R8H", group = """ -1 *1 Cd u1 +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,S} +9 *3 H u0 {8,S} """, kinetics = None, ) entry( - index = 191, - label = "Cd_rad_out_single", + index = 208, + label = "R8H_SDSDSD", group = """ -1 *1 Cd u1 {2,S} -2 R u0 {1,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,D} +5 *8 R!H u0 {4,D} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 R!H u0 {7,S} {9,S} +9 *3 H u0 {8,S} """, kinetics = None, ) entry( - index = 192, - label = "Cd_rad_out_singleH", + index = 209, + label = "O_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 H u0 {1,S} +1 *1 O u1 """, kinetics = None, ) entry( - index = 193, - label = "Cd_rad_out_singleNd", + index = 210, + label = "S_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 [Cs,O,S] u0 {1,S} +1 *1 S u1 """, kinetics = None, ) entry( - index = 194, - label = "Cd_rad_out_singleDe", + index = 211, + label = "Cd_rad_out", + group = +""" +1 *1 Cd u1 +""", + kinetics = None, +) + +entry( + index = 212, + label = "Cd_rad_out_double", + group = +""" +1 *1 Cd u1 {2,D} +2 [Cd,Cdd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 213, + label = "Cd_rad_out_Cd", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 214, + label = "Cd_rad_out_Cd_Cb", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} {3,S} +3 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 215, + label = "Cd_rad_out_Cd_sec_ring", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} {3,S} {7,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cd u0 {2,S} {6,S} {8,D} +8 Cd u0 {7,D} +""", + kinetics = None, +) + +entry( + index = 216, + label = "Cd_rad_out_single", + group = +""" +1 *1 Cd u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 217, + label = "Cd_rad_out_singleH", + group = +""" +1 *1 Cd u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 218, + label = "Cd_rad_out_singleNd", + group = +""" +1 *1 Cd u1 {2,S} +2 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 219, + label = "Cd_rad_out_Cs", + group = +""" +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 220, + label = "Cd_rad_out_singleDe", group = """ 1 *1 Cd u1 {2,S} @@ -2990,7 +3342,40 @@ ) entry( - index = 195, + index = 221, + label = "Cd_rad_out_singleDe_Cb", + group = +""" +1 *1 Cd u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 222, + label = "Cd_rad_out_singleDe_Ct", + group = +""" +1 *1 Cd u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 223, + label = "Cd_rad_out_singleDe_Cd", + group = +""" +1 *1 Cd u1 {2,S} +2 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 224, label = "Ct_rad_out", group = """ @@ -3000,17 +3385,17 @@ ) entry( - index = 196, + index = 225, label = "Cb_rad_out", group = """ -1 *1 Cb u1 +1 *1 Cb u1 """, kinetics = None, ) entry( - index = 197, + index = 226, label = "CO_rad_out", group = """ @@ -3021,7 +3406,7 @@ ) entry( - index = 198, + index = 227, label = "CS_rad_out", group = """ @@ -3031,7 +3416,7 @@ ) entry( - index = 199, + index = 228, label = "C_rad_out_single", group = """ @@ -3043,7 +3428,7 @@ ) entry( - index = 200, + index = 229, label = "C_rad_out_2H", group = """ @@ -3055,7 +3440,7 @@ ) entry( - index = 201, + index = 230, label = "C_rad_out_1H", group = """ @@ -3067,7 +3452,7 @@ ) entry( - index = 202, + index = 231, label = "C_rad_out_H/NonDeC", group = """ @@ -3079,7 +3464,23 @@ ) entry( - index = 203, + index = 232, + label = "C_rad_out_H/Cyclopentadiene", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {7,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {3,S} {6,D} +""", + kinetics = None, +) + +entry( + index = 233, label = "C_rad_out_H/NonDeO", group = """ @@ -3091,7 +3492,7 @@ ) entry( - index = 204, + index = 234, label = "C_rad_out_H/NonDeS", group = """ @@ -3103,7 +3504,7 @@ ) entry( - index = 205, + index = 235, label = "C_rad_out_H/OneDe", group = """ @@ -3115,7 +3516,73 @@ ) entry( - index = 206, + index = 236, + label = "C_rad_out_H/(Cd-Cd-Cd-Cd-Cd)", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 237, + label = "C_rad_out_H/(Cd-Cd-Cd)", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 238, + label = "C_rad_out_H/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, + label = "C_rad_out_H/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 240, + label = "C_rad_out_H/Ct", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 241, label = "C_rad_out_noH", group = """ @@ -3127,7 +3594,7 @@ ) entry( - index = 207, + index = 242, label = "C_rad_out_NonDe", group = """ @@ -3139,7 +3606,7 @@ ) entry( - index = 208, + index = 243, label = "C_rad_out_Cs2", group = """ @@ -3151,7 +3618,7 @@ ) entry( - index = 209, + index = 244, label = "C_rad_out_Cs2_cy3", group = """ @@ -3163,7 +3630,7 @@ ) entry( - index = 210, + index = 245, label = "C_rad_out_Cs2_cy4", group = """ @@ -3176,7 +3643,7 @@ ) entry( - index = 211, + index = 246, label = "C_rad_out_Cs2_cy5", group = """ @@ -3190,7 +3657,7 @@ ) entry( - index = 212, + index = 247, label = "C_rad_out_NDMustO", group = """ @@ -3202,7 +3669,7 @@ ) entry( - index = 213, + index = 248, label = "C_rad_out_OneDe", group = """ @@ -3214,7 +3681,7 @@ ) entry( - index = 214, + index = 249, label = "C_rad_out_OneDe/Cs", group = """ @@ -3226,7 +3693,7 @@ ) entry( - index = 215, + index = 250, label = "C_rad_out_OneDe/O", group = """ @@ -3238,7 +3705,7 @@ ) entry( - index = 216, + index = 251, label = "C_rad_out_OneDe/S", group = """ @@ -3250,7 +3717,7 @@ ) entry( - index = 217, + index = 252, label = "C_rad_out_TwoDe", group = """ @@ -3262,7 +3729,63 @@ ) entry( - index = 218, + index = 253, + label = "C_rad_out_Cd/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 254, + label = "C_rad_out_Cd/Cd_cyc5", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,D} {5,S} +5 Cd u0 {3,D} {4,S} +""", + kinetics = None, +) + +entry( + index = 255, + label = "C_rad_out_Cd/Cd_cyc5_cyc6", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,D} {5,S} {9,S} +5 Cd u0 {3,D} {4,S} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} {9,D} +9 Cd u0 {4,S} {8,D} +""", + kinetics = None, +) + +entry( + index = 256, + label = "C_rad_out_Cd/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 257, label = "CO_H_out", group = """ @@ -3273,7 +3796,7 @@ ) entry( - index = 219, + index = 258, label = "O_H_out", group = """ @@ -3284,7 +3807,7 @@ ) entry( - index = 220, + index = 259, label = "Ct_H_out", group = """ @@ -3295,7 +3818,7 @@ ) entry( - index = 221, + index = 260, label = "Cb_H_out", group = """ @@ -3306,7 +3829,7 @@ ) entry( - index = 222, + index = 261, label = "S_H_out", group = """ @@ -3317,7 +3840,7 @@ ) entry( - index = 223, + index = 262, label = "Cd_H_out_double", group = """ @@ -3329,7 +3852,7 @@ ) entry( - index = 224, + index = 263, label = "Cd_H_out_doubleC", group = """ @@ -3341,7 +3864,22 @@ ) entry( - index = 226, + index = 264, + label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", + group = +""" +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 Cd u0 {1,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 265, label = "Cd_H_out_single", group = """ @@ -3353,7 +3891,7 @@ ) entry( - index = 227, + index = 266, label = "Cd_H_out_singleH", group = """ @@ -3365,7 +3903,7 @@ ) entry( - index = 228, + index = 267, label = "Cd_H_out_singleNd", group = """ @@ -3377,7 +3915,7 @@ ) entry( - index = 229, + index = 268, label = "Cd_H_out_singleDe", group = """ @@ -3389,7 +3927,33 @@ ) entry( - index = 230, + index = 269, + label = "Cd_H_out_Cb", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 270, + label = "Cd_H_out_CdCb", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 271, label = "Cs_H_out", group = """ @@ -3402,7 +3966,49 @@ ) entry( - index = 231, + index = 272, + label = "Cs_H_out_OOH", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} +4 O u0 {1,S} {5,S} +5 O u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 273, + label = "Cs_H_out_OOH/Cs", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} {5,S} +5 O u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 274, + label = "Cs_H_out_OOH/H", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} {5,S} +5 O u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 275, label = "Cs_H_out_2H", group = """ @@ -3415,457 +4021,519 @@ ) entry( - index = 233, - label = "Cs_H_out_1H", + index = 276, + label = "Cs_H_out_noH", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 R!H u0 {1,S} -4 H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 234, - label = "Cs_H_out_H/NonDeC", + index = 277, + label = "Cs_H_out_NonDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 [Cs,O] u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 235, - label = "Cs_H_out_H/(NonDeC/Cs)", + index = 278, + label = "Cs_H_out_Cs2", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 H u0 {1,S} -5 Cs u0 {3,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 237, - label = "Cs_H_out_H/(NonDeC/Cs/Cs)", + index = 279, + label = "Cs_H_out_Cs2_cy3", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} -4 H u0 {1,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +3 Cs u0 {1,S} {4,S} +4 Cs u0 {1,S} {3,S} """, kinetics = None, ) entry( - index = 238, - label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", + index = 280, + label = "Cs_H_out_Cs2_cy4", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {1,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} """, kinetics = None, ) entry( - index = 239, - label = "Cs_H_out_H/(NonDeC/O)", + index = 281, + label = "Cs_H_out_Cs2_cy5", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 Cs u0 {1,S} {5,S} -4 H u0 {1,S} -5 O u0 {3,S} {6,S} -6 H u0 {5,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {3,S} {6,S} +6 Cs u0 {4,S} {5,S} """, kinetics = None, ) entry( - index = 240, - label = "Cs_H_out_H/NonDeO", + index = 282, + label = "Cs_H_out_NDMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 241, - label = "Cs_H_out_OOH/H", + index = 283, + label = "Cs_H_out_OneDe", + group = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", + kinetics = None, +) + +entry( + index = 284, + label = "Cs_H_out_Ct", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,T} +4 [Cs,O] u0 {1,S} +5 C u0 {3,T} {6,S} +6 R u0 {5,S} """, kinetics = None, ) entry( - index = 242, - label = "Cs_H_out_H/NonDeS", + index = 285, + label = "Cs_H_out_CO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 S u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,D} {6,S} +4 [Cs,O] u0 {1,S} +5 O u0 {3,D} +6 R u0 {3,S} """, kinetics = None, ) entry( - index = 243, - label = "Cs_H_out_H/OneDe", + index = 286, + label = "Cs_H_out_CS", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,CS,CO] u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,D} {6,S} +4 [Cs,O] u0 {1,S} +5 S u0 {3,D} +6 R u0 {3,S} """, kinetics = None, ) entry( - index = 244, - label = "Cs_H_out_H/Ct", + index = 287, + label = "Cs_H_out_Cd", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,D} {6,S} +4 [Cs,O] u0 {1,S} +5 C u0 {3,D} {7,S} {8,S} +6 R u0 {3,S} +7 R u0 {5,S} +8 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 288, + label = "Cs_H_out_(CdCdCd)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} {6,S} +4 [Cs,O] u0 {1,S} +5 Cd u0 {3,D} {7,S} {8,S} +6 R u0 {3,S} +7 Cd u0 {5,S} +8 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 289, + label = "Cs_H_out_TwoDe", + group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt, CPD}", + kinetics = None, +) + +entry( + index = 290, + label = "Cs_H_out_CtCt", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Ct u0 {1,S} {5,T} -4 H u0 {1,S} +3 C u0 {1,S} {5,T} +4 C u0 {1,S} {7,T} 5 C u0 {3,T} {6,S} 6 R u0 {5,S} +7 C u0 {4,T} {8,S} +8 R u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 291, + label = "Cs_H_out_CdCt", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,D} {9,S} +4 C u0 {1,S} {7,T} +5 C u0 {3,D} {6,S} {10,S} +6 R u0 {5,S} +7 C u0 {4,T} {8,S} +8 C u0 {7,S} +9 R u0 {3,S} +10 R u0 {5,S} """, kinetics = None, ) entry( - index = 245, - label = "Cs_H_out_H/CO", + index = 292, + label = "Cs_H_out_CdCd", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 CO u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 O u0 {3,D} -6 R u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,D} {9,S} +4 C u0 {1,S} {7,D} {10,S} +5 C u0 {3,D} {6,S} {11,S} +6 R u0 {5,S} +7 C u0 {4,D} {8,S} {12,S} +8 C u0 {7,S} +9 R u0 {3,S} +10 R u0 {4,S} +11 R u0 {5,S} +12 R u0 {7,S} """, kinetics = None, ) entry( - index = 246, - label = "Cs_H_out_H/CS", + index = 293, + label = "CPD", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 CS u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 S u0 {3,D} -6 R u0 {3,S} +3 C u0 {1,S} {5,D} +4 C u0 {1,S} {6,D} +5 C u0 {3,D} {6,S} +6 C u0 {4,D} {5,S} """, kinetics = None, ) entry( - index = 247, - label = "Cs_H_out_H/Cd", + index = 294, + label = "Cs_H_out_AromDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 R u0 {5,S} -8 R u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R!H u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 248, - label = "Cs_H_out_noH", + index = 295, + label = "Cs_H_out_1H", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 R!H u0 {1,S} -4 R!H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 249, - label = "Cs_H_out_NonDe", + index = 296, + label = "Cs_H_out_H/NonDeC", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 250, - label = "Cs_H_out_Cs2", + index = 297, + label = "Cs_H_out_H/(NonDeC/Cs)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} {5,S} +4 H u0 {1,S} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 251, - label = "Cs_H_out_Cs2_cy3", + index = 298, + label = "Cs_H_out_H/(NonDeC/Cs/Cs)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {1,S} {3,S} +3 Cs u0 {1,S} {5,S} {6,S} +4 H u0 {1,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 252, - label = "Cs_H_out_Cs2_cy4", + index = 299, + label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {3,S} {4,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {1,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 253, - label = "Cs_H_out_Cs2_cy5", + index = 300, + label = "Cs_H_out_H/(NonDeC/O)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {3,S} {6,S} -6 Cs u0 {4,S} {5,S} +4 H u0 {1,S} +5 O u0 {3,S} {6,S} +6 H u0 {5,S} """, kinetics = None, ) entry( - index = 254, - label = "Cs_H_out_NDMustO", + index = 301, + label = "Cs_H_out_H/NonDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 O u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 255, - label = "Cs_H_out_OneDe", - group = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", - kinetics = None, -) - -entry( - index = 256, - label = "Cs_H_out_Ct", + index = 302, + label = "Cs_H_out_H/NonDeS", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,T} -4 [Cs,O] u0 {1,S} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 S u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 257, - label = "Cs_H_out_CO", + index = 303, + label = "Cs_H_out_H/OneDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 O u0 {3,D} -6 R u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,CS,CO] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 258, - label = "Cs_H_out_CS", + index = 304, + label = "Cs_H_out_H/Ct", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 S u0 {3,D} -6 R u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Ct u0 {1,S} {5,T} +4 H u0 {1,S} +5 C u0 {3,T} {6,S} +6 R u0 {5,S} """, kinetics = None, ) entry( - index = 259, - label = "Cs_H_out_Cd", + index = 305, + label = "Cs_H_out_H/CO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 R u0 {5,S} -8 R u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 CO u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 O u0 {3,D} +6 R u0 {3,S} """, kinetics = None, ) entry( - index = 260, - label = "Cs_H_out_TwoDe", - group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt}", + index = 306, + label = "Cs_H_out_H/CS", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 CS u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 S u0 {3,D} +6 R u0 {3,S} +""", kinetics = None, ) entry( - index = 261, - label = "Cs_H_out_CtCt", + index = 307, + label = "Cs_H_out_H/Cd", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 C u0 {1,S} {5,T} -4 C u0 {1,S} {7,T} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} -7 C u0 {4,T} {8,S} -8 R u0 {7,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 262, - label = "Cs_H_out_CdCt", + index = 308, + label = "Cs_H_out_H/(Cd-Cd-Cd)", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {9,S} -4 C u0 {1,S} {7,T} -5 C u0 {3,D} {6,S} {10,S} -6 R u0 {5,S} -7 C u0 {4,T} {8,S} -8 C u0 {7,S} -9 R u0 {3,S} -10 R u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {5,S} """, kinetics = None, ) entry( - index = 263, - label = "Cs_H_out_CdCd", + index = 309, + label = "Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd)", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {9,S} -4 C u0 {1,S} {7,D} {10,S} -5 C u0 {3,D} {6,S} {11,S} -6 R u0 {5,S} -7 C u0 {4,D} {8,S} {12,S} -8 C u0 {7,S} -9 R u0 {3,S} -10 R u0 {4,S} -11 R u0 {5,S} -12 R u0 {7,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} """, kinetics = None, ) entry( - index = 264, - label = "Cs_H_out_OOH", + index = 310, + label = "Cs_H_out_H/Cd/C/Cb", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 R u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +3 Cd u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 C u0 {3,D} {7,S} {8,S} +6 R u0 {3,S} +7 Cb u0 {5,S} +8 R u0 {5,S} """, kinetics = None, ) entry( - index = 265, - label = "Cs_H_out_OOH/Cs", + index = 311, + label = "Cs_H_out_H/AromDe", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -3879,6 +4547,7 @@ L5: R2H_S_cy3 L5: R2H_S_cy4 L5: R2H_S_cy5 + L6: R2H_S_cys2_5_7 L4: R2H_D L4: R2H_B L2: R3Hall @@ -3903,6 +4572,7 @@ L5: R3H_SB L4: R3H_MS L5: R3H_DS + L6: R3H_DS_benzofulvenyl L5: R3H_TS L5: R3H_BS L4: R3H_BB @@ -3913,6 +4583,8 @@ L4: R4H_RSR L5: R4H_RSS L6: R4H_SSS + L7: R4H_SS(Cd)S + L7: R4H_S(Cd)SS L7: R4H_SSS_SCs L7: R4H_SSS_CsS L7: R4H_SSS_OCs @@ -3934,6 +4606,8 @@ L5: R4H_RSB L6: R4H_SSB L6: R4H_DSB + L7: R4H_D(S)SB + L8: R4H_DSB_benzofulvenyl L6: R4H_TSB L6: R4H_BSB L4: R4H_SMS @@ -3954,6 +4628,8 @@ L5: R5H_SSSR L6: R5H_SSSS L7: R5H_CCC + L8: R5H_CCC(Cd) + L8: R5H_C(Cd)CC L8: R5H_CCC_O L8: R5H_CC(O2d)CC L8: R5H_CCC(O2d)C @@ -3984,6 +4660,7 @@ L6: R5H_BSSB L4: R5H_RSMS L5: R5H_SSMS + L6: R5H_SS(D)MS L5: R5H_DSMS L5: R5H_TSMS L5: R5H_BSMS @@ -4006,6 +4683,7 @@ L4: R5H_SBBB L4: R5H_BBBS L4: R5H_BBBB + L4: R5H_SMMS L2: R6Hall L3: R6HJ_1 L3: R6HJ_2 @@ -4015,6 +4693,8 @@ L4: R6H_RSSSR L5: R6H_SSSSR L6: R6H_SSSSS + L7: R6H_SSSS(Cd)S + L7: R6H_S(Cd)SSSS L7: R6H_SSSSS_OO L8: R6H_SSSSS_OO(Cs/Cs)Cs L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) @@ -4039,6 +4719,7 @@ L6: R6H_BSSST L6: R6H_BSSSB L4: R6H_RSSMS + L5: R6H_RS(Cd)SMS L4: R6H_RSMSR L4: R6H_SMSSR L4: R6H_SMSMS @@ -4062,19 +4743,43 @@ L3: R7H L4: R7H_OOCs4 L5: R7H_OOCCCC(Cs/Cs) + L4: R7H_SDSDSS + L2: R8Hall + L3: R8H + L4: R8H_SDSDSD L1: Y_rad_out L2: O_rad_out L2: S_rad_out L2: Cd_rad_out + L3: Cd_rad_out_double + L4: Cd_rad_out_Cd + L5: Cd_rad_out_Cd_Cb + L5: Cd_rad_out_Cd_sec_ring L3: Cd_rad_out_single L4: Cd_rad_out_singleH L4: Cd_rad_out_singleNd + L5: Cd_rad_out_Cs L4: Cd_rad_out_singleDe + L5: Cd_rad_out_singleDe_Cb + L5: Cd_rad_out_singleDe_Ct + L5: Cd_rad_out_singleDe_Cd L2: Ct_rad_out L2: Cb_rad_out L2: CO_rad_out L2: CS_rad_out L2: C_rad_out_single + L3: C_rad_out_2H + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L5: C_rad_out_H/Cyclopentadiene + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/NonDeS + L4: C_rad_out_H/OneDe + L5: C_rad_out_H/(Cd-Cd-Cd-Cd-Cd) + L5: C_rad_out_H/(Cd-Cd-Cd) + L5: C_rad_out_H/Cd + L5: C_rad_out_H/Cb + L5: C_rad_out_H/Ct L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -4084,15 +4789,13 @@ L5: C_rad_out_NDMustO L4: C_rad_out_OneDe L5: C_rad_out_OneDe/Cs - L5: C_rad_out_OneDe/O - L5: C_rad_out_OneDe/S - L4: C_rad_out_TwoDe - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/NonDeS - L4: C_rad_out_H/OneDe - L3: C_rad_out_2H + L5: C_rad_out_OneDe/O + L5: C_rad_out_OneDe/S + L4: C_rad_out_TwoDe + L5: C_rad_out_Cd/Cd + L6: C_rad_out_Cd/Cd_cyc5 + L7: C_rad_out_Cd/Cd_cyc5_cyc6 + L5: C_rad_out_Cd/Cb L1: XH_out L2: CO_H_out L2: O_H_out @@ -4101,14 +4804,18 @@ L2: S_H_out L2: Cd_H_out_double L3: Cd_H_out_doubleC + L4: Cd_H_out_double(Cd-Cd-Cd-Cd) L2: Cd_H_out_single L3: Cd_H_out_singleH L3: Cd_H_out_singleNd L3: Cd_H_out_singleDe + L4: Cd_H_out_Cb + L4: Cd_H_out_CdCb L2: Cs_H_out - L3: Cs_H_out_OOH + L3: Cs_H_out_OOH L4: Cs_H_out_OOH/Cs L4: Cs_H_out_OOH/H + L3: Cs_H_out_2H L3: Cs_H_out_noH L4: Cs_H_out_NonDe L5: Cs_H_out_Cs2 @@ -4121,10 +4828,13 @@ L5: Cs_H_out_CO L5: Cs_H_out_CS L5: Cs_H_out_Cd + L6: Cs_H_out_(CdCdCd) L4: Cs_H_out_TwoDe L5: Cs_H_out_CtCt L5: Cs_H_out_CdCt L5: Cs_H_out_CdCd + L5: CPD + L4: Cs_H_out_AromDe L3: Cs_H_out_1H L4: Cs_H_out_H/NonDeC L5: Cs_H_out_H/(NonDeC/Cs) @@ -4138,8 +4848,427 @@ L5: Cs_H_out_H/CO L5: Cs_H_out_H/CS L5: Cs_H_out_H/Cd - L3: Cs_H_out_2H + L6: Cs_H_out_H/(Cd-Cd-Cd) + L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) + L6: Cs_H_out_H/Cd/C/Cb + L4: Cs_H_out_H/AromDe +""" +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {3,B} {4,B} +3 Cb u0 {2,B} {6,B} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {6,B} {7,B} +6 Cb u0 {3,B} {5,B} +7 *2 Cb u0 {4,B} {5,B} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,D} {4,S} +3 C u0 {2,D} {6,S} +4 C u0 {2,S} {7,D} +5 C u0 {6,D} {7,S} +6 C u0 {3,S} {5,D} +7 *2 C u0 {4,D} {5,S} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,S} {4,D} +3 C u0 {2,S} {6,D} +4 C u0 {2,D} {7,S} +5 C u0 {6,S} {7,D} +6 C u0 {3,D} {5,S} +7 *2 C u0 {4,S} {5,D} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 *1 R!H u1 {1,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 Cb u0 {7,B} {8,B} +7 *2 Cb u0 {4,B} {6,B} {9,S} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 C u0 {7,D} {8,S} +7 *2 C u0 {4,S} {6,D} {9,S} +8 C u0 {5,D} {6,S} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {7,S} {8,D} +7 *2 C u0 {4,D} {6,S} {9,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 Cb u0 {7,B} {8,B} +7 *2 Cb u0 {4,B} {6,B} {9,S} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {7,S} {8,D} +7 *2 C u0 {4,D} {6,S} {9,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 C u0 {7,D} {8,S} +7 *2 C u0 {4,S} {6,D} {9,S} +8 C u0 {5,D} {6,S} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_cyc6_sidegroup_to_1_position_of_double_bonded_sidechain_dir_1", + group = +""" +1 *1 R!H u1 {2,D} +2 R!H u0 {1,D} {3,[S,D,T,B]} {4,[S,D,T,B]} +3 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {7,[S,D,T,B]} +5 *2 R!H u0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,S} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {3,B} {4,B} +3 Cb u0 {2,B} {6,B} +4 Cb u0 {2,B} {7,B} +5 *2 Cb u0 {6,B} {7,B} {8,S} +6 Cb u0 {3,B} {5,B} +7 Cb u0 {4,B} {5,B} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,D} {4,S} +3 C u0 {2,D} {6,S} +4 C u0 {2,S} {7,D} +5 *2 C u0 {6,D} {7,S} {8,S} +6 C u0 {3,S} {5,D} +7 C u0 {4,D} {5,S} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,S} {4,D} +3 C u0 {2,S} {6,D} +4 C u0 {2,D} {7,S} +5 *2 C u0 {6,S} {7,D} {8,S} +6 C u0 {3,D} {5,S} +7 C u0 {4,S} {5,D} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 *1 R!H u1 {1,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 *2 Cb u0 {7,B} {8,B} {9,S} +7 Cb u0 {4,B} {6,B} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 *2 C u0 {7,D} {8,S} {9,S} +7 C u0 {4,S} {6,D} +8 C u0 {5,D} {6,S} +9 *3 H u0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 *2 C u0 {7,S} {8,D} {9,S} +7 C u0 {4,D} {6,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 *2 Cb u0 {7,B} {8,B} {9,S} +7 Cb u0 {4,B} {6,B} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 *2 C u0 {7,S} {8,D} {9,S} +7 C u0 {4,D} {6,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", + group = """ +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 *2 C u0 {7,D} {8,S} {9,S} +7 C u0 {4,S} {6,D} +8 C u0 {5,D} {6,S} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. +""", ) forbidden( @@ -4345,6 +5474,46 @@ """, ) +forbidden( + label = "fulvene_H_mig_ring_edge_to_tail", + group = +""" +1 *1 C u1 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *2 C u0 {3,S} {6,S} {7,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents the fulvene + H radical with radical site on the tail from abstracting an H +from the far edge of the ring +""", +) + +forbidden( + label = "fulvene_H_mig_tail_to_ring_edge", + group = +""" +1 *2 C u1 {2,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H +from the end of the tail +""", +) + forbidden( label = "fused55_212", group = @@ -5238,43 +6407,3 @@ """, ) -########## -forbidden( - label = "fulvene_H_mig_ring_edge_to_tail", - group = -""" -1 *1 C u1 {2,S} -2 C u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} {5,S} -4 C u0 {2,S} {6,D} -5 *2 C u0 {3,S} {6,S} {7,S} -6 C u0 {4,D} {5,S} -7 *3 H u0 {5,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Prevents the fulvene + H radical with radical site on the tail from abstracting an H -from the far edge of the ring -""", -) - -forbidden( - label = "fulvene_H_mig_tail_to_ring_edge", - group = -""" -1 *2 C u1 {2,S} {7,S} -2 C u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} {5,S} -4 C u0 {2,S} {6,D} -5 *1 C u0 {3,S} {6,S} -6 C u0 {4,D} {5,S} -7 *3 H u0 {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H -from the end of the tail -""", -) diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index 02d58f7854..f9a7dd547f 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -54,7 +54,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -76,7 +76,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -98,7 +98,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -120,7 +120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -142,7 +142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -164,7 +164,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -186,7 +186,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -208,7 +208,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -230,7 +230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -250,7 +250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -270,7 +270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -290,7 +290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -310,7 +310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -330,7 +330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -350,7 +350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -370,7 +370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -390,7 +390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -410,7 +410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -430,7 +430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -450,7 +450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -470,7 +470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -489,7 +489,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -501,14 +501,14 @@ index = 638, label = "R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (3.59E+05, 's^-1'), + A = (359000, 's^-1'), n = 2.05, alpha = 0, E0 = (36.3, 'kcal/mol'), Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR""", ) @@ -523,7 +523,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -542,7 +542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -561,7 +561,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -580,7 +580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -599,7 +599,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -618,7 +618,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -637,7 +637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -656,7 +656,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -675,7 +675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -694,7 +694,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -713,7 +713,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -732,7 +732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -751,7 +751,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -770,7 +770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -789,7 +789,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -808,7 +808,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -827,7 +827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -846,7 +846,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -865,7 +865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -884,7 +884,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -903,7 +903,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -922,7 +922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -941,7 +941,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -960,7 +960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -979,7 +979,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -998,7 +998,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1017,7 +1017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1036,7 +1036,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1055,7 +1055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1074,7 +1074,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1093,7 +1093,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1112,7 +1112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1131,7 +1131,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1150,7 +1150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1169,7 +1169,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1188,7 +1188,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1207,7 +1207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1226,7 +1226,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1245,7 +1245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1264,7 +1264,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1283,7 +1283,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1302,7 +1302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1321,7 +1321,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1340,7 +1340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1359,7 +1359,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1378,7 +1378,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1397,7 +1397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1416,7 +1416,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1435,7 +1435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1454,7 +1454,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1473,7 +1473,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1492,7 +1492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1511,7 +1511,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1530,7 +1530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1549,7 +1549,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1568,7 +1568,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1587,7 +1587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1606,7 +1606,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1625,7 +1625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1644,7 +1644,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1663,7 +1663,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1682,7 +1682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1701,7 +1701,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1720,7 +1720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1739,7 +1739,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""calculated BMK/cbsb7 Aaron Vandeputte""", longDesc = u""" @@ -1758,7 +1758,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1777,7 +1777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1796,7 +1796,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1815,7 +1815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1834,7 +1834,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1853,7 +1853,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1872,7 +1872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1891,7 +1891,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1910,7 +1910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1929,7 +1929,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1948,7 +1948,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1967,7 +1967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1986,7 +1986,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2005,7 +2005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2024,7 +2024,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2043,7 +2043,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2062,7 +2062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2081,7 +2081,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2100,7 +2100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2119,7 +2119,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2138,7 +2138,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2157,7 +2157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2176,7 +2176,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2195,7 +2195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2214,7 +2214,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2233,7 +2233,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2252,7 +2252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2271,7 +2271,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2290,7 +2290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2309,7 +2309,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2328,7 +2328,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2347,7 +2347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2366,7 +2366,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2385,7 +2385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2404,7 +2404,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2423,7 +2423,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2442,7 +2442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2461,7 +2461,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2480,7 +2480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2499,7 +2499,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2518,7 +2518,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2537,7 +2537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2556,7 +2556,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2575,7 +2575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2594,7 +2594,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2613,7 +2613,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2632,7 +2632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2651,7 +2651,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2670,7 +2670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2689,7 +2689,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2708,7 +2708,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2727,7 +2727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2746,7 +2746,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2765,7 +2765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2784,7 +2784,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2803,7 +2803,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2822,7 +2822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2841,7 +2841,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2860,7 +2860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2879,7 +2879,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2898,7 +2898,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2917,7 +2917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2936,7 +2936,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2955,7 +2955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2974,7 +2974,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2993,7 +2993,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3012,7 +3012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3031,7 +3031,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3050,7 +3050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3069,7 +3069,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3088,7 +3088,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3107,7 +3107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3126,7 +3126,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3145,7 +3145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3164,7 +3164,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3183,7 +3183,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3202,7 +3202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3221,7 +3221,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3240,7 +3240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3259,7 +3259,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3278,7 +3278,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3297,7 +3297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3316,7 +3316,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3335,7 +3335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3354,7 +3354,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3373,7 +3373,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3392,7 +3392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3411,7 +3411,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3430,7 +3430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3449,7 +3449,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3468,7 +3468,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3487,7 +3487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3506,7 +3506,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3525,7 +3525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3544,7 +3544,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3563,7 +3563,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3575,14 +3575,14 @@ index = 801, label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", kinetics = ArrheniusEP( - A = (5.35e+9, 's^-1'), + A = (5.35e+09, 's^-1'), n = 0.98, alpha = 0, E0 = (39.58, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3601,7 +3601,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3620,7 +3620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3639,7 +3639,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3658,7 +3658,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3677,7 +3677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3696,7 +3696,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3710,7 +3710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3724,7 +3724,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3738,7 +3738,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3752,7 +3752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3766,7 +3766,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3780,7 +3780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3799,7 +3799,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3818,7 +3818,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3837,7 +3837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3856,7 +3856,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3875,7 +3875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3894,7 +3894,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3913,7 +3913,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3932,7 +3932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3951,7 +3951,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -3971,7 +3971,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -3991,7 +3991,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -4011,7 +4011,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -4031,7 +4031,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -4045,7 +4045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4064,7 +4064,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4083,7 +4083,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4102,7 +4102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4121,7 +4121,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4136,7 +4136,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4155,7 +4155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4174,7 +4174,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4193,7 +4193,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4212,7 +4212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4231,7 +4231,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4250,7 +4250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4269,7 +4269,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4288,7 +4288,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4307,7 +4307,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4326,7 +4326,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4345,7 +4345,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4364,7 +4364,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4383,7 +4383,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4402,7 +4402,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4421,7 +4421,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 calculations.""", longDesc = u""" @@ -4443,7 +4443,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/1d h.r. corrections""", longDesc = u""" @@ -4476,7 +4476,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4491,7 +4491,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4506,7 +4506,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4521,7 +4521,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4536,7 +4536,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4551,7 +4551,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4566,7 +4566,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4581,7 +4581,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4596,7 +4596,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4611,7 +4611,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4626,7 +4626,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4641,7 +4641,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4656,7 +4656,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4671,7 +4671,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4686,7 +4686,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4701,7 +4701,7 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", ) @@ -4716,7 +4716,7 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", ) @@ -4731,7 +4731,7 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", ) @@ -4911,7 +4911,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4926,7 +4926,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4941,7 +4941,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4956,7 +4956,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4971,7 +4971,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4986,7 +4986,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5001,7 +5001,7 @@ Tmin = (300, 'K'), Tmax = (1550, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc, HO approx""", ) @@ -5016,7 +5016,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5031,7 +5031,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5046,7 +5046,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5061,7 +5061,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5076,7 +5076,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5091,7 +5091,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5106,7 +5106,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5121,7 +5121,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5136,7 +5136,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Obtained by reversing rate rule 1006""", ) @@ -5151,7 +5151,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Obtained by reversing rate rule 1010""", ) @@ -5166,7 +5166,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5181,7 +5181,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5196,7 +5196,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5211,7 +5211,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5226,7 +5226,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5241,7 +5241,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5256,7 +5256,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5271,7 +5271,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5279,14 +5279,14 @@ index = 1024, label = "R5H_SMSS;C_rad_out_2H;Cs_H_out_H/Cd", kinetics = ArrheniusEP( - A = (2.40E+03, 's^-1'), + A = (2400, 's^-1'), n = 2.15, alpha = 0, E0 = (22.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 1D-HR""", ) @@ -5301,7 +5301,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5316,7 +5316,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5331,7 +5331,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5346,7 +5346,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5361,7 +5361,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5376,7 +5376,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""estimate""", ) @@ -5391,7 +5391,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""estimate""", ) @@ -5406,7 +5406,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", ) @@ -5421,7 +5421,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", ) @@ -5436,7 +5436,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5451,7 +5451,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5466,7 +5466,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5481,7 +5481,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5496,7 +5496,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5511,7 +5511,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5526,7 +5526,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5541,7 +5541,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5556,7 +5556,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5571,7 +5571,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5586,7 +5586,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5601,7 +5601,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", ) @@ -5616,7 +5616,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", ) @@ -5631,7 +5631,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", ) @@ -5646,12 +5646,13 @@ Tmin = (700, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5665,12 +5666,13 @@ Tmin = (700, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5684,12 +5686,13 @@ Tmin = (700, 'K'), Tmax = (1800, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5703,12 +5706,13 @@ Tmin = (700, 'K'), Tmax = (1800, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5722,12 +5726,13 @@ Tmin = (700, 'K'), Tmax = (1800, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5741,25 +5746,26 @@ Tmin = (600, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2d,d,p)""", - longDesc = """ + longDesc = +u""" BMK/6-311G(2d,d,p) TST Eckart, no HR. calculated for cycC5H5-CH2 -> cycC5H4-CH3 - """, +""", ) entry( index = 1057, label = "R4H_MMS;Cd_rad_out;Cs_H_out", kinetics = ArrheniusEP( - A = (1.0E-10, 's^-1'), + A = (1e-10, 's^-1'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte guess""", ) @@ -5767,13 +5773,14 @@ index = 1058, label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe", kinetics = ArrheniusEP( - A = (1.0E-10, 's^-1'), + A = (1e-10, 's^-1'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte guess""", ) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index a28fa21682..9e4642f17d 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1,372 +1,882 @@ -C7H9-14 +C:CCC[CH2] multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H5-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CCCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C9H9-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H9-15 +S2C4b multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {1,S} {6,D} {16,S} +1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *2 O u0 p2 c0 {5,S} {13,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} + +C9H9-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} -C7H9-16 +C9H9-15 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {15,S} -7 C u0 p0 c0 {2,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H9-17 +C9H9-13 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {6,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} -7 C u0 p0 c0 {4,S} {5,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-10 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H9-10 +C9H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} +1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,D} {9,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C10H9-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} 5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {3,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-21 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C7H9-11 +C10H9-22 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-23 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 *1 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} -C7H9-12 +C10H9-24 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {17,S} +10 C u0 p0 c0 {7,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} + +C10H9-25 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {6,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,S} {3,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {3,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C9H9-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H9-13 +C9H9-19 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -S1C4b -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} -5 O u0 p2 c0 {4,D} -6 *2 O u0 p2 c0 {4,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {6,S} - -C7H9-18 +C2H3O3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *4 O u0 p2 c0 {2,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 *1 O u1 p2 c0 {3,S} + +C10H9-30 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {5,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} -C7H9-19 +C:C(C)CC[CH2] multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CC[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} -S2C4b +C6H9-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} -4 O u0 p2 c0 {3,D} -5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 *2 O u0 p2 c0 {5,S} {13,S} +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} -C7H9-8 +[CH2]CCCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *1 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} -S1C4 +C6H9-6 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {12,D} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 *1 O u1 p2 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C7H7-6 +C6H9-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} -C2H3O3 +C6H9-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *4 O u0 p2 c0 {2,S} {8,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 *1 O u1 p2 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C6H7-4 +C:CCCC:C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} -4 C u0 p0 c0 {2,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,D} {17,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C7H7-9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {2,B} {6,B} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C7H7-7 +C10H9-34 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C6H7-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C6H7-7 +C:C([CH2])CC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {12,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C10H11-4 +CCCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} -7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {5,D} {9,S} {18,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} + +C10H11-9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +CCCCCCC[CH2]-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} + +C10H9-33 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-32 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C10H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,D} {6,S} {14,S} +5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} +7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {9,S} @@ -396,69 +906,3373 @@ multiplicity 2 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C6H7-8 +C10H11-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} +3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {5,S} {8,D} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C10H9-28 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C7H7-14 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C:CCCCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +[CH2]C:CCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {8,S} +5 *6 C u0 p0 c0 {4,D} {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C9H9-29 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} + +C7H7-10 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C9H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C10H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} + +C2H3O3-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 *2 O u0 p2 c0 {3,S} {8,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {4,S} + +C10H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} + +C10H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *1 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} + +[CH2]CCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C9H9-28 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C:C([CH2])CC:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *7 C u0 p0 c0 {6,S} {8,D} {14,S} +8 *5 C u0 p0 c0 {7,D} {9,S} {15,S} +9 *2 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +CC[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCCC[CH]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 *5 C u0 p0 c0 {5,S} {8,S} {19,S} {20,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C:CCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {14,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C6H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C7H7-13 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,D} {7,S} {12,S} +7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C10H7-4 +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} +3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {11,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H11-18 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C:C(C)C:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C9H9-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:C[CH]C:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {12,S} +7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C9H9-22 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C9H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C9H11-9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C9H11-6 +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +C:C[CH]CC:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {15,S} +8 *1 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:C(C)[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC:C[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CCCCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C10H9-26 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {2,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C:C([CH2])CC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {14,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +CC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C:C(C)C[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {5,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C10H9-27 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C6H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C5H5-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C6H7-9 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H7O2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *1 O u1 p2 c0 {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C10H11-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-14 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C6H7-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C10H11-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,B} {7,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {15,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} + +C10H9-13 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-12 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {15,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H11-17 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-19 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} + +C10H9-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C6H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C[CH]CCCCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {19,S} {20,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +S1C4 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 *1 O u1 p2 c0 {4,S} + +C6H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C4H7O2b +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} +5 *1 O u0 p2 c0 {2,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} + +C8H7-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C:C(C)C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C:C(C)CC[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 C u0 p0 c0 {6,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +[CH2]CCCCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 *3 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C4H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C7H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C10H9-14 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H11-20 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-21 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C:CC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C10H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 C u0 p0 c0 {2,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-23 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} +7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C:C(C)CCC[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 C u0 p0 c0 {7,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C10H11-24 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 *7 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *9 C u0 p0 c0 {3,D} {10,S} {21,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {15,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 *8 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C[CH]CCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H5-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C:CCCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C:CCCCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} + +CCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +CCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C:C([CH2])C +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C:C[CH]CCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C3H3O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *5 O u0 p2 c0 {1,S} {5,S} +3 *1 C u1 p0 c0 {4,D} {7,S} +4 *4 C u0 p0 c0 {3,D} {5,D} +5 *6 C u0 p0 c0 {2,S} {4,D} {8,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +C:C([CH2])CCCC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +7 *5 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *2 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C7H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +[CH2]CCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C:C[CH]CCCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 *1 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 *3 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C7H7-11 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {8,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {9,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *5 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C:C(C)CCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C:C[CH]CCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *1 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +S2C4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C:C([CH2])CCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +CC:CC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *6 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C10H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-4 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} + +C10H9-7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 *1 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C9H9-27 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +C9H9-26 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {4,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-25 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +C9H9-24 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {15,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} + +C10H9-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C9H9-21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-20 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:C([CH2])CCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *7 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +CCCCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *8 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C:C([CH2])C:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {11,S} +7 *5 C u0 p0 c0 {6,D} {8,S} {12,S} +8 *2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +[CH2]C:CCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *7 C u0 p0 c0 {4,D} {6,S} {10,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C7H7-12 +multiplicity 2 +1 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {5,S} {11,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 *5 C u0 p0 c0 {1,D} {7,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {7,S} {10,S} +6 C u0 p0 c0 {3,S} {7,D} {12,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C7H9-14 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-15 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-12 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +S1C4b +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 *2 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {6,S} + +[CH2]C +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C7H9-18 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C[CH]CCCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C:C([CH2])CCCCC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +7 *7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *5 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {20,S} {21,S} +10 C u0 p0 c0 {9,S} {11,D} {22,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 *3 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +CCCCCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C:C[CH]CCC:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {6,S} {8,D} {17,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {18,S} +9 *1 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 *3 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H11-19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {6,S} {8,D} {21,S} +10 C u0 p0 c0 {5,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C:C[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C6H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CC:CCC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {12,S} +3 *7 C u0 p0 c0 {2,D} {4,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C:C(C)CC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,D} {17,S} +6 *5 C u0 p0 c0 {5,D} {7,S} {18,S} +7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C4H5-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C9H9-30 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} + +C9H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +C9H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C4H5-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C10H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *1 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} + +C:C[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} + +C:C([CH2])CCC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *2 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H9-9 +CCCCCCC[CH2]-1 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {13,S} -6 C u0 p0 c0 {1,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 *3 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} -C6H7-3 +C10H9 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C5H5-2 +C[CH2] multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -6 *3 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} C7H9-21 multiplicity 2 @@ -479,29 +4293,24 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C10H11-18 +C7H9-20 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {19,S} -7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} -8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C7H9-22 multiplicity 2 @@ -522,6 +4331,27 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + C5H5 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -535,261 +4365,211 @@ multiplicity 2 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -C4H7O2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C10H11-11 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {10,D} {17,S} -5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {4,D} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C10H11-10 +C4H5-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {8,D} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {5,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C10H11-13 +C9H9-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-12 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -5 C u0 p0 c0 {1,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-15 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {6,D} {20,S} -10 C u0 p0 c0 {7,D} {8,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C10H11-14 +C9H9-5 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C10H11-17 +C9H9-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {2,S} {8,D} {16,S} -7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 C u0 p0 c0 {6,D} {7,S} {18,S} -9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -C10H11-16 +C9H9-7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} +1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C10H11-9 +C4H5 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {5,D} {17,S} -8 C u0 p0 c0 {3,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C8H7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *1 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 *3 H u0 p0 c0 {8,S} -C10H11-8 +C9H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {8,D} {9,S} {20,S} -11 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +C7H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} C7H9-4 multiplicity 2 @@ -867,22 +4647,6 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -S2C4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} -4 O u0 p2 c0 {3,D} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - C7H7-4 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} @@ -917,93 +4681,55 @@ multiplicity 2 13 *3 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -C10H11-3 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {14,S} -5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {17,S} -7 C u0 p0 c0 {4,D} {6,S} {15,S} -8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-2 +C7H7-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {5,D} {8,S} {19,S} -10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C10H11-5 +C7H7-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {2,D} {6,S} {14,S} -5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {3,D} {4,S} {16,S} -7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C6H7-5 +C6H7-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *1 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} C7H7-2 multiplicity 2 @@ -1039,220 +4765,124 @@ multiplicity 2 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -C7H9-6 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-20 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C10H11 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,D} {6,S} {15,S} -6 C u0 p0 c0 {3,D} {5,S} {16,S} -7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C7H7 +[CH2]CC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {2,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} -C6H7-2 +C:C(C)[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} - -C7H9-7 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -C2H3O3-2 +[CH2]C:CC multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *5 O u0 p2 c0 {1,S} {4,S} -4 *2 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {4,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} -C6H7 +C9H11-10 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {17,S} +5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} - -C4H7O2b -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} -5 *1 O u0 p2 c0 {2,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C7H7-8 +C3H3O2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +1 *1 O u1 p2 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} {5,S} +3 *5 C u0 p0 c0 {4,D} {5,D} +4 *2 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *6 C u0 p0 c0 {2,S} {3,D} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} -C10H11-6 +C10H9-29 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} -3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,D} {9,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} -7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {5,S} {8,D} {19,S} -10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} -C7H9 +C:CCCC[CH2] multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index a89f9aeb99..37d92af73f 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H3O3 <=> C2H3O3-2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2.3e+09, 's^-1', '*|/', 2.51189), n = 0.75, @@ -18,43 +18,45 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "14", - pages = """1131-1155""", - year = "2012", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'14'", + pages = """'1131-1155'""", + year = "'2012'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" Quantum chemistry calculations at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. -DOI: 10.1039/C1CP22765C +DOI: 10.1039/C1CP22765C """, ) entry( - index = 2, + index = 1, label = "S1C4 <=> S1C4b", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.775e+09, 's^-1', '*|/', 3.0), + A = (1.775e+09, 's^-1', '*|/', 3), n = 0.686, Ea = (6.774, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["E. E. Dames", "W. H. Green"], - title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = "Intl. J. Chem. Kin.", - volume = "48(9)", - pages = """544-555""", - year = "2016", + authors = ["'E. E. Dames'", "'W. H. Green'"], + title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', + journal = "'Intl. J. Chem. Kin.'", + volume = "'48(9)'", + pages = """'544-555'""", + year = "'2016'", ), referenceType = "theory", + rank = 10, shortDesc = u"""TST calculations at M08SO/MG3S level""", longDesc = u""" @@ -66,24 +68,25 @@ ) entry( - index = 3, + index = 2, label = "S2C4 <=> S2C4b", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.540e+04, 's^-1', '*|/', 3.0), + A = (15400, 's^-1', '*|/', 3), n = 2.338, Ea = (7.127, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["E. E. Dames", "W. H. Green"], - title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = "Intl. J. Chem. Kin.", - volume = "48(9)", - pages = """544-555""", - year = "2016", + authors = ["'E. E. Dames'", "'W. H. Green'"], + title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', + journal = "'Intl. J. Chem. Kin.'", + volume = "'48(9)'", + pages = """'544-555'""", + year = "'2016'", ), referenceType = "theory", + rank = 10, shortDesc = u"""TST calculations at M08SO/MG3S level""", longDesc = u""" @@ -95,17 +98,17 @@ ) entry( - index = 4, + index = 3, label = "C4H7O2 <=> C4H7O2b", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( - A = (6.358e+01, 's^-1', '*|/', 3.66), + A = (63.58, 's^-1', '*|/', 3.66), n = 2.81162, - Ea = (8.231, 'kcal/mol', '+|-', 1.00), + Ea = (8.231, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), - reference = None, referenceType = "theory", + rank = 10, shortDesc = u"""TST calculations at M08SO/MG3S level by edames""", longDesc = u""" @@ -114,11 +117,11 @@ ) entry( - index = 5, + index = 4, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.97e+06, 's^-1'), n=1.8, Ea=(37.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -127,11 +130,11 @@ ) entry( - index = 6, + index = 5, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.81e+07, 's^-1'), n=1.72, Ea=(44.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -140,11 +143,11 @@ ) entry( - index = 7, + index = 6, label = "C7H9-5 <=> C7H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.37e+06, 's^-1'), n=1.6, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -153,11 +156,11 @@ ) entry( - index = 8, + index = 7, label = "C7H9-7 <=> C7H9-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.88e+09, 's^-1'), n=1, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -166,11 +169,11 @@ ) entry( - index = 9, + index = 8, label = "C7H9-9 <=> C7H9-10", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.36e+08, 's^-1'), n=1.39, Ea=(24.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -179,11 +182,11 @@ ) entry( - index = 10, + index = 9, label = "C7H9-11 <=> C7H9-12", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.11e+09, 's^-1'), n=1.34, Ea=(47.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -192,11 +195,11 @@ ) entry( - index = 11, + index = 10, label = "C7H9-13 <=> C7H9-14", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.03e+06, 's^-1'), n=1.96, Ea=(50.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -205,11 +208,11 @@ ) entry( - index = 12, + index = 11, label = "C7H9-15 <=> C7H9-16", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(367000, 's^-1'), n=2.24, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -218,11 +221,11 @@ ) entry( - index = 13, + index = 12, label = "C7H9-17 <=> C7H9-18", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0.87, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -231,11 +234,11 @@ ) entry( - index = 14, + index = 13, label = "C7H9-19 <=> C7H9-20", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(285000, 's^-1'), n=2.15, Ea=(43.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -244,11 +247,11 @@ ) entry( - index = 15, + index = 14, label = "C7H9-21 <=> C7H9-22", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(671000, 's^-1'), n=2.07, Ea=(48.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -257,11 +260,11 @@ ) entry( - index = 16, + index = 15, label = "C7H7 <=> C7H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.41e+08, 's^-1'), n=1.52, Ea=(38.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -270,11 +273,11 @@ ) entry( - index = 17, + index = 16, label = "C7H7-3 <=> C7H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -283,11 +286,11 @@ ) entry( - index = 18, + index = 17, label = "C7H7-5 <=> C7H7-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -296,11 +299,11 @@ ) entry( - index = 19, + index = 18, label = "C7H7-7 <=> C7H7-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -308,14 +311,12 @@ """, ) - - entry( - index = 20, + index = 19, label = "C5H5 <=> C5H5-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.15e+10, 's^-1'), n=0.98, Ea=(26.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -324,11 +325,11 @@ ) entry( - index = 21, + index = 20, label = "C6H7 <=> C6H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.71e+10, 's^-1'), n=1.01, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -337,11 +338,11 @@ ) entry( - index = 22, + index = 21, label = "C6H7-3 <=> C6H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=1.01, Ea=(28.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -350,11 +351,11 @@ ) entry( - index = 23, + index = 22, label = "C6H7-5 <=> C6H7-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.24e+09, 's^-1'), n=1.12, Ea=(39.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -362,14 +363,12 @@ """, ) - - entry( - index = 24, + index = 23, label = "C10H11 <=> C10H11-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(0.107, 's^-1'), n=3.67, Ea=(29.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -378,11 +377,11 @@ ) entry( - index = 25, + index = 24, label = "C10H11-3 <=> C10H11-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(250000, 's^-1'), n=1.95, Ea=(24, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -391,11 +390,11 @@ ) entry( - index = 26, + index = 25, label = "C10H11-5 <=> C10H11-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.59e+08, 's^-1'), n=1.01, Ea=(26.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -404,11 +403,11 @@ ) entry( - index = 27, + index = 26, label = "C10H11-7 <=> C10H11-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.67e+09, 's^-1'), n=1.14, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -417,11 +416,11 @@ ) entry( - index = 28, + index = 27, label = "C10H11-9 <=> C10H11-10", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.46e+07, 's^-1'), n=1.66, Ea=(31.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -430,11 +429,11 @@ ) entry( - index = 29, + index = 28, label = "C10H11-11 <=> C10H11-12", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.83e+08, 's^-1'), n=1.45, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -443,11 +442,11 @@ ) entry( - index = 30, + index = 29, label = "C10H11-13 <=> C10H11-14", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.36e+06, 's^-1'), n=1.7, Ea=(31.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -456,11 +455,11 @@ ) entry( - index = 31, + index = 30, label = "C10H11-15 <=> C10H11-16", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.78e+06, 's^-1'), n=1.75, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -469,11 +468,11 @@ ) entry( - index = 32, + index = 31, label = "C10H11-17 <=> C10H11-18", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.04e+07, 's^-1'), n=1.61, Ea=(27.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -481,18 +480,1766 @@ """, ) - +entry( + index = 32, + label = "C6H7-8 <=> C6H7-7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.107e+09, 's^-1'), n=0.879, Ea=(22.386, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) entry( index = 33, - label = "C6H7-7 <=> C6H7-8", - degeneracy = 1, - kinetics = Arrhenius(A=(0.00218, 's^-1'), n=4.91, Ea=(40.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + label = "C9H11 <=> C9H11-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i1 <=> i4 +""", +) + +entry( + index = 34, + label = "C9H11-3 <=> C9H11-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i1 <=> i7 +""", +) + +entry( + index = 35, + label = "C9H11-5 <=> C9H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i2 <=> i9 +""", +) + +entry( + index = 36, + label = "C9H11-7 <=> C9H11-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i1 <=> inew +""", +) + +entry( + index = 37, + label = "C9H11-9 <=> C9H11-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: inew <=> i4 +""", +) + +entry( + index = 38, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: c5-C6H9 <=> c5-C6H9-3 +""", +) + +entry( + index = 39, + label = "C6H9-3 <=> C6H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: c5-C6H9 <=> c5-C6H9-2 +""", +) + +entry( + index = 40, + label = "C6H9-5 <=> C6H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: c5-C6H9-3 <=> c5-C6H9-2 +""", +) + +entry( + index = 41, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W4 +""", +) + +entry( + index = 42, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W16 +""", +) + +entry( + index = 43, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W3 <=> W7 +""", +) + +entry( + index = 44, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W3 <=> W20 +""", +) + +entry( + index = 45, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W5 <=> W6 +""", +) + +entry( + index = 46, + label = "C10H9-11 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W9 <=> W7 +""", +) + +entry( + index = 47, + label = "C10H9-13 <=> C10H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W9 <=> W10 +""", +) + +entry( + index = 48, + label = "C10H9-15 <=> C10H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W10 <=> W20 +""", +) + +entry( + index = 49, + label = "C10H9-17 <=> C10H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W7 <=> W20 +""", +) + +entry( + index = 50, + label = "C6H7-9 <=> C6H7-10", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.169e+11, 's^-1'), n=0.707, Ea=(27.741, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ +""", +) + +entry( + index = 51, + label = "C10H11-19 <=> C10H11-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.07e+06, 's^-1'), n=2, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt21 <=> pdt27 +""", +) + +entry( + index = 52, + label = "C10H11-21 <=> C10H11-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt16 <=> pdt33 +""", +) + +entry( + index = 53, + label = "C10H11-23 <=> C10H11-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+06, 's^-1'), n=1.5, Ea=(33.7, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt33 <=> pdt20 +""", +) + +entry( + index = 54, + label = "C9H9 <=> C9H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W1_2 <=> W5 +""", +) + +entry( + index = 55, + label = "C9H9-3 <=> C9H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W1_2 <=> W8_9 +""", +) + +entry( + index = 56, + label = "C9H9-5 <=> C9H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W3_4 <=> W13 +""", +) + +entry( + index = 57, + label = "C9H9-7 <=> C9H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W3_4 <=> W6 +""", +) + +entry( + index = 58, + label = "C9H9-9 <=> C9H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W5 <=> W8_9 +""", +) + +entry( + index = 59, + label = "C9H9-11 <=> C9H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W6 <=> W13 +""", +) + +entry( + index = 60, + label = "C9H9-13 <=> C9H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W8_9 <=> W20 +""", +) + +entry( + index = 61, + label = "C9H9-15 <=> C9H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W8_9 <=> W11 +""", +) + +entry( + index = 62, + label = "C9H9-17 <=> C9H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W8_9 <=> W21 +""", +) + +entry( + index = 63, + label = "C9H9-19 <=> C9H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W11 <=> W21 +""", +) + +entry( + index = 64, + label = "C9H9-21 <=> C9H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W11 <=> W20 +""", +) + +entry( + index = 65, + label = "C9H9-23 <=> C9H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W21 <=> W20 +""", +) + +entry( + index = 66, + label = "C10H9-19 <=> C10H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W101 <=> W8 +""", +) + +entry( + index = 67, + label = "C10H9-21 <=> C10H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W5 <=> W103 +""", +) + +entry( + index = 68, + label = "C10H9-23 <=> C10H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W104 <=> W6 +""", +) + +entry( + index = 69, + label = "C10H9-25 <=> C10H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W106 <=> W107 +""", +) + +entry( + index = 70, + label = "C10H9-27 <=> C10H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W106 <=> W108 +""", +) + +entry( + index = 71, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W112 <=> W118 +""", +) + +entry( + index = 72, + label = "C10H9-29 <=> C10H9-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W6 <=> W118 +""", +) + +entry( + index = 73, + label = "C10H9-31 <=> C10H9-32", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W115 <=> W117 +""", +) + +entry( + index = 74, + label = "C10H9-33 <=> C10H9-34", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W102 <=> W119 +""", +) + +entry( + index = 75, + label = "C10H7 <=> C10H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", + longDesc = +u""" +Taken from entry: W2 <=> W4 +""", +) + +entry( + index = 76, + label = "C10H7-3 <=> C10H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", + longDesc = +u""" +Taken from entry: W3_6 <=> W5 +""", +) + +entry( + index = 77, + label = "C10H7-5 <=> C10H7-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", + longDesc = +u""" +Taken from entry: W3_6 <=> W7 +""", +) + +entry( + index = 78, + label = "C8H7 <=> C8H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W3 +""", +) + +entry( + index = 79, + label = "C7H7-9 <=> C7H7-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.712e+10, 's^-1'), n=0.722, Ea=(41.878, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C7H7_11 <=> C7H7_10 +""", +) + +entry( + index = 80, + label = "C9H9-25 <=> C9H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.527e+10, 's^-1'), n=0.853, Ea=(47.848, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_3 <=> C9H9_24 +""", +) + +entry( + index = 81, + label = "C9H9-27 <=> C9H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.438e+10, 's^-1'), n=0.625, Ea=(38.324, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_24 <=> C9H9_14 +""", +) + +entry( + index = 82, + label = "C9H9-29 <=> C9H9-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.231e+11, 's^-1'), n=0.765, Ea=(55.941, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_3 <=> C9H9_4 +""", +) + +entry( + index = 83, + label = "C9H9-31 <=> C9H9-32", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.677e+10, 's^-1'), n=0.839, Ea=(43.638, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_4 <=> C9H9_5 +""", +) + +entry( + index = 84, + label = "C:CC[CH2] <=> C:C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.72e+06, 's^-1'), n=1.99, Ea=(27.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.1 - 1,2 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 85, + label = "C:CCC[CH2] <=> C:C[CH]CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(25000, 's^-1'), n=2.28, Ea=(28.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.2 - 1,3 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 86, + label = "C:CCCC[CH2] <=> C:C[CH]CCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(42200, 's^-1'), n=1.93, Ea=(13.5, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.3 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 87, + label = "C:CCCCC[CH2] <=> C:C[CH]CCCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(15400, 's^-1'), n=1.87, Ea=(7.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.4 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 88, + label = "C:CCCCCC[CH2] <=> C:C[CH]CCCCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1160, 's^-1'), n=1.94, Ea=(6.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.5 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 89, + label = "C:C(C)C[CH2] <=> C:C([CH2])CC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(32400, 's^-1'), n=2.04, Ea=(19.7, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 2.1 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 90, + label = "C:C(C)CC[CH2] <=> C:C([CH2])CCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6900, 's^-1'), n=1.98, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 2.2 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 91, + label = "C:C(C)CCC[CH2] <=> C:C([CH2])CCCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(312, 's^-1'), n=2.1, Ea=(10.7, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 2.3 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 92, + label = "CC:CC[CH2] <=> [CH2]C:CCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(121000, 's^-1'), n=1.9, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 3.1 - 1,5 H-shift +Calculation was made for the trans isomer +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 93, + label = "CC:CCC[CH2] <=> [CH2]C:CCCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8010, 's^-1'), n=1.94, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 3.2 - 1,6 H-shift +Calculation was made for the trans isomer +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 94, + label = "C:C([CH2])CC:C <=> C:C(C)[CH]C:C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(20800, 's^-1'), n=2.49, Ea=(43.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 7.1 - 1,3 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 95, + label = "C:CCC:C[CH2] <=> C:C[CH]C:CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(256000, 's^-1'), n=2, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 8.1 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 96, + label = "C:C([CH2])C:CC <=> C:C(C)C:C[CH2]", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.44e+06, 's^-1'), n=1.64, Ea=(24, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 9.1 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 97, + label = "C:C(C)[CH2] <=> C:C([CH2])C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(235500, 's^-1'), n=2.44, Ea=(51.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.1 - 1,3 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 98, + label = "C:C([CH2])CCC:C <=> C:C(C)C[CH]C:C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(103200, 's^-1'), n=2.04, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.2 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 99, + label = "C:C([CH2])CCCC:C <=> C:C(C)CC[CH]C:C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(18840, 's^-1'), n=1.93, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.3 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 100, + label = "C:C([CH2])CCCCC:C <=> C:C(C)CCC[CH]C:C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(113.6, 's^-1'), n=2.07, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.4 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 101, + label = "CC:C[CH2] <=> [CH2]C:CC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(800000, 's^-1'), n=1.81, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 5.1 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 102, + label = "C:CCCC:C[CH2] <=> C:C[CH]CC:CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(252000, 's^-1'), n=1.85, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 5.2 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 103, + label = "C:CCCCC:C[CH2] <=> C:C[CH]CCC:CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(10940, 's^-1'), n=1.94, Ea=(20.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 5.3 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 104, + label = "C:C([CH2])CC:CC <=> C:C(C)CC:C[CH2]", + degeneracy = 3.0, + kinetics = Arrhenius(A=(63300, 's^-1'), n=1.92, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 6.1 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 105, + label = "C[CH2] <=> [CH2]C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.05e+06, 's^-1'), n=1.81, Ea=(37.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,2 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 106, + label = "CCC[CH2]-1 <=> CC[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.48e+07, 's^-1'), n=1.57, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,2 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 107, + label = "CC[CH2] <=> [CH2]CC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(88500, 's^-1'), n=2.17, Ea=(35.4, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,3 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 108, + label = "CCCC[CH2] <=> CC[CH]CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.064e+06, 's^-1'), n=1.93, Ea=(33.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,3 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 109, + label = "CCC[CH2]-2 <=> [CH2]CCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(114000, 's^-1'), n=1.74, Ea=(19.8, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,4 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 110, + label = "CCCCCCC[CH2]-1 <=> CCCC[CH]CCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(754000, 's^-1'), n=1.63, Ea=(17.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,4 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 111, + label = "CCCC[CH2]-2 <=> [CH2]CCCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(68850, 's^-1'), n=1.68, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,5 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 112, + label = "CCCCC[CH2]-1 <=> C[CH]CCCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(262000, 's^-1'), n=1.62, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,5 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 113, + label = "CCCCC[CH2]-2 <=> [CH2]CCCCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3690, 's^-1'), n=1.79, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,6 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 114, + label = "CCCCCC[CH2]-1 <=> C[CH]CCCCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(25800, 's^-1'), n=1.67, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,6 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 115, + label = "CCCCCC[CH2]-2 <=> [CH2]CCCCCC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(64.2, 's^-1'), n=2.1, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,7 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 116, + label = "CCCCCCC[CH2]-2 <=> C[CH]CCCCCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1062, 's^-1'), n=1.81, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 5, + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,7 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 117, + label = "C3H3O2 <=> C3H3O2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.427, 's^-1'), n=3.311, Ea=(30.765, 'kcal/mol'), T0=(1, 'K')), + rank = 5, + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3 level with 1D rotor consideration +Jim Chu's calculation +""", +) + +entry( + index = 118, + label = "C4H5 <=> C4H5-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.992e-05, 's^-1'), n=4.805, Ea=(56.041, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 119, + label = "C4H5-3 <=> C4H5-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(606700, 's^-1'), n=2.347, Ea=(51.259, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 120, + label = "C4H5-5 <=> C4H5-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.471e+06, 's^-1'), n=1.841, Ea=(29.797, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 121, + label = "C4H5-7 <=> C4H5-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(481900, 's^-1'), n=2.375, Ea=(40.143, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 122, + label = "C4H5-2 <=> C4H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.005931, 's^-1'), n=4.271, Ea=(56.912, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 123, + label = "C4H5-4 <=> C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.63e+08, 's^-1'), n=1.73, Ea=(49.649, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 124, + label = "C4H5-6 <=> C4H5-5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.11e+06, 's^-1'), n=1.95, Ea=(42.693, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 125, + label = "C4H5-8 <=> C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.189e+07, 's^-1'), n=1.951, Ea=(50.732, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 126, + label = "C7H7-11 <=> C7H7-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(74200, 's^-1'), n=2.23, Ea=(10.59, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 127, + label = "C7H7-7 <=> C7H7-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11700, 's^-1'), n=2.78, Ea=(62.71, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 128, + label = "C7H7-13 <=> C7H7-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+06, 's^-1'), n=1.85, Ea=(26.83, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Taken from entry: C5H4CH3 <=> C5H5CH2-1 +G3SX//B3LYP/6-31G(2df,p) """, ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py index 6bd214785f..b4d2fde18a 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py @@ -11,6 +11,7 @@ reverse = "intra_ONO_NO2_migration" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,30 +20,30 @@ ]) entry( - index = 1, + index = 0, label = "RNO2", group = """ -1 *1 R u0 p0 c0 {2,S} +1 *1 R u0 p0 c0 {2,S} 2 *2 N5dc u0 p0 c+1 {1,S} {3,S} {4,D} 3 *3 O0sc u0 p3 c-1 {2,S} -4 O2d u0 p2 c0 {2,D} +4 O2d u0 p2 c0 {2,D} """, kinetics = None, ) - + entry( - index = 2, + index = 1, label = "CH3NO2", group = """ -1 *1 Cs u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +1 *1 Cs u0 p0 c0 {2,S} {5,S} {6,S} {7,S} 2 *2 N5dc u0 p0 c+1 {1,S} {3,S} {4,D} 3 *3 O0sc u0 p3 c-1 {2,S} -4 O2d u0 p2 c0 {2,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +4 O2d u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} """, kinetics = None, ) @@ -50,7 +51,7 @@ tree( """ L1: RNO2 - L2: CH3NO2 + L2: CH3NO2 """ ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt index 34dbd9d400..e69de29bb2 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt @@ -1,18 +0,0 @@ -CH3NO2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 N u0 p0 c+1 {1,S} {3,S} {4,D} -3 *3 O u0 p3 c-1 {2,S} -4 O u0 p2 c0 {2,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} - -CH3ONO -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 O u0 p2 c0 {1,S} {3,S} -3 *2 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} - diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py index f84b560926..c1d28860a1 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py @@ -7,4 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index 83a178141e..8a3bfa2e2c 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -13,6 +13,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -23,14 +24,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnOOH", group = "OR{ROOH, R2OOH, R3OOH, R4OOH}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_out", group = """ @@ -40,7 +41,7 @@ ) entry( - index = 3, + index = 2, label = "ROOH", group = """ @@ -53,7 +54,7 @@ ) entry( - index = 4, + index = 3, label = "R2OOH", group = """ @@ -67,7 +68,7 @@ ) entry( - index = 5, + index = 4, label = "R2OOH_S", group = """ @@ -81,7 +82,7 @@ ) entry( - index = 6, + index = 5, label = "R2OOH_D", group = """ @@ -95,7 +96,7 @@ ) entry( - index = 7, + index = 6, label = "R3OOH", group = """ @@ -110,7 +111,7 @@ ) entry( - index = 8, + index = 7, label = "R3OOH_SS", group = """ @@ -125,7 +126,7 @@ ) entry( - index = 9, + index = 8, label = "R3OOH_SD", group = """ @@ -140,7 +141,7 @@ ) entry( - index = 10, + index = 9, label = "R3OOH_DS", group = """ @@ -155,7 +156,7 @@ ) entry( - index = 11, + index = 10, label = "R4OOH", group = """ @@ -171,7 +172,7 @@ ) entry( - index = 12, + index = 11, label = "R4OOH_SSS", group = """ @@ -187,7 +188,7 @@ ) entry( - index = 13, + index = 12, label = "R4OOH_SSD", group = """ @@ -203,7 +204,7 @@ ) entry( - index = 14, + index = 13, label = "R4OOH_SDS", group = """ @@ -219,7 +220,7 @@ ) entry( - index = 15, + index = 14, label = "R4OOH_DSS", group = """ @@ -235,7 +236,7 @@ ) entry( - index = 16, + index = 15, label = "R4OOH_DSD", group = """ @@ -251,28 +252,28 @@ ) entry( - index = 17, - label = "Cd_rad_out_double", + index = 16, + label = "Cd_rad_out", group = """ -1 *1 [Cd,Cdd] u1 {2,D} -2 Cd u0 {1,D} +1 *1 [Cd,Cdd] u1 """, kinetics = None, ) entry( - index = 18, - label = "Cd_rad_out", + index = 17, + label = "Cd_rad_out_double", group = """ -1 *1 [Cd,Cdd] u1 +1 *1 [Cd,Cdd] u1 {2,D} +2 Cd u0 {1,D} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "Cd_rad_out_H", group = """ @@ -283,7 +284,7 @@ ) entry( - index = 20, + index = 19, label = "Cd_rad_out_ND", group = """ @@ -294,7 +295,7 @@ ) entry( - index = 21, + index = 20, label = "Cd_rad_out_De", group = """ @@ -305,7 +306,7 @@ ) entry( - index = 22, + index = 21, label = "C_rad_out_single", group = """ @@ -316,158 +317,158 @@ kinetics = None, ) +entry( + index = 22, + label = "C_rad_out_noH", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + entry( index = 23, - label = "C_rad_out_2H", + label = "C_rad_out_NonDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 24, - label = "C_rad_out_1H", + label = "C_rad_out_Cs2", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 25, - label = "C_rad_out_H/NonDeC", + label = "C_rad_out_NDMustO", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 26, - label = "C_rad_out_H/NonDeO", + label = "C_rad_out_OneDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 27, - label = "C_rad_out_H/OneDe", + label = "C_rad_out_OneDe/Cs", group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 28, - label = "C_rad_out_noH", + label = "C_rad_out_OneDe/O", group = """ -1 *1 C u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [O,S] u0 {1,S} """, kinetics = None, ) entry( index = 29, - label = "C_rad_out_NonDe", + label = "C_rad_out_TwoDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 30, - label = "C_rad_out_Cs2", + label = "C_rad_out_1H", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( index = 31, - label = "C_rad_out_NDMustO", + label = "C_rad_out_H/NonDeC", group = """ -1 *1 C u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 32, - label = "C_rad_out_OneDe", + label = "C_rad_out_H/NonDeO", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [O,S] u0 {1,S} """, kinetics = None, ) entry( index = 33, - label = "C_rad_out_OneDe/Cs", + label = "C_rad_out_H/OneDe", group = """ 1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 34, - label = "C_rad_out_OneDe/O", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 35, - label = "C_rad_out_TwoDe", + label = "C_rad_out_2H", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_OH_migration/rules.py b/input/kinetics/families/intra_OH_migration/rules.py index 57144f84be..06a6e9e131 100644 --- a/input/kinetics/families/intra_OH_migration/rules.py +++ b/input/kinetics/families/intra_OH_migration/rules.py @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -46,7 +46,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -61,7 +61,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -76,7 +76,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -91,7 +91,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -106,7 +106,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -121,7 +121,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -136,7 +136,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index 9d58b8bbca..3adbba0724 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Opening_bySradical" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = """ @@ -49,18 +50,6 @@ entry( index = 3, - label = "Cs-RR", - group = -""" -1 *1 Cs u0 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 4, label = "S", group = """ @@ -70,7 +59,7 @@ ) entry( - index = 5, + index = 4, label = "XSR3J", group = """ @@ -83,9 +72,9 @@ ) entry( - index = 6, + index = 5, label = "XSR3J_S", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -96,9 +85,9 @@ ) entry( - index = 7, + index = 6, label = "XSR3J_D", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -109,9 +98,9 @@ ) entry( - index = 8, + index = 7, label = "XSR4J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -123,9 +112,9 @@ ) entry( - index = 9, + index = 8, label = "XSR4J_SS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} @@ -137,9 +126,9 @@ ) entry( - index = 10, + index = 9, label = "XSR4J_SD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} @@ -151,9 +140,9 @@ ) entry( - index = 11, + index = 10, label = "XSR4J_DS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} @@ -165,9 +154,9 @@ ) entry( - index = 12, + index = 11, label = "XSR4J_DD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} @@ -179,9 +168,9 @@ ) entry( - index = 13, + index = 12, label = "XSR5J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -194,9 +183,9 @@ ) entry( - index = 14, + index = 13, label = "XSR5J_SSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} @@ -209,9 +198,9 @@ ) entry( - index = 15, + index = 14, label = "XSR5J_SSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} @@ -224,9 +213,9 @@ ) entry( - index = 16, + index = 15, label = "XSR5J_SDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} @@ -239,9 +228,9 @@ ) entry( - index = 17, + index = 16, label = "XSR5J_DSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} @@ -254,9 +243,9 @@ ) entry( - index = 18, + index = 17, label = "XSR5J_DDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} @@ -269,9 +258,9 @@ ) entry( - index = 19, + index = 18, label = "XSR5J_DSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} @@ -284,9 +273,9 @@ ) entry( - index = 20, + index = 19, label = "XSR5J_SDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} @@ -299,9 +288,9 @@ ) entry( - index = 21, + index = 20, label = "XSR5J_DDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} @@ -314,9 +303,9 @@ ) entry( - index = 22, + index = 21, label = "XSR6J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -330,9 +319,9 @@ ) entry( - index = 23, + index = 22, label = "XSR7J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -347,9 +336,9 @@ ) entry( - index = 24, + index = 23, label = "CJ", - group = + group = """ 1 *3 C u1 """, @@ -357,9 +346,9 @@ ) entry( - index = 25, + index = 24, label = "CdsJ", - group = + group = """ 1 *3 [Cd,Cdd] u1 """, @@ -367,9 +356,9 @@ ) entry( - index = 36, + index = 25, label = "CsJ", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 R u0 {1,S} @@ -379,70 +368,45 @@ ) entry( - index = 37, - label = "CsJ-Cs", - group = + index = 26, + label = "CsJ-Cd", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "CsJ-CsH", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "CsJ-CsCs", - group = + index = 27, + label = "CsJ-CdCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", - group = + index = 28, + label = "CsJ-CdSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 54, + index = 29, label = "CsJ-CdH", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} @@ -452,45 +416,45 @@ ) entry( - index = 55, - label = "CsJ-CdCs", - group = + index = 30, + label = "CsJ-S2s", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", - group = + index = 31, + label = "CsJ-SsCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", - group = + index = 32, + label = "CsJ-SsSs", + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 R u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 69, + index = 33, label = "CsJ-SsH", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} @@ -500,127 +464,127 @@ ) entry( - index = 70, - label = "CsJ-SsCs", - group = + index = 34, + label = "CsJ-Cs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", - group = + index = 35, + label = "CsJ-CsCs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 82, - label = "SsJ", - group = + index = 36, + label = "CsJ-CsH", + group = """ -1 *3 S2s u1 +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 150, - label = "Cs-RC", - group = + index = 37, + label = "CsJ-HH", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 151, - label = "Cs-(NonDe)C", - group = + index = 38, + label = "SsJ", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} +1 *3 S2s u1 """, kinetics = None, ) entry( - index = 153, - label = "Cs-HC", - group = + index = 39, + label = "Cs-RR", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 H u0 {1,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 154, - label = "Cs-CsC", - group = + index = 40, + label = "Cs-RS", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 Cs u0 {1,S} +2 S u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 155, - label = "Cs-(De)C", - group = + index = 41, + label = "Cs-(De)S", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} +2 S u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 157, - label = "Cs-RS", - group = + index = 42, + label = "Cs-(NonDe)S", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 R u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 158, - label = "Cs-(NonDe)S", - group = + index = 43, + label = "Cs-CsS", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 160, + index = 44, label = "Cs-HS", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} 2 S u0 {1,S} @@ -630,67 +594,92 @@ ) entry( - index = 161, - label = "Cs-CsS", - group = + index = 45, + label = "Cs-RC", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 Cs u0 {1,S} +2 C u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 162, - label = "Cs-(De)S", - group = + index = 46, + label = "Cs-(De)C", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} +2 C u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 162, - label = "Cs-HH", - group = + index = 47, + label = "Cs-(NonDe)C", + group = +""" +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Cs-CsC", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 H u0 {1,S} +2 C u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "Cs-HC", + group = +""" +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 164, - label = "S-H", - group = + index = 50, + label = "Cs-HH", + group = """ -1 *2 S2s u0 p2 c0 {2,S} -2 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 165, + index = 51, label = "S-Cs", - group = + group = """ 1 *2 S2s u0 p2 c0 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 166, + index = 52, label = "S-S2s", - group = + group = """ 1 *2 S2s u0 p2 c0 {2,S} 2 S2s u0 {1,S} @@ -699,12 +688,23 @@ ) entry( - index = 167, + index = 53, label = "S-SJ", group = """ 1 *2 S2s u0 p2 c0 {2,S} -2 S u1 {1,S} +2 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "S-H", + group = +""" +1 *2 S2s u0 p2 c0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -731,7 +731,6 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J - L1: YJ L2: CJ L3: CdsJ @@ -747,9 +746,8 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH + L4: CsJ-HH L2: SsJ - L1: Cs L2: Cs-RR L3: Cs-RS @@ -763,7 +761,6 @@ L5: Cs-CsC L5: Cs-HC L3: Cs-HH - L1: S L2: S-Cs L2: S-S2s @@ -786,8 +783,6 @@ """, ) - - forbidden( label = "RR_birad", group = diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index edec3b7f96..c2e2ff8e7d 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Opening_bySradical" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,34 +22,34 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) entry( - index = 2, - label = "YJ", + index = 1, + label = "C", group = """ -1 *3 R!H u1 +1 *1 C u0 """, kinetics = None, ) entry( - index = 3, - label = "C", + index = 2, + label = "YJ", group = """ -1 *1 C u0 +1 *3 R!H u1 """, kinetics = None, ) entry( - index = 4, + index = 3, label = "XSR3J", group = """ @@ -60,7 +61,7 @@ ) entry( - index = 5, + index = 4, label = "XSR3J_S", group = """ @@ -72,7 +73,7 @@ ) entry( - index = 6, + index = 5, label = "XSR4J", group = """ @@ -85,7 +86,7 @@ ) entry( - index = 7, + index = 6, label = "XSR4J_SS", group = """ @@ -98,7 +99,7 @@ ) entry( - index = 1002, + index = 7, label = "XSR4J_SS_Cs", group = """ @@ -111,12 +112,12 @@ ) entry( - index = 1003, + index = 8, label = "XSR4J_SS_Ss", group = """ 1 *3 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} +2 *4 S2s u0 {1,S} {3,S} 3 *2 S2s u0 p2 c0 {2,S} {4,S} 4 *1 C u0 {3,S} """, @@ -124,7 +125,7 @@ ) entry( - index = 8, + index = 9, label = "XSR4J_SD", group = """ @@ -137,7 +138,7 @@ ) entry( - index = 9, + index = 10, label = "XSR5J", group = """ @@ -151,7 +152,7 @@ ) entry( - index = 10, + index = 11, label = "XSR5J_SSS", group = """ @@ -165,7 +166,7 @@ ) entry( - index = 11, + index = 12, label = "XSR5J_SSD", group = """ @@ -179,7 +180,7 @@ ) entry( - index = 12, + index = 13, label = "XSR5J_SDS", group = """ @@ -193,7 +194,7 @@ ) entry( - index = 13, + index = 14, label = "XSR5J_SDD", group = """ @@ -207,7 +208,7 @@ ) entry( - index = 14, + index = 15, label = "XSR6J", group = """ @@ -222,7 +223,7 @@ ) entry( - index = 15, + index = 16, label = "XSR7J", group = """ @@ -238,268 +239,287 @@ ) entry( - index = 24, - label = "CJ", + index = 17, + label = "Ct", group = """ -1 *3 C u1 +1 *1 Ct u0 """, kinetics = None, ) entry( - index = 25, - label = "CdsJ", + index = 18, + label = "Cds", group = """ -1 *3 Cd u1 {2,D} -2 R!H u0 {1,D} +1 *1 Cd u0 """, kinetics = None, ) entry( - index = 36, - label = "CsJ", + index = 19, + label = "C-RRR", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "CsJ-Cs", + index = 20, + label = "C-OneDe", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", + index = 21, + label = "C-CdCsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsH", + index = 22, + label = "C-CdSsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "CsJ-CsCs", + index = 23, + label = "C-CdSsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", + index = 24, + label = "C-CtCsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "CsJ-CdH", + index = 25, + label = "C-CtSsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "CsJ-CdCs", + index = 26, + label = "C-CtSsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", + index = 27, + label = "C-CtSsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} 3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", + index = 28, + label = "C-CtCsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "CsJ-SsH", + index = 29, + label = "C-CdSsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "CsJ-SsCs", + index = 30, + label = "C-CdCsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", + index = 31, + label = "C-CtHH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, - label = "SsJ", + index = 32, + label = "C-CdHH", group = """ -1 *3 S2s u1 +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 97, - label = "Ct", + index = 33, + label = "C-NonDe", group = """ -1 *1 Ct u0 +1 *1 C u0 {2,S} {3,S} {4,S} +2 [H,Cs,O2s,S2s] u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 98, - label = "Cds", + index = 34, + label = "C-OneS", group = """ -1 *1 Cd u0 +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 [H,Cs,O2s] u0 {1,S} +4 [H,Cs,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 99, - label = "C-RRR", + index = 35, + label = "C-SsCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} - +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 100, - label = "C-NonDe", + index = 36, + label = "C-SsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [H,Cs,O2s,S2s] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 101, - label = "C-HHH", + index = 37, + label = "C-SsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 102, - label = "C-CsHH", + index = 38, + label = "C-CsCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 103, + index = 39, label = "C-CsCsH", group = """ @@ -512,235 +532,214 @@ ) entry( - index = 104, - label = "C-CsCsCs", + index = 40, + label = "C-CsHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 105, - label = "C-OneS", + index = 41, + label = "C-HHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 [H,Cs,O2s] u0 {1,S} -4 [H,Cs,O2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 106, - label = "C-SsHH", + index = 42, + label = "CJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 107, - label = "C-SsCsH", + index = 43, + label = "CdsJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u1 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 108, - label = "C-SsCsCs", + index = 44, + label = "CsJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 109, - label = "C-OneDe", + index = 45, + label = "CsJ-Cd", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 110, - label = "C-CdHH", + index = 46, + label = "CsJ-CdCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 111, - label = "C-CdCsH", + index = 47, + label = "CsJ-CdSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 112, - label = "C-CdCsCs", + index = 48, + label = "CsJ-CdH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 113, - label = "C-CdSsH", + index = 49, + label = "CsJ-S2s", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 114, - label = "C-CdSsCs", + index = 50, + label = "CsJ-SsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 115, - label = "C-CdSsSs", + index = 51, + label = "CsJ-SsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} 3 S2s u0 {1,S} -4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 116, - label = "C-CtHH", + index = 52, + label = "CsJ-SsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 117, - label = "C-CtCsH", + index = 53, + label = "CsJ-Cs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 118, - label = "C-CtCsCs", + index = 54, + label = "CsJ-CsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 119, - label = "C-CtSsH", + index = 55, + label = "CsJ-CsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 120, - label = "C-CtSsCs", + index = 56, + label = "CsJ-HH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 121, - label = "C-CtSsSs", + index = 57, + label = "SsJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 S2s u1 """, kinetics = None, ) @@ -803,7 +802,7 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH + L4: CsJ-HH L2: SsJ """ ) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py index 604a773fd7..e01f764495 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 9254f3f8aa..46a5ca9cca 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_OpeningS" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = """ @@ -38,18 +39,18 @@ ) entry( - index = 3, + index = 2, label = "S-RR", group = """ 1 *1 S2s u0 p2 c0 {2,S} -2 *2 R u0 {1,S} +2 *2 R u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "XSR3J", group = """ @@ -62,7 +63,7 @@ ) entry( - index = 5, + index = 4, label = "XSR3J_S", group = """ @@ -75,7 +76,7 @@ ) entry( - index = 1001, + index = 5, label = "XSR3J_S_Cs", group = """ @@ -88,7 +89,7 @@ ) entry( - index = 1001, + index = 6, label = "XSR3J_S_Ss", group = """ @@ -101,7 +102,7 @@ ) entry( - index = 6, + index = 7, label = "XSR3J_D", group = """ @@ -114,7 +115,7 @@ ) entry( - index = 7, + index = 8, label = "XSR4J", group = """ @@ -128,7 +129,7 @@ ) entry( - index = 8, + index = 9, label = "XSR4J_SS", group = """ @@ -142,7 +143,7 @@ ) entry( - index = 9, + index = 10, label = "XSR4J_SD", group = """ @@ -156,7 +157,7 @@ ) entry( - index = 10, + index = 11, label = "XSR4J_DS", group = """ @@ -170,7 +171,7 @@ ) entry( - index = 11, + index = 12, label = "XSR4J_DD", group = """ @@ -184,7 +185,7 @@ ) entry( - index = 12, + index = 13, label = "XSR5J", group = """ @@ -199,7 +200,7 @@ ) entry( - index = 13, + index = 14, label = "XSR5J_SSS", group = """ @@ -214,7 +215,7 @@ ) entry( - index = 1003, + index = 15, label = "XSR5J_SSS_CsRCs", group = """ @@ -229,7 +230,7 @@ ) entry( - index = 14, + index = 16, label = "XSR5J_SSD", group = """ @@ -244,7 +245,7 @@ ) entry( - index = 15, + index = 17, label = "XSR5J_SDS", group = """ @@ -259,7 +260,7 @@ ) entry( - index = 16, + index = 18, label = "XSR5J_DSS", group = """ @@ -274,7 +275,7 @@ ) entry( - index = 17, + index = 19, label = "XSR5J_DDS", group = """ @@ -289,7 +290,7 @@ ) entry( - index = 18, + index = 20, label = "XSR5J_DSD", group = """ @@ -304,7 +305,7 @@ ) entry( - index = 19, + index = 21, label = "XSR5J_SDD", group = """ @@ -319,7 +320,7 @@ ) entry( - index = 20, + index = 22, label = "XSR5J_DDD", group = """ @@ -334,7 +335,7 @@ ) entry( - index = 21, + index = 23, label = "XSR6J", group = """ @@ -350,7 +351,7 @@ ) entry( - index = 22, + index = 24, label = "XSR6J_SSSS", group = """ @@ -366,7 +367,7 @@ ) entry( - index = 1004, + index = 25, label = "XSR6J_SSSS_CsRRCs", group = """ @@ -382,7 +383,7 @@ ) entry( - index = 23, + index = 26, label = "XSR7J", group = """ @@ -399,7 +400,7 @@ ) entry( - index = 24, + index = 27, label = "CJ", group = """ @@ -409,7 +410,7 @@ ) entry( - index = 25, + index = 28, label = "CdsJ", group = """ @@ -419,7 +420,7 @@ ) entry( - index = 36, + index = 29, label = "CsJ", group = """ @@ -431,152 +432,151 @@ ) entry( - index = 37, - label = "CsJ-Cs", + index = 30, + label = "CsJ-Cd", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", + index = 31, + label = "CsJ-CdCs", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsH", + index = 32, + label = "CsJ-CdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "CsJ-CsCs", + index = 33, + label = "CsJ-CdH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", + index = 34, + label = "CsJ-S2s", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "CsJ-CdH", + index = 35, + label = "CsJ-SsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "CsJ-CdCs", + index = 36, + label = "CsJ-SsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", + index = 37, + label = "CsJ-SsH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", + index = 38, + label = "CsJ-Cs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "CsJ-SsH", + index = 39, + label = "CsJ-CsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "CsJ-SsCs", + index = 40, + label = "CsJ-CsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", + index = 41, + label = "CsJ-HH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, + index = 42, label = "SsJ", group = """ @@ -586,7 +586,7 @@ ) entry( - index = 150, + index = 43, label = "S-H", group = """ @@ -597,7 +597,7 @@ ) entry( - index = 151, + index = 44, label = "S-C", group = """ @@ -608,7 +608,7 @@ ) entry( - index = 152, + index = 45, label = "S-Cs", group = """ @@ -619,7 +619,7 @@ ) entry( - index = 153, + index = 46, label = "S-Cs(NonDe)", group = """ @@ -633,7 +633,7 @@ ) entry( - index = 154, + index = 47, label = "S-Cs(HHH)", group = """ @@ -647,7 +647,7 @@ ) entry( - index = 155, + index = 48, label = "S-Cs(CsHH)", group = """ @@ -661,7 +661,7 @@ ) entry( - index = 156, + index = 49, label = "S-Cs(CsCsH)", group = """ @@ -675,7 +675,7 @@ ) entry( - index = 157, + index = 50, label = "S-Cs(CsCsCs)", group = """ @@ -689,7 +689,7 @@ ) entry( - index = 158, + index = 51, label = "S-Cs(De)", group = """ @@ -703,7 +703,7 @@ ) entry( - index = 159, + index = 52, label = "S-Cs(OneDe)", group = """ @@ -717,7 +717,7 @@ ) entry( - index = 160, + index = 53, label = "S-Cs(CdHH)", group = """ @@ -731,7 +731,7 @@ ) entry( - index = 161, + index = 54, label = "S-Cs(CdCsH)", group = """ @@ -745,7 +745,7 @@ ) entry( - index = 162, + index = 55, label = "S-Cs(CdCsCs)", group = """ @@ -759,7 +759,7 @@ ) entry( - index = 163, + index = 56, label = "S-Cs(CtHH)", group = """ @@ -773,7 +773,7 @@ ) entry( - index = 164, + index = 57, label = "S-Cs(CtCsH)", group = """ @@ -787,7 +787,7 @@ ) entry( - index = 165, + index = 58, label = "S-Cs(CtCsCs)", group = """ @@ -801,7 +801,7 @@ ) entry( - index = 166, + index = 59, label = "S-Cs(TwoDe)", group = """ @@ -815,7 +815,7 @@ ) entry( - index = 167, + index = 60, label = "S-Cs(ThreeDe)", group = """ @@ -829,7 +829,7 @@ ) entry( - index = 168, + index = 61, label = "S-Ct", group = """ @@ -840,7 +840,7 @@ ) entry( - index = 169, + index = 62, label = "S-Cb", group = """ @@ -851,7 +851,7 @@ ) entry( - index = 170, + index = 63, label = "S-Cd", group = """ @@ -863,20 +863,20 @@ ) entry( - index = 171, + index = 64, label = "S-Cds(H)", group = """ 1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {2,D} -5 H u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 172, + index = 65, label = "S-Cds(Cs)", group = """ @@ -889,7 +889,7 @@ ) entry( - index = 184, + index = 66, label = "S-S", group = """ @@ -900,7 +900,7 @@ ) entry( - index = 185, + index = 67, label = "S-S2s", group = """ @@ -911,7 +911,7 @@ ) entry( - index = 186, + index = 68, label = "S-S2s(H)", group = """ @@ -923,7 +923,7 @@ ) entry( - index = 187, + index = 69, label = "S-S2s(Cs)", group = """ @@ -935,7 +935,7 @@ ) entry( - index = 188, + index = 70, label = "S-S2s(S2s)", group = """ @@ -973,7 +973,6 @@ L3: XSR6J_SSSS L4: XSR6J_SSSS_CsRRCs L2: XSR7J - L1: YJ L2: CJ L3: CdsJ @@ -989,9 +988,8 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH + L4: CsJ-HH L2: SsJ - L1: S-RR L2: S-H L2: S-C @@ -1021,7 +1019,6 @@ L4: S-S2s(H) L4: S-S2s(Cs) L4: S-S2s(S2s) - """ ) @@ -1035,6 +1032,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -1051,3 +1049,4 @@ """, ) + diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 906fac823d..2f7282ee92 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""AA Calc""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""AA Calc""", ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index b0489fad37..02a7241dc5 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -9,6 +9,7 @@ template(reactants=["XSYJ"], products=["XSYJ"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -16,17 +17,17 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) -boundaryAtoms = ["*1", "*3"] - entry( - index = 2, + index = 1, label = "YJ", group = """ @@ -36,7 +37,7 @@ ) entry( - index = 3, + index = 2, label = "S-RR", group = """ @@ -47,9 +48,9 @@ ) entry( - index = 4, + index = 3, label = "XSR3J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *2 R!H u0 {1,[S,D]} {3,S} @@ -59,9 +60,9 @@ ) entry( - index = 5, + index = 4, label = "XSR3J_S", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} @@ -71,9 +72,9 @@ ) entry( - index = 6, + index = 5, label = "XSR3J_D", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} @@ -83,9 +84,9 @@ ) entry( - index = 7, + index = 6, label = "XSR4J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -96,9 +97,9 @@ ) entry( - index = 8, + index = 7, label = "XSR4J_SS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -109,9 +110,9 @@ ) entry( - index = 1001, + index = 8, label = "XSR4J_SS_Cs", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} @@ -124,7 +125,7 @@ entry( index = 9, label = "XSR4J_SD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -137,7 +138,7 @@ entry( index = 10, label = "XSR4J_DS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} @@ -150,7 +151,7 @@ entry( index = 11, label = "XSR4J_DD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} @@ -163,7 +164,7 @@ entry( index = 12, label = "XSR5J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -177,7 +178,7 @@ entry( index = 13, label = "XSR5J_SSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -191,7 +192,7 @@ entry( index = 14, label = "XSR5J_SSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -205,7 +206,7 @@ entry( index = 15, label = "XSR5J_SDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} @@ -219,7 +220,7 @@ entry( index = 16, label = "XSR5J_DSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -233,7 +234,7 @@ entry( index = 17, label = "XSR5J_DDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} @@ -247,7 +248,7 @@ entry( index = 18, label = "XSR5J_DSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -261,7 +262,7 @@ entry( index = 19, label = "XSR5J_SDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} @@ -275,7 +276,7 @@ entry( index = 20, label = "XSR5J_DDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} @@ -289,7 +290,7 @@ entry( index = 21, label = "XSR6J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -304,7 +305,7 @@ entry( index = 22, label = "XSR7J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -320,7 +321,7 @@ entry( index = 23, label = "CJ", - group = + group = """ 1 *3 C u1 """, @@ -328,9 +329,9 @@ ) entry( - index = 25, + index = 24, label = "CdsJ", - group = + group = """ 1 *3 Cd u1 {2,D} 2 R!H u0 {1,D} @@ -339,9 +340,9 @@ ) entry( - index = 36, + index = 25, label = "CsJ", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 R u0 {1,S} @@ -351,154 +352,153 @@ ) entry( - index = 37, - label = "CsJ-Cs", - group = + index = 26, + label = "CsJ-Cd", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", - group = + index = 27, + label = "CsJ-CdCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsH", - group = + index = 28, + label = "CsJ-CdSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "CsJ-CsCs", - group = + index = 29, + label = "CsJ-CdH", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", - group = + index = 30, + label = "CsJ-S2s", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "CsJ-CdH", - group = + index = 31, + label = "CsJ-SsCs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "CsJ-CdCs", - group = + index = 32, + label = "CsJ-SsSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", - group = + index = 33, + label = "CsJ-SsH", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", - group = + index = 34, + label = "CsJ-Cs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "CsJ-SsH", - group = + index = 35, + label = "CsJ-CsCs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "CsJ-SsCs", - group = + index = 36, + label = "CsJ-CsH", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", - group = + index = 37, + label = "CsJ-HH", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, + index = 38, label = "SsJ", - group = + group = """ 1 *3 S2s u1 """, @@ -506,9 +506,9 @@ ) entry( - index = 149, + index = 39, label = "S-HC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 H u0 {1,S} @@ -518,9 +518,9 @@ ) entry( - index = 150, + index = 40, label = "S-CC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 C u0 {1,S} @@ -530,9 +530,9 @@ ) entry( - index = 151, + index = 41, label = "S-CsC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -542,9 +542,9 @@ ) entry( - index = 152, + index = 42, label = "S-Cs(NonDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -557,9 +557,9 @@ ) entry( - index = 153, + index = 43, label = "S-Cs(HHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -572,9 +572,9 @@ ) entry( - index = 154, + index = 44, label = "S-Cs(CsHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -587,9 +587,9 @@ ) entry( - index = 155, + index = 45, label = "S-Cs(CsCsH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -602,9 +602,9 @@ ) entry( - index = 156, + index = 46, label = "S-Cs(CsCsCs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -617,9 +617,9 @@ ) entry( - index = 157, + index = 47, label = "S-Cs(De)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -632,9 +632,9 @@ ) entry( - index = 158, + index = 48, label = "S-Cs(OneDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -647,9 +647,9 @@ ) entry( - index = 159, + index = 49, label = "S-Cs(CdHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -662,9 +662,9 @@ ) entry( - index = 160, + index = 50, label = "S-Cs(CdCsH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -677,9 +677,9 @@ ) entry( - index = 161, + index = 51, label = "S-Cs(CdCsCs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -692,9 +692,9 @@ ) entry( - index = 162, + index = 52, label = "S-Cs(CtHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -707,9 +707,9 @@ ) entry( - index = 163, + index = 53, label = "S-Cs(CtCsH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -722,9 +722,9 @@ ) entry( - index = 164, + index = 54, label = "S-Cs(CtCsCs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -737,9 +737,9 @@ ) entry( - index = 165, + index = 55, label = "S-Cs(TwoDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -752,9 +752,9 @@ ) entry( - index = 166, + index = 56, label = "S-Cs(ThreeDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -767,9 +767,9 @@ ) entry( - index = 167, + index = 57, label = "S-CtC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -779,9 +779,9 @@ ) entry( - index = 168, + index = 58, label = "S-CbC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -791,9 +791,9 @@ ) entry( - index = 169, + index = 59, label = "S-CdC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -804,9 +804,9 @@ ) entry( - index = 170, + index = 60, label = "S-Cds(H)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} {5,S} @@ -818,9 +818,9 @@ ) entry( - index = 171, + index = 61, label = "S-Cds(Cs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} {5,S} @@ -832,9 +832,9 @@ ) entry( - index = 172, + index = 62, label = "S-CSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S u0 {1,S} @@ -844,9 +844,9 @@ ) entry( - index = 173, + index = 63, label = "S-CsSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -856,9 +856,9 @@ ) entry( - index = 174, + index = 64, label = "S-Cs(HHH)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -871,9 +871,9 @@ ) entry( - index = 175, + index = 65, label = "S-Cs(CsHH)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -886,9 +886,9 @@ ) entry( - index = 176, + index = 66, label = "S-Cs(CsCsH)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -901,9 +901,9 @@ ) entry( - index = 177, + index = 67, label = "S-Cs(CsCsCs)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -916,9 +916,9 @@ ) entry( - index = 178, + index = 68, label = "S-CtSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -928,9 +928,9 @@ ) entry( - index = 179, + index = 69, label = "S-CbSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -940,9 +940,9 @@ ) entry( - index = 180, + index = 70, label = "S-CdSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -953,9 +953,9 @@ ) entry( - index = 181, + index = 71, label = "S-Cds(H)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -967,9 +967,9 @@ ) entry( - index = 182, + index = 72, label = "S-Cds(Cs)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -981,9 +981,9 @@ ) entry( - index = 183, + index = 73, label = "S-SC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S u0 {1,S} @@ -993,9 +993,9 @@ ) entry( - index = 184, + index = 74, label = "S-SsC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} @@ -1005,9 +1005,9 @@ ) entry( - index = 185, + index = 75, label = "S-S2s(H)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} {4,S} @@ -1018,9 +1018,9 @@ ) entry( - index = 186, + index = 76, label = "S-S2s(Cs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} {4,S} @@ -1031,9 +1031,9 @@ ) entry( - index = 187, + index = 77, label = "S-S2s(S2s)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} {4,S} @@ -1044,9 +1044,9 @@ ) entry( - index = 188, + index = 78, label = "S-HSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 H u0 {1,S} @@ -1056,9 +1056,9 @@ ) entry( - index = 189, + index = 79, label = "S-SsSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -1090,7 +1090,6 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J - L1: YJ L2: CJ L3: CdsJ @@ -1106,10 +1105,8 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH - + L4: CsJ-HH L2: SsJ - L1: S-RR L2: S-HC L2: S-CC @@ -1165,6 +1162,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index c88489aad3..5a0a65fe4e 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index 572bdba050..052bb0173e 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -13,6 +13,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*2', 1, '*3'], @@ -23,52 +24,50 @@ boundaryAtoms = ["*2", "*3"] entry( - index = 19, - label = 'R1_doublebond', - group = + index = 0, + label = "R_ROSR", + group = """ -1 *1 R!H u0 +1 *1 R!H u0 {2,D} +2 *2 R!H u0 {1,D} {3,S} +3 *3 [O,S2s] u0 {2,S} {4,S} +4 *4 R u0 {3,S} """, kinetics = None, ) entry( - index = 20, - label = 'R2_doublebond', - group = + index = 1, + label = "R1_doublebond", + group = """ -1 *2 R!H u0 +1 *1 R!H u0 """, kinetics = None, ) -entry( - index = 21, - label = 'R_O', - group = +entry( + index = 2, + label = "R2_doublebond", + group = """ -1 *4 R u0 +1 *2 R!H u0 """, kinetics = None, - ) - +) entry( - index = 500, - label = "R_ROSR", - group = + index = 3, + label = "R_O", + group = """ -1 *1 R!H u0 {2,D} -2 *2 R!H u0 {1,D} {3,S} -3 *3 [O,S2s] u0 {2,S} {4,S} -4 *4 R u0 {3,S} +1 *4 R u0 """, kinetics = None, ) - entry( - index = 1, + index = 4, label = "R_ROR", group = """ @@ -80,9 +79,8 @@ kinetics = None, ) - entry( - index = 501, + index = 5, label = "R_RSR", group = """ @@ -95,38 +93,44 @@ ) entry( - index = 22, - label = "R_O_H", + index = 6, + label = "R1_doublebond_CHR", group = """ -1 *4 H u0 +1 *1 C u0 {2,S} {3,S} +2 R!H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 23, - label = "R_O_R", + index = 7, + label = "R1_doublebond_CHCH3", group = """ -1 *4 R!H u0 +1 *1 C u0 {2,S} {3,S} +2 C u0 {1,S} {4,S} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, - nodalDistance=10, ) entry( - index = 34, - label = "R_O_C", + index = 8, + label = "R1_doublebond_S", group = """ -1 *4 C u0 +1 *1 S u0 """, kinetics = None, ) entry( - index = 24, + index = 9, label = "R1_doublebond_CH2", group = """ @@ -138,55 +142,61 @@ ) entry( - index = 25, - label = "R1_doublebond_CHR", + index = 10, + label = "R2_doublebond_Cs", group = """ -1 *1 C u0 {2,S} {3,S} -2 R!H u0 {1,S} -3 H u0 {1,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 26, - label = "R1_doublebond_S", + index = 11, + label = "R2_doublebond_CH3", group = """ -1 *1 S u0 +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 27, - label = "R1_doublebond_CHCH3", + index = 12, + label = "R2_doublebond_CsC", group = """ -1 *1 C u0 {2,S} {3,S} -2 C u0 {1,S} {4,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} +3 C u0 {2,S} """, kinetics = None, ) entry( - index = 28, - label = "R2_doublebond_Cs", + index = 13, + label = "R2_doublebond_CH2CH3", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 29, + index = 14, label = "R2_doublebond_H", group = """ @@ -197,44 +207,31 @@ ) entry( - index = 31, - label = "R2_doublebond_CH3", + index = 15, + label = "R_O_H", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *4 H u0 """, kinetics = None, ) entry( - index = 32, - label = "R2_doublebond_CsC", + index = 16, + label = "R_O_R", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} -3 C u0 {2,S} +1 *4 R!H u0 """, kinetics = None, ) entry( - index = 33, - label = "R2_doublebond_CH2CH3", + index = 17, + label = "R_O_C", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *4 C u0 """, kinetics = None, ) diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py index 710859caf7..c3506a136c 100644 --- a/input/kinetics/families/ketoenol/rules.py +++ b/input/kinetics/families/ketoenol/rules.py @@ -32,7 +32,7 @@ Tmin = (600, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, CBS-QB3, HO""", ) @@ -47,7 +47,7 @@ Tmin = (600, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7, HO""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", ) @@ -92,10 +92,10 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", ) - + entry( index = 7, label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_R", @@ -107,13 +107,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""W.H. Green estimate A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H Ea = W.H. Green estimate """, ) - + entry( index = 8, label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C", @@ -125,11 +125,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""W.H. Green estimate A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H Ea = C-C BDE """, ) - diff --git a/input/kinetics/families/lone_electron_pair_bond/groups.py b/input/kinetics/families/lone_electron_pair_bond/groups.py index 4e9d661234..4c153fd04c 100644 --- a/input/kinetics/families/lone_electron_pair_bond/groups.py +++ b/input/kinetics/families/lone_electron_pair_bond/groups.py @@ -4,7 +4,6 @@ name = "lone_electron_pair_bond/groups" shortDesc = u"" longDesc = u""" - After review by alongd and nyee, this family looks deprecated or unfinished. Currently, we expect O atom in RMG to be in triplet, not singlet state. @@ -24,13 +23,14 @@ reverse = "Bond_Dissociation" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['FORM_BOND', '*1', 1, '*2'], ]) entry( - index = 1, + index = 0, label = "N3sRRR", group = """ @@ -43,7 +43,7 @@ ) entry( - index = 2, + index = 1, label = "O_atom_singlet", group = """ @@ -58,3 +58,4 @@ L1: O_atom_singlet """ ) + diff --git a/input/kinetics/families/lone_electron_pair_bond/rules.py b/input/kinetics/families/lone_electron_pair_bond/rules.py index 3b705e31e2..f424880052 100644 --- a/input/kinetics/families/lone_electron_pair_bond/rules.py +++ b/input/kinetics/families/lone_electron_pair_bond/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 0, label = "N3sRRR;O_atom_singlet", @@ -21,3 +20,4 @@ rank = 0, shortDesc = u"""Default""", ) + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 93be4b9779..ba9ac58396 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -1,64 +1,73 @@ -# This file contains a dictionary of kinetics families. The families -# set to `True` are recommended by RMG and turned on by default by setting -# kineticsFamilies = 'default' in the RMG input file. Families set to `False` -# are not turned on by default because the family is severely lacking in data. -# These families should only be turned on with caution. +# This file contains multiple sets of suggested kinetics families for various +# systems of interest. They can be used by including the name of a set in the +# kineticsFamilies part of the input file. Multiple sets can be specified at +# the same time, and the union of them will be loaded. These sets can also be +# specified along with individual families. Custom sets can be easily defined +# in this file and immediately used in input files without any additional +# changes. -recommendedFamilies = { -'1+2_Cycloaddition':True, -'1,2-Birad_to_alkene':True, -'1,2_Insertion_CO':True, -'1,2_Insertion_carbene':True, -'1,2_shiftS':True, -'1,3_Insertion_CO2':True, -'1,3_Insertion_ROR':True, -'1,3_Insertion_RSR':True, -'1,4_Cyclic_birad_scission':True, -'1,4_Linear_birad_scission':True, -'2+2_cycloaddition_CCO':True, -'2+2_cycloaddition_CO':True, -'2+2_cycloaddition_CS':True, -'2+2_cycloaddition_Cd':True, -'Birad_recombination':True, -'CO_Disproportionation':True, -'Birad_R_Recombination':True, -'Cyclic_Ether_Formation':True, -'Cyclic_Thioether_Formation':True, -'Diels_alder_addition':True, -'Disproportionation':True, -'HO2_Elimination_from_PeroxyRadical':True, -'H_Abstraction':True, -'Intra_Retro_Diels_alder_bicyclic':True, -'Intra_Disproportionation':True, -'Intra_RH_Add_Endocyclic':False, -'Intra_RH_Add_Exocyclic':False, -'Intra_R_Add_Endocyclic':True, -'Intra_R_Add_ExoTetCyclic':False, -'Intra_R_Add_Exocyclic':True, -'Korcek_step1':False, -'Korcek_step2':False, -'R_Addition_COm':True, -'R_Addition_CSm':False, -'R_Addition_MultipleBond':True, -'R_Recombination':True, -'SubstitutionS':False, -'Substitution_O':False, -'intra_H_migration':True, -'intra_NO2_ONO_conversion':True, -'intra_OH_migration':True, -'intra_substitutionCS_cyclization':True, -'intra_substitutionCS_isomerization':True, -'intra_substitutionS_cyclization':True, -'intra_substitutionS_isomerization':True, -'ketoenol':True, -'lone_electron_pair_bond':False, -'Singlet_Carbene_Intra_Disproportionation':True, -'Singlet_Val6_to_triplet':True, -'Intra_5_membered_conjugated_C=C_C=C_addition':True, -'Intra_Diels_alder_monocyclic':True, -'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, -'Intra_2+2_cycloaddition_Cd':True, -'Intra_ene_reaction':True, -'Cyclopentadiene_scission':True, -'6_membered_central_C-C_shift':True +default = { + '1+2_Cycloaddition', + '1,2-Birad_to_alkene', + '1,2_Insertion_CO', + '1,2_Insertion_carbene', + '1,2_shiftS', + '1,3_Insertion_CO2', + '1,3_Insertion_ROR', + '1,3_Insertion_RSR', + '1,4_Cyclic_birad_scission', + '1,4_Linear_birad_scission', + '2+2_cycloaddition_CCO', + '2+2_cycloaddition_CO', + '2+2_cycloaddition_CS', + '2+2_cycloaddition_Cd', + 'Birad_recombination', + 'CO_Disproportionation', + 'Birad_R_Recombination', + 'Cyclic_Ether_Formation', + 'Cyclic_Thioether_Formation', + 'Diels_alder_addition', + 'Disproportionation', + 'HO2_Elimination_from_PeroxyRadical', + 'H_Abstraction', + 'Intra_Retro_Diels_alder_bicyclic', + 'Intra_Disproportionation', + 'Intra_R_Add_Endocyclic', + 'Intra_R_Add_Exocyclic', + 'R_Addition_COm', + 'R_Addition_MultipleBond', + 'R_Recombination', + 'intra_H_migration', + 'intra_NO2_ONO_conversion', + 'intra_OH_migration', + 'intra_substitutionCS_cyclization', + 'intra_substitutionCS_isomerization', + 'intra_substitutionS_cyclization', + 'intra_substitutionS_isomerization', + 'ketoenol', + 'Singlet_Carbene_Intra_Disproportionation', + 'Singlet_Val6_to_triplet', + 'Intra_5_membered_conjugated_C=C_C=C_addition', + 'Intra_Diels_alder_monocyclic', + 'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH', + 'Intra_2+2_cycloaddition_Cd', + 'Intra_ene_reaction', + 'Cyclopentadiene_scission', + '6_membered_central_C-C_shift', + 'Intra_R_Add_Exo_scission', + '1,2_shiftC', +} + +# Peroxide chemistry families that are likely relevant in liquid-phase +# hydrocarbon oxidation systems +liquid_peroxide = { + 'Peroxyl_Disproportionation', + 'Peroxyl_Termination', + 'Bimolec_Hydroperoxide_Decomposition', + 'Korcek_step1', + 'Korcek_step1_cat', + 'Korcek_step2', + 'Baeyer-Villiger_step1_cat', + 'Baeyer-Villiger_step2', + 'Baeyer-Villiger_step2_cat', } diff --git a/input/kinetics/libraries/Chernov/reactions.py b/input/kinetics/libraries/Chernov/reactions.py index c418c4c01b..3f8569a7cb 100644 --- a/input/kinetics/libraries/Chernov/reactions.py +++ b/input/kinetics/libraries/Chernov/reactions.py @@ -37,6 +37,7 @@ T0 = (1, 'K'), comment = '469', ), + allow_max_rate_violation=True, longDesc = u""" 469 @@ -4082,7 +4083,7 @@ label = "A3 + OH <=> A3- + H2O", degeneracy = 1, kinetics = Arrhenius( - A = (1.7e+12, 'cm^3/(mol*s)'), + A = (1.7e+8, 'cm^3/(mol*s)'), n = 1.42, Ea = (6260.8, 'J/mol'), T0 = (1, 'K'), diff --git a/input/kinetics/libraries/CurranPentane/reactions.py b/input/kinetics/libraries/CurranPentane/reactions.py index f88e39391e..ffd40ada83 100644 --- a/input/kinetics/libraries/CurranPentane/reactions.py +++ b/input/kinetics/libraries/CurranPentane/reactions.py @@ -8,6 +8,8 @@ John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran Combustion and Flame, 2016, 163, 138-156 doi: 10.1016/j.combustflame.2015.09.014 + +Adjusted the A factors of 9 reactions to meet the TST and colllision limits """ entry( @@ -19441,8 +19443,8 @@ index = 1337, label = "C4H71-1,2OOH <=> NC4KET12 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -19473,8 +19475,8 @@ index = 1341, label = "C4H71-1,3OOH <=> NC4KET13 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -19489,8 +19491,8 @@ index = 1343, label = "C4H72-1,2OOH <=> NC4KET21 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -19513,24 +19515,24 @@ index = 1346, label = "C4H71-1,4OOH <=> NC4KET14 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 1347, label = "C4H72-2,3OOH <=> NC4KET23 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 1348, label = "C4H72-2,4OOH <=> NC4KET24 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -21899,8 +21901,8 @@ index = 1618, label = "CH2O2H <=> CH2O + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -23723,12 +23725,12 @@ label = "CdCCdCCJ + H <=> CdCCdCC", degeneracy = 1, kinetics = Arrhenius( - A = (2.3e+20, 'cm^3/(mol*s)'), + A = (2.0e+20, 'cm^3/(mol*s)'), n = -1.6, Ea = (3020, 'cal/mol'), T0 = (1, 'K'), ), - shortDesc = u"""""", + shortDesc = u"A factor reduced from 2.3e20 to 2.0e20 to keep under the collision limit at 1000 K and 1 bar", ) entry( @@ -28780,8 +28782,8 @@ index = 2041, label = "CCYCCOOC-I2 <=> CHOIC3H6O", degeneracy = 1, - kinetics = Arrhenius(A=(3.19e+14, 's^-1'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(9.4e13, 's^-1'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"A factor reduced from 3.19e14 to 9.4e13", ) entry( @@ -29902,12 +29904,12 @@ degeneracy = 1, reversible = False, kinetics = Arrhenius( - A = (5.064e+07, 'cm^3/(mol*s)'), + A = (4.25e7, 'cm^3/(mol*s)'), n = 2.46, Ea = (729.44, 'cal/mol'), T0 = (1, 'K'), ), - shortDesc = u"""""", + shortDesc = u"A factor reduced from 5.064e7 to 4.25e7 to keep under the collision limit at 1000 K 1 bar", ) entry( diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py index 41d945bcb7..2c482defc9 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py @@ -6,6 +6,8 @@ longDesc = u""" mechanism used in S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549. + +Three rates had their A factors modified from the paper to bring them below the TST limit rate at 1000 K """ entry( index = 1, @@ -4336,7 +4338,8 @@ index = 567, label = "C3H6OOH2-2 <=> CH3COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -7344,14 +7347,16 @@ index = 963, label = "C4H8OOH1-1 <=> NC3H7CHO + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 964, label = "C4H8OOH2-2 <=> C2H5COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py index 95020c4c62..f35eb45750 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py @@ -6,6 +6,8 @@ longDesc = u""" mechanism used in S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549. + +Three rates had their A factors modified from the paper to bring them below the TST limit rate at 1000 K """ entry( index = 1, @@ -4336,7 +4338,8 @@ index = 567, label = "C3H6OOH2-2 <=> CH3COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -7344,14 +7347,16 @@ index = 963, label = "C4H8OOH1-1 <=> NC3H7CHO + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 964, label = "C4H8OOH2-2 <=> C2H5COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index 7da26efb13..a428d21cc1 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -1071,7 +1071,6 @@ index = 71, label = "CH3 + OH <=> CH2 + H2O", degeneracy = 1, - duplicate = True, kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", ) @@ -1128,7 +1127,6 @@ index = 73, label = "CH3 + OH <=> CH2(S) + H2O", degeneracy = 1, - duplicate = True, kinetics = PDepArrhenius( pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), arrhenius = [ diff --git a/input/kinetics/libraries/NOx2018/reactions.py b/input/kinetics/libraries/NOx2018/reactions.py index 20aff9a302..6f5c7f203c 100644 --- a/input/kinetics/libraries/NOx2018/reactions.py +++ b/input/kinetics/libraries/NOx2018/reactions.py @@ -29,6 +29,8 @@ Progress in Energy and Combustion Science Volume 67, July 2018, Pages 31-68 https://doi.org/10.1016/j.pecs.2018.01.002 + +Note: Reaxtion CHCHNO <=> C2H2 + NO was commented out since its rate violates the TST limit at 1000 K, 1 bar. """ entry( @@ -13735,12 +13737,12 @@ kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(994, 'cal/mol'), T0=(1, 'K')), ) -entry( - index = 995, - label = "CHCHNO <=> C2H2 + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), -) +# entry( +# index = 995, +# label = "CHCHNO <=> C2H2 + NO", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), +# ) entry( index = 996, diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py index ee15fc4c8d..dc45c303cc 100644 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py @@ -1562,7 +1562,7 @@ pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ Arrhenius(A=(5.9e+32, 's^-1'), n=-6.99, Ea=(51791.1, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(9.6e+35, 's^-1'), n=-5.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.6e+35, 's^-1'), n=-7.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), Arrhenius( A = (5e+36, 'cm^3/(mol*s)'), n = -7.43, @@ -1588,7 +1588,8 @@ ), longDesc = u""" -Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli. +The exponential factor of k30a2 at 0.1 atm is -5.77 in the body text of the book while that is inconsistently -7.77 in the table of 'Summary of Rate Constant Parameters.' The difference of the rate constants with those exponential factors are less than one order of magnitude. """, ) diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py index 2c4466d79d..baf2020d87 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py @@ -265,12 +265,12 @@ kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(994, 'cal/mol'), T0=(1, 'K')), ) -entry( - index = 37, - label = "CHCHNO <=> C2H2 + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), -) +# entry( +# index = 37, +# label = "CHCHNO <=> C2H2 + NO", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), +# ) entry( index = 38, diff --git a/input/kinetics/libraries/Sulfur/DMDS/reactions.py b/input/kinetics/libraries/Sulfur/DMDS/reactions.py index 73c71fdc82..64eea72527 100644 --- a/input/kinetics/libraries/Sulfur/DMDS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DMDS/reactions.py @@ -17,10 +17,6 @@ originally from Leeds methane oxidation mechanism v1.5 http://www.chem.leeds.ac.uk/Combustion/Combustion.html fix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST - - - - Ontbinding DMDS """, ) @@ -32,15 +28,15 @@ kinetics = Arrhenius(A=(9960, 'cm^3/(mol*s)'), n=2.7, Ea=(-0.8, 'kcal/mol'), T0=(1, 'K')), ) -entry( - index = 3, - label = "Sa + Sa <=> S2", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.6e+11, 'cm^3/(mol*s)'), - n = 1.3, - Ea = (-0.88, 'kcal/mol'), - T0 = (1, 'K'), - ), -) +# entry( +# index = 3, +# label = "Sa + Sa <=> S2", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.6e+11, 'cm^3/(mol*s)'), +# n = 1.3, +# Ea = (-0.88, 'kcal/mol'), +# T0 = (1, 'K'), +# ), +# ) diff --git a/input/kinetics/libraries/Sulfur/DTBS/reactions.py b/input/kinetics/libraries/Sulfur/DTBS/reactions.py index 17440719b8..b0be79819e 100755 --- a/input/kinetics/libraries/Sulfur/DTBS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DTBS/reactions.py @@ -7,12 +7,12 @@ Sulfur library originally created by Caleb Class in RMG-Java. Source of kinetics is unclear, although most likely from his quantum calculations. """ -entry( - index = 1, - label = "S2 <=> S2JJ", - degeneracy = 1, - kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), -) +# entry( +# index = 1, +# label = "S2 <=> S2JJ", +# degeneracy = 1, +# kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), +# ) entry( index = 2, diff --git a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py index a9798681c3..a3f1e6c263 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py @@ -162,21 +162,21 @@ """, ) -entry( - index = 10, - label = "SO + H <=> HSO", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.0e+15, 'cm^3/(mol*s)'), - n = 0.00, - Ea = (0, 'kcal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -Rate constant estimated -""", -) +# entry( +# index = 10, +# label = "SO + H <=> HSO", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (5.0e+15, 'cm^3/(mol*s)'), +# n = 0.00, +# Ea = (0, 'kcal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +# u""" +# Rate constant estimated +# """, +# ) entry( index = 11, @@ -213,21 +213,21 @@ """, ) -entry( - index = 13, - label = "SO + OH <=> HOSO", - degeneracy = 1, - kinetics = Arrhenius( - A = (8.0e+21, 'cm^3/(mol*s)'), - n = -2.16, - Ea = (0.83, 'kcal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -QRRK estimate for 300-1500 K, 1 atm [35] -""", -) +# entry( +# index = 13, +# label = "SO + OH <=> HOSO", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (8.0e+21, 'cm^3/(mol*s)'), +# n = -2.16, +# Ea = (0.83, 'kcal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +# u""" +# QRRK estimate for 300-1500 K, 1 atm [35] +# """, +# ) entry( index = 14, diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 712d4775f5..6491d9685c 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -9,6 +9,8 @@ Y. Song, H. Hashemi, J.M. Christensen, C. Zou, B.S. Haynes, P. Marshall, P. Glarborg International Journal of Chemical Kinetics 49(1), 2017, 37-52 doi: 10.1002/kin.21055 + +Note: The rate of reaction HSS + H <=> SH + SH was changed to avoid violating the collision limit """ entry( @@ -173,10 +175,10 @@ n = 1.66, Ea = (11655, 'cal/mol'), T0 = (1, 'K'), - comment = 'MOUHEM13', ), ], ), + shortDesc = u"""MOUHEM13""", ) entry( @@ -207,10 +209,13 @@ n = 1.325, Ea = (-436, 'cal/mol'), T0 = (1, 'K'), - comment = 'kinf (fitted from figure) ##\nH2S+S=SH+SH 1.2E18 -1.685 5970 !\nY Gao CR Zhou K Sendt BS Haynes P MArshall Proc Combust Inst 33 (2011) 459-465', ), ], ), + longDesc = u""" +kinf (fitted from figure) ## +H2S+S=SH+SH 1.2E18 -1.685 5970 ! +Y Gao CR Zhou K Sendt BS Haynes P MArshall Proc Combust Inst 33 (2011) 459-465""", ) entry( @@ -432,10 +437,10 @@ n = 2.103, Ea = (3583, 'cal/mol'), T0 = (1, 'K'), - comment = 'Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007', ), ], ), + shortDesc = u"""Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007""", ) entry( @@ -1630,17 +1635,18 @@ n = 2.627, Ea = (19013, 'cal/mol'), T0 = (1, 'K'), - comment = 'Zhou TST (2009) (quArtet TS); Ea-2.5 kcal/mol (pw)', ), Arrhenius( A = (29, 'cm^3/(mol*s)'), n = 3.2, Ea = (14529, 'cal/mol'), T0 = (1, 'K'), - comment = 'pw (PM 2015) (doublet TS)', ), ], ), + longDesc = u""" +1. Zhou TST (2009) (quArtet TS); Ea-2.5 kcal/mol (pw) +2. pw (PM 2015) (doublet TS)""", ) entry( @@ -3244,14 +3250,22 @@ T0 = (1, 'K'), ), Arrhenius( - A = (1.6e+18, 'cm^3/(mol*s)'), - n = -0.983, - Ea = (261, 'cal/mol'), + A = (1.1e+13, 'cm^3/(mol*s)'), + n = 0.35, + Ea = (210, 'cal/mol'), T0 = (1, 'K'), - comment = 'Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002\nCR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', ), ], ), + longDesc = u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247 + +* Note: This reaction describes both the singlet and triplet surfaces. +Since the original rate for the singlet surface caused this rate to violate the collision limit, +It was reduced (by alongd) to match the singlet surface rate +reported by K. Sendt, M. Jazbec, B.S. Haynes 2002 https://doi.org/10.1016/S1540-7489(02)80297-8 +(Table 1, R8, comment d)""", ) entry( @@ -3266,10 +3280,10 @@ n = -0.894, Ea = (-56, 'cal/mol'), T0 = (1, 'K'), - comment = 'CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', ), ], ), + shortDesc = u"""CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", ) entry( @@ -3289,10 +3303,10 @@ n = -1.563, Ea = (472, 'cal/mol'), T0 = (1, 'K'), - comment = 'CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', ), ], ), + shortDesc = u"""2. CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", ) entry( @@ -4498,4 +4512,3 @@ Zhou est (2009) """, ) - diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index fbe6a6bc64..1784771869 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -54,17 +54,20 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), - comment = 'SINCVE88 (ktot)', ), Arrhenius( A = (-2e+13, 'cm^3/(mol*s)'), n = 0, Ea = (7385, 'cal/mol'), T0 = (1, 'K'), - comment = 'pw', ), ], ), + longDesc = +u""" +1. SINCVE88 (ktot) +2. pw +""" ) entry( @@ -76,7 +79,6 @@ n = 0, Ea = (7385, 'cal/mol'), T0 = (1, 'K'), - comment = 'pw', ), longDesc = u""" @@ -553,8 +555,7 @@ entry( index = 62, - # label = "SH + O2 <=> HSO2", - label = "SH + O2 <=> HSOO", + label = "SH + O2 <=> HSO2", degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=-0.26, Ea=(298, 'cal/mol'), T0=(1, 'K')), @@ -569,9 +570,14 @@ longDesc = u""" GOU/MAR05 -alongd comment: taken from doi: 10.1021/j100027a025, calc at G2_RRKM//MP2=FULL/6-31G(d) -Although HSO2 is described in the present library source (10.1002/kin.20778) as H-S*(=O)=O, SMILES O=[SH]=O, -it is in fact a peroxide, SMILES SO[O], according to the source (10.1021/j100027a025) +alongd comments: +I'm uncertain how this (important) rate was derived. +The source GOU/MAR05 seems to be https://doi.org/10.1016/j.proci.2004.08.214, +however this reaction isn't mentioned there. +It might have been taken from doi: 10.1021/j100027a025 instead (similar authors, but from 1995) +but this 1995 study discusses SH + O2 = HSOO, not HSO2 +Bill and I sent an email to Prof. Marshall inquiring about this rate, but did not receive any answer yet. +However, I'm leaving this entry active since it's a very important reaction in H2S systems that RMG won't have otherwise """, ) @@ -2042,4 +2048,3 @@ SEN/HAY02 """, ) - diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py index eeda1522da..1c81346b95 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py @@ -82,9 +82,9 @@ label = "S + NO <=> SNO", degeneracy = 1, kinetics = Troe( - arrheniusHigh = Arrhenius(A=(3.4e+13, 's^-1'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K')), arrheniusLow = Arrhenius( - A = (2.2e+15, 'cm^3/(mol*s)'), + A = (2.2e+15, 'cm^6/(mol^2*s)'), n = 0, Ea = (-1870, 'cal/mol'), T0 = (1, 'K'), @@ -96,32 +96,34 @@ ), longDesc = u""" -[262] +https://doi.org/10.1063/1.1806419 """, ) -entry( - index = 6, - label = "SH + NO <=> HSNO", - degeneracy = 1, - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - arrheniusLow = Arrhenius( - A = (1.4e+23, 'cm^3/(mol*s)'), - n = -2.50, - Ea = (-1870, 'cal/mol'), - T0 = (1, 'K'), - ), - alpha = 0.5, - T3 = (1e+30, 'K'), - T1 = (1e-30, 'K'), - T2 = (1e+30, 'K'), - ), - longDesc = -u""" -[263,268] -""", -) +# entry( +# index = 6, +# label = "SH + NO <=> HSNO", +# degeneracy = 1, +# kinetics = Troe( +# arrheniusHigh = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# arrheniusLow = Arrhenius( +# A = (1.4e+23, 'cm^3/(mol*s)'), +# n = -2.50, +# Ea = (-1870, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# alpha = 0.5, +# T3 = (1e+30, 'K'), +# T1 = (1e-30, 'K'), +# T2 = (1e+30, 'K'), +# ), +# longDesc = +# u""" +# [263,268] +# [263] is https://doi.org/10.5194/acp-4-1461-2004, where the rate is only given at 250-300K +# [268] is https://doi.org/10.1063/1.447287, where the rate is only given at 250-445K +# """, +# ) entry( index = 7, diff --git a/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py b/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py index fbbbc26834..e510e4df79 100644 --- a/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py +++ b/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py @@ -26,7 +26,7 @@ entry( index = 1, label = "H2S + S <=> SH + SH", - degeneracy = 1, + degeneracy = 2, kinetics = MultiArrhenius( arrhenius = [ Arrhenius(A=(1.18e+18, 'cm^3/(mol*s)'), n=-1.685, Ea=(5975, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py index f1819cf905..210c727f0d 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py @@ -12,7 +12,8 @@ index = 1, label = "N2O + OH <=> N2 + HO2", degeneracy = 1, - kinetics = Arrhenius(A=(2.87e+08, 'cm^3/(mol*s)'), n=0, Ea=(20436, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(2.87e+08, 'cm^3/(mol*s)'), n=0, Ea=(20436, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin1996b]""", longDesc = u""" @@ -27,7 +28,8 @@ index = 2, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, - kinetics = Arrhenius(A=(1.10e+18, 'cm^3/(mol*s)'), n=-1.84, Ea=(-642, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(1.10e+18, 'cm^3/(mol*s)'), n=-1.84, Ea=(-642, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -53,7 +55,8 @@ index = 3, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(4.99e+46, 'cm^3/(mol*s)'), n=-11.8, Ea=(6055, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + kinetics = Arrhenius(A=(4.99e+46, 'cm^3/(mol*s)'), n=-11.8, Ea=(6055, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(800, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -68,7 +71,8 @@ index = 4, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, - kinetics = Arrhenius(A=(4.07e+08, 'cm^3/(mol*s)'), n=0.5, Ea=(-2395, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K')), + kinetics = Arrhenius(A=(4.07e+08, 'cm^3/(mol*s)'), n=0.5, Ea=(-2395, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -83,7 +87,8 @@ index = 5, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(1.08e+20, 'cm^3/(mol*s)'), n=-2.9, Ea=(792.3, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(1.08e+20, 'cm^3/(mol*s)'), n=-2.9, Ea=(792.3, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -98,7 +103,8 @@ index = 6, label = "HCO + HNO <=> HNOH + CO", degeneracy = 1, - kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(914, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(914, 'cal/mol'), T0=(1, 'K'), + Tmin=(400, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" @@ -109,3 +115,17 @@ """, ) +entry( + index = 61, + label = "CN + NCO <=> NCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e+13, 'cm^3/(mol*s)'), n=0.155, Ea=(129, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Lin2009b]""", + longDesc = +u""" +Several levels of theory were used: +G2M//B3LYP/6-311+G(d), QCISD(T)/6-311+G(3df)//QCISD/6-311+G(d), CCSD(T)/6-311+G(3df)//CCSD/6-311+G(d), +CASPT2(10,10)/6-311+G(d)//CAS(10,10)/6-311+G(d). +""", +) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 445e845a00..10d7dab2e7 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -364,6 +364,92 @@ multiplicity 2 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} +C3H8 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +tC4H10 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H6 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u1 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {1,S} {5,D} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + CN multiplicity 2 1 C u1 p0 c0 {2,T} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 918ea81d06..f894bab918 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -123,6 +123,7 @@ [Palmer1977] H. Freund, H.B. Palmer, Int. J. Chem. Kin., 1977, 9(6), 887-905, doi: 10.1002/kin.550090605 [Perry1984] R.A. Perry, Chem. Phys. Lett., 1984, 106(3), 223-228, doi: 10.1016/0009-2614(84)80230-4 [Perry1985] R.A. Perry, J. Chem. Phys, 1985, 82, 5485, doi: 10.1063/1.448583 +[Pritchard2001] W-T. Chan, S.M. Heck, H.O. Pritchard, Phys. Chem. Chem. Phys., 2001, 3, 56-62, doi: 10.1039/b006088g [Rabinowitz2010] S.M. Hwang, J.A. Cooke, K.J. De Witt, M.J. Rabinowitz, Int. J. Chem. Kin., 2010, 42(3), 168-180, doi: 10.1002/kin.20472 [Troe1975] K. Glanzer, J. Troe, Berichte der Bunsengesellschaft fur physikalische Chemie, 1975, 79(5), 465-469, doi: 10.1002/bbpc.19750790514 [Varandas2005] P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g @@ -249,7 +250,9 @@ index = 5, label = "CH + N2 <=> HNCN", degeneracy = 1, - kinetics = Arrhenius(A=(1.65e+21, 'cm^3/(mol*s)'), n=-3.62, Ea=(14196, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + kinetics = Arrhenius(A=(1.65e+21, 'cm^3/(mol*s)'), n=-3.62, Ea=(14196, 'cal/mol'), T0=(1, 'K'), + Tmin=(2000, 'K'), Tmax=(4000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2000a]""", longDesc = u""" @@ -656,15 +659,17 @@ index = 29, label = "NCN + CN <=> NCNCN", degeneracy = 1, - kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), + Tmin=(2000, 'K'), Tmax=(4000, 'K')), + allow_max_rate_violation = True, shortDesc = u"""[Lin2000a]""", longDesc = u""" Part of the "Prompt NO, NCN subset" mechanism -See Table 1 on p. 2397 in [Lin2000a] -T range: 2000-4000 K +See Table 1 on p. 2397 Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory -Added as a training reaction to R_Recombination + +Note: This rate exceeds the collision limit at 1000 K, 1 bar! """, ) @@ -702,7 +707,8 @@ label = "NCN <=> C(T) + N2", degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(8.90e+14, 'cm^3/(mol*s)','+|-',1.78e+14), n=0, Ea=(62140, 'cal/mol'), T0 = (1, 'K'), Tmin=(2012, 'K'), Tmax=(2204, 'K'))), + arrheniusLow = Arrhenius(A=(8.90e+14, 'cm^3/(mol*s)','+|-',1.78e+14), n=0, Ea=(62140, 'cal/mol'), T0 = (1, 'K'), + Tmin=(2012, 'K'), Tmax=(2204, 'K'))), shortDesc = u"""[Friedrichs2012]""", longDesc = u""" @@ -718,12 +724,15 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.378e+7, 'cm^3/(mol*s)'), n=0, Ea=(-49933, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), shortDesc = u"""[Lin2000a]""", + allow_max_rate_violation = True, longDesc = u""" Part of the "Prompt NO, NCN subset" mechanism See Table 1 on p. 2397 in [Lin2000a] T range: 2000-4000 K Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory + +Note: This rate exceeds the collision limit at 1000 K, 1 bar! """, ) @@ -1177,7 +1186,9 @@ index = 56, label = "O + HNCN <=> HN(O)CN", degeneracy = 1, - kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2009a]""", longDesc = u""" @@ -1259,6 +1270,7 @@ index = 61, label = "CN + NCO <=> NCN + CO", degeneracy = 1, + allow_max_rate_violation = True, kinetics = Arrhenius(A=(4.46e+14, 'cm^3/(mol*s)'), n=0.30, Ea=(952, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009b]""", longDesc = @@ -1271,6 +1283,8 @@ Several levels of theory were used: G2M//B3LYP/6-311+G(d), QCISD(T)/6-311+G(3df)//QCISD/6-311+G(d), CCSD(T)/6-311+G(3df)//CCSD/6-311+G(d), CASPT2(10,10)/6-311+G(d)//CAS(10,10)/6-311+G(d). + +Note: This rate exceeds the collision limit at 1000 K, 1 bar! """, ) @@ -1403,6 +1417,7 @@ label = "H + N2O <=> HNNO", degeneracy = 1, kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), + elementary_high_p = True, shortDesc = u"""[DeanBozz2000]""", longDesc = u""" @@ -1416,6 +1431,7 @@ label = "H + N2O <=> NNOH", degeneracy = 1, kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')), + elementary_high_p = True, shortDesc = u"""[DeanBozz2000]""", longDesc = u""" @@ -1562,7 +1578,9 @@ index = 81, label = "N2 + H <=> NNH", degeneracy = 1, - kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(25000, 'K')), + kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(25000, 'K')), + elementary_high_p = True, shortDesc = u"""[Varandas2005]""", longDesc = u""" @@ -1728,7 +1746,9 @@ index = 91, label = "H + NCO <=> HNCO", degeneracy = 1, - kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009b]""", longDesc = u""" @@ -1748,7 +1768,9 @@ index = 92, label = "H + NCO <=> NCOH", degeneracy = 1, - kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009b]""", longDesc = u""" @@ -1899,14 +1921,17 @@ index = 101, label = "N2H4 <=> NH2 + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.96e+52, 'cm^3/(mol*s)'), n=-10.2, Ea=(71677, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 264 -T range: 700-2000 K -calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Bath gas: Ar +calculations done at the RCCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level of theory Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source Also available from [Klippenstein2009a] in reverse: label = "NH2 + NH2 <=> N2H4", @@ -1914,7 +1939,7 @@ arrheniusHigh = Arrhenius(A=(9.33e-10, 's^-1'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(2.7e+10, 'cm^3/(mol*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), alpha=0.31, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), -Table 3, p. 10245, T range: 300-2500 K, calculated at the (CCSD(T) and CAS+1+2+QC level +Table 3, p. 10245, T range: 300-2500 K, calculated at the CCSD(T) and CAS+1+2+QC level """, ) @@ -1922,13 +1947,16 @@ index = 102, label = "N2H4 <=> N2H3 + H", degeneracy = 1, - kinetics = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.95e+47, 'cm^3/(mol*s)'), n=-8.5, Ea=(82384, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 264 -T range: 700-2000 K +Bath gas: Ar calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source """, @@ -1938,13 +1966,16 @@ index = 103, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(6.14e+20, 'cm^3/(mol*s)'), n=-0.63, Ea=(3923, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 265 -T range: 700-2000 K +Bath gas: Ar calculations done at the UCCSD(T)/CBS//UB3LYP/6-311þþG(3df,2p) level of theoty Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source """, @@ -1954,13 +1985,16 @@ index = 104, label = "ONONO2 <=> NO + NO3", degeneracy = 1, - kinetics = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(2.37e+41, 'cm^3/(mol*s)'), n=-7.36, Ea=(31704, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 265 -T range: 700-2000 K +Bath gas: Ar calculations done at the UCCSD(T)/CBS//UB3LYP/6-311þþG(3df,2p) level of theoty Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source """, @@ -1975,8 +2009,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 265 -T range: 250-2500 K +p. 267 calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty: kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')), @@ -1987,13 +2020,13 @@ index = 106, label = "N2H4 + NO3 <=> N2H3 + HNO3", degeneracy = 1, - kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 269 -T range: 300-3000 K calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty Pressure independent at least up to 100 atm A different rate for the same reaction is available from the same author (M.C. Lin) published in the same year...: [Lin2014a] @@ -2010,13 +2043,13 @@ index = 107, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, - kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), + Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 269 -T range: 1000-3000 K calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty Pressure independent at least up to 100 atm The Low T (300-1000 K) rate is: @@ -2037,7 +2070,8 @@ index = 108, label = "N2H4 + N2O4 <=> HONO + NH2NHNO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2052,13 +2086,13 @@ index = 109, label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO", degeneracy = 1, - kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(250, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 272 -T range: 250-2500 K calculations done at the G2M(CC3)//B3LYP level of theoty Reaction has a negligible T dependence in the explored range uncertainty: +/- 13% @@ -2071,13 +2105,14 @@ index = 110, label = "NH2NHNO <=> N2H3 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(1500, 'K')), + kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), + Tmin=(250, 'K'), Tmax=(1500, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 274 -T range: 250-1500 K calculations done at the CCSD(T)/6-311þG(3df,2p) level of theoty """, ) @@ -2086,7 +2121,8 @@ index = 111, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), + Tmin=(800, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2103,7 +2139,8 @@ index = 112, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, - kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), + Tmin=(1500, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2120,7 +2157,8 @@ index = 113, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), + Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2137,13 +2175,13 @@ index = 114, label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k8, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2152,13 +2190,13 @@ index = 115, label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k9, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2167,13 +2205,13 @@ index = 116, label = "N2H3 + N2O4 <=> NH2NHONO + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k10, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2182,13 +2220,13 @@ index = 117, label = "N2H3 + N2O4 <=> N2H3O + N2O3", degeneracy = 1, - kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k11, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2197,12 +2235,14 @@ index = 118, label = "N2H3O <=> NH3 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 284 +k13, p. 284 T range: 300-3000 K, P = 1 atm calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty """, @@ -2212,12 +2252,14 @@ index = 119, label = "N2H3O <=> NH2 + HNO", degeneracy = 1, - kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 284 +k15, p. 284 T range: 300-3000 K, P = 1 atm calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty """, @@ -2227,12 +2269,14 @@ index = 120, label = "N2H3O <=> NH2NO + H", degeneracy = 1, - kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 284 +k16, p. 284 T range: 300-3000 K, P = 1 atm calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty """, @@ -2253,7 +2297,6 @@ u""" Part of the "N2H4 + N2O4" subset p. 287 -T range: 300-2500 K calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty conformer-dup: rates summed for trans/cis-N2H2 """, @@ -2263,12 +2306,13 @@ index = 122, label = "N2H2 + N2O4 <=> HONO + NO2 + NNH", degeneracy = 1, - kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 288 +k19, p. 288 T range: 300-2500 K calculations done at the B3LYP/6-311þþG(3df,2p) level """, @@ -2278,12 +2322,13 @@ index = 123, label = "N2H2 + N2O4 <=> HONO + HNO2 + N2", degeneracy = 1, - kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 288 +k20, p. 288 T range: 300-2500 K calculations done at the B3LYP/6-311þþG(3df,2p) level """, @@ -2303,8 +2348,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 292 -T range: 300-2500 K +k21 and k22, p. 292 calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6311++G(3df,2p) level of theory conformer-dup: rates summed for trans/cis-N2H2 """, @@ -2345,7 +2389,9 @@ index = 127, label = "CH3NO2 <=> CH3 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), + Tmin=(500, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2377,7 +2423,9 @@ index = 129, label = "CH3NO2 <=> CH3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2392,7 +2440,9 @@ index = 130, label = "CH3NO2 <=> CH2O + HNO", degeneracy = 1, - kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2407,7 +2457,9 @@ index = 131, label = "CH3ONO <=> CH3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2664,6 +2716,7 @@ arrheniusHigh = Arrhenius(A=(8.43e+43, 's^-1'), n=-1.31, Ea=(64087, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(5.45e+37, 'cm^3/(mol*s)'), n=-5.96, Ea=(66790, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(2500, 'K')), alpha=0.35, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2794,7 +2847,7 @@ index = 155, label = "NH2OH + NH <=> H2NO + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2843,7 +2896,9 @@ index = 158, label = "NH + NH <=> N2H2", degeneracy = 1, - kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -3170,6 +3225,7 @@ kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), arrheniusLow = Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))), + elementary_high_p = True, shortDesc = u"""[Hanson1997]""", longDesc = u""" @@ -3443,7 +3499,9 @@ index = 193, label = "HNNO2 <=> N2O + OH", degeneracy = 1, - kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), + Tmin=(500, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin1998d]""", longDesc = u""" @@ -3459,7 +3517,9 @@ index = 194, label = "NH + NO2 <=> HNNO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), + Tmin=(500, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin1998d]""", longDesc = u""" @@ -3713,6 +3773,7 @@ kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2003b]""", longDesc = u""" @@ -3731,6 +3792,7 @@ kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.14e+50, 'cm^6/(mol^2*s)'), n=-12.3, Ea=(1163, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2003b]""", longDesc = u""" @@ -3965,6 +4027,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(9.85e+15, 'cm^3/(mol*s)'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""estimated by alongd""", longDesc = u""" @@ -4033,3 +4096,90 @@ x4 slower than the respective Dean & Bozzelli rate at 1000 K """, ) + +entry( + index = 228, + label = "C3H8 + NO2 <=> iC3H7 + HONO", + degeneracy = 2, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +Rate for trans-HONO was taken +""", +) + +entry( + index = 229, + label = "C3H8 + NO2 <=> iC3H7 + HNO2", + degeneracy = 2, + kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +""", +) + +entry( + index = 230, + label = "tC4H10 + NO2 <=> tC4H9 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +Rate for trans-HONO was taken +""", +) + +entry( + index = 231, + label = "tC4H10 + NO2 <=> tC4H9 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +""", +) + +entry( + index = 232, + label = "C6H6 + NO2 <=> C6H5 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +Rate for trans-HONO was taken +""", +) + +entry( + index = 233, + label = "C6H6 + NO2 <=> C6H5 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +""", +) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index 5ae48eb872..a3fbfec298 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -15,6 +15,9 @@ * C-S * HOSO2 + O2 surface +Using this library as is requires that N2 will be present in the RMG input file (even as a nonreactive species) since N2 +is defined as a specific third body collider in the `SO2 + O (+N2) <=> SO3 (+N2)` reaction. + Reference legend: [Baulch1992a] D.L. Baulch, C.J. Cobos, R.A. Cox, C. Esser, P. Frank, Th. Just, J.A. Kerr, M.J. Philling, J. Troe, R.W. Walker, J. Warnatz, "Evaluated Kinetic Data for Combustion Modelling", Journal of Physical and Chemical Reference Data, 1992, 21(3), 411, doi: 10.1063/1.555908 [Calvert1973] F.B. Wampler, K. Otsuka, J.G. Calvert, E.K. Damon, Int. J. Chem. Kin., 1973, 5(4), 669-690, doi: 10.1002/kin.550050417 @@ -112,7 +115,7 @@ entry( index = 3, label = "S + O2 <=> SO + O", - degeneracy = 1, + degeneracy = 2, kinetics=Arrhenius(A=(5.43e+05, 'cm^3/(mol*s)', '+|-', 1.63E+04), n=2.11, Ea=(-1451, 'cal/mol', '+|-', 238), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(3460, 'K')), shortDesc = u"""[Lin2004]""", @@ -163,6 +166,7 @@ index = 5, label = "SO2 + O <=> SO3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.4e+27, 'cm^6/(mol^2*s)'), n=-3.6, Ea=(5186, 'cal/mol'), T0=(1, 'K')), @@ -207,7 +211,8 @@ entry( index = 7, label = "SO2 + H <=> HOSO", - degeneracy = 1, + degeneracy = 2, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.59e+12, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), arrheniusLow = Arrhenius(A=(1.14e+22, 'cm^6/(mol^2*s)'), n=-6.14, Ea=(11075, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), @@ -228,6 +233,7 @@ index = 8, label = "SO2 + H <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.61e+12, 'cm^3/(mol*s)'), n=1.59, Ea=(2472, 'cal/mol'), T0=(300, 'K'), Tmin=(200, 'K'), Tmax=(1000, 'K')), arrheniusLow = Arrhenius(A=(1.97e+18, 'cm^6/(mol^2*s)'), n=-5.19, Ea=(4513, 'cal/mol'), T0=(300, 'K'), Tmin=(200, 'K'), Tmax=(1000, 'K')), @@ -246,7 +252,7 @@ entry( index = 9, label = "SO2 + H <=> SO + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(6.74e+21, 'cm^3/(mol*s)'), n=-2.22, Ea=(30736, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Pilling2002b]""", @@ -268,7 +274,7 @@ entry( index = 10, label = "SO3 + H <=> SO2 + OH", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(8.4e+09, 'cm^3/(mol*s)'), n=1.22, Ea=(3320, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall2007a]""", @@ -283,7 +289,7 @@ entry( index = 11, label = "SO3 + O <=> SO2 + O2", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(2.8e+04, 'cm^3/(mol*s)'), n=2.57, Ea=(29210, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall2007a]""", longDesc = @@ -299,7 +305,7 @@ entry( index = 12, label = "SO3 + OH <=> SO2 + HO2", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(4.8e+04, 'cm^3/(mol*s)'), n=2.46, Ea=(27225, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall2007a]""", @@ -316,7 +322,7 @@ entry( index = 13, label = "SO + HO2 <=> SO2 + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.7e+03, 'cm^3/(mol*s)'), n=2.42, Ea=(7660, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall2007b]""", longDesc = @@ -330,7 +336,7 @@ entry( index = 14, label = "HSO + O2 <=> HSO2 + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(8.4e-07, 'cm^3/(mol*s)'), n=5.10, Ea=(11312, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall2007b]""", longDesc = @@ -373,6 +379,7 @@ index = 17, label = "HOSO <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+9, 's^-1'), n=1.03, Ea=(49980, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.72e+35, 'cm^3/(mol*s)'), n=-5.64, Ea=(55423, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -390,6 +397,7 @@ index = 18, label = "HSOO <=> SH + O2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.56e+23, 'cm^3/(mol*s)'), n=-2.82, Ea=(-7450, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -407,7 +415,7 @@ entry( index = 19, label = "SH + O2 <=> SO + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(7.5e+04, 'cm^3/(mol*s)'), n=2.052, Ea=(16396, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009a]""", @@ -423,7 +431,7 @@ entry( index = 20, label = "SH + O2 <=> HSO + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.3e+06, 'cm^3/(mol*s)'), n=1.816, Ea=(20005, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009a]""", @@ -439,6 +447,7 @@ index = 21, label = "HOSO <=> SO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.94e+21, 's^-1'), n=-2.54, Ea=(75891, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.16e+46, 'cm^3/(mol*s)'), n=-9.02, Ea=(52953, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -462,6 +471,7 @@ index = 22, label = "HSOO <=> HSO + O", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.01e+19, 's^-1'), n=-1.07, Ea=(28377, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(9.27e+34, 'cm^3/(mol*s)'), n=-5.87, Ea=(30960, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -479,7 +489,8 @@ entry( index = 77, label = "HSO2 <=> HSO + O", - degeneracy = 1, + degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(2.02e+13, 's^-1'), n=0, Ea=(88, 'kcal/mol'), T0=(1, 'K')), shortDesc = u"""estimated by alongd""", longDesc = @@ -498,7 +509,7 @@ Ea = H(HSO) + H(O) - H(HSO2) (values taken at 1000 K) Ea = 2.19 + 63.12 - (-22.66) =~ 88.0 kcal/mol -k(T) = 2.02e+13 * exp(88 kcal/mol / RT) cm3/mol*s +k(T) = 2.02e+13 * exp(-88 kcal/mol / RT) cm3/mol*s Also available in reverse from the GlarborgH2S library (doi: 10.1002/kin.21055): entry( @@ -524,7 +535,7 @@ entry( index = 23, label = "SO2 + CO <=> SO + CO2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(48300, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[GlarBozz]""", longDesc = @@ -539,7 +550,7 @@ entry( index = 24, label = "SO + O2 <=> SO2 + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(9.03e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(3712, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(3500, 'K')), shortDesc = u"""[Garland1998]""", @@ -555,7 +566,7 @@ entry( index = 25, label = "SO2 + S <=> SO + SO", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(5.89e+12, 'cm^3/(mol*s)'), n=0, Ea=(9034, 'cal/mol'), T0=(1, 'K'), Tmin=(1120, 'K'), Tmax=(1540, 'K')), shortDesc = u"""[Tezaki2003]""", @@ -571,7 +582,7 @@ entry( index = 26, label = "H2S + O <=> HSO + H", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(1.4e+09, 'cm^3/(mol*s)'), n=1.10, Ea=(5099, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall1995]""", longDesc = @@ -595,7 +606,7 @@ entry( index = 27, label = "H2S + O <=> SH + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(7.47e+07, 'cm^3/(mol*s)','+|-',4.48e+06), n=1.746, Ea=(2895, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall1995]""", @@ -642,6 +653,7 @@ index = 30, label = "SO2 + OH <=> HOSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.26e+06, 'cm^3/(mol*s)','*|/',1.12511), n=1.98, Ea=(153, 'cal/mol','+|-',14.4), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1025, 'K')), shortDesc = u"""[Sitha2011]""", @@ -720,7 +732,7 @@ entry( index = 34, label = "CS2 + H <=> CS + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(1.4e+15, 'cm^3/(mol*s)'), n=0, Ea=(18380, 'cal/mol'), T0=(1, 'K'), Tmin=(1170, 'K'), Tmax=(1830, 'K')), shortDesc = u"""[Roth1996a]""", @@ -786,7 +798,7 @@ entry( index = 38, label = "H2S + H <=> SH + H2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(190, 'K'), Tmax=(2237, 'K')), shortDesc = u"""[Marshall1999b]""", @@ -803,7 +815,8 @@ entry( index = 39, label = "H2S + S <=> SH + SH", - degeneracy = 1, + degeneracy = 2, + allow_pdep_route = True, kinetics = Arrhenius(A=(7.4e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9011, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Sendt2008]""", @@ -829,7 +842,7 @@ entry( index = 40, label = "S + H2 <=> SH + H", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin=(2740, 'K'), Tmax=(3570, 'K')), shortDesc = u"""[Matsui1996a]""", @@ -845,7 +858,7 @@ entry( index = 41, label = "S + CH4 <=> SH + CH3", - degeneracy = 1, + degeneracy = 4, kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Matsui1996b]""", longDesc = @@ -861,7 +874,7 @@ entry( index = 42, label = "S + C2H6 <=> SH + C2H5", - degeneracy = 1, + degeneracy = 6, kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Matsui1996b]""", longDesc = @@ -895,7 +908,7 @@ entry( index = 44, label = "S2 + H <=> HSS", - degeneracy = 1, + degeneracy = 2, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.15e+25, 'cm^6/(mol^2*s)'), n=-2.840, Ea=(1665, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), @@ -926,45 +939,53 @@ """, ) -# entry( -# index = 48, -# label = "HSS + H <=> S2 + H2", -# degeneracy = 1, -# kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), -# Tmin=(873, 'K'), Tmax=(1423, 'K')), -# shortDesc = u"""[Sendt2002]""", -# longDesc = -# u""" -# commented out: This reaction has two pathways. The current entry only describes one. -# The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library -# -# Part of the "SOx" subset -# k11 -# -# Also available from [Sendt2009b] -# """, -# ) - -# entry( -# index = 49, -# label = "HSS + H <=> H2S + S", -# degeneracy = 1, -# kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), -# Tmin=(873, 'K'), Tmax=(1423, 'K')), -# shortDesc = u"""[Sendt2002]""", -# longDesc = -# u""" -# commented out: This reaction has two pathways. The current entry only describes one. -# The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library -# -# Part of the "HxSy" subset -# k12 -# TST -# Validated in T range: 873-1423 K -# -# Also available from [Sendt2009b] -# """, -# ) +entry( + index = 48, + label = "HSS + H <=> S2 + H2", + degeneracy = 1, + allow_pdep_route = True, + kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), + Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +This reaction has two pathways. The current entry only describes one. +The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library +If running at 1 bar, give the Sulfur/HSSH_1bar library priority over this library. +Else, using this library with the current `allow_pdep_route` flag will allow RMG to add an additional PDep reaction +between the same reactants and products. + +Part of the "SOx" subset +k11 + +Also available from [Sendt2009b] +""", +) + +entry( + index = 49, + label = "HSS + H <=> H2S + S", + degeneracy = 1, + allow_pdep_route = True, + kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), + Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +This reaction has two pathways. The current entry only describes one. +The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library +If running at 1 bar, give the Sulfur/HSSH_1bar library priority over this library. +Else, using this library with the current `allow_pdep_route` flag will allow RMG to add an additional PDep reaction +between the same reactants and products. + +Part of the "HxSy" subset +k12 +TST +Validated in T range: 873-1423 K + +Also available from [Sendt2009b] +""", +) entry( index = 50, @@ -986,7 +1007,7 @@ entry( index = 51, label = "HSS + HSS <=> HSSH + S2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1003,7 +1024,7 @@ entry( index = 52, label = "HSSH + H <=> HSS + H2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(4.99e+07, 'cm^3/(mol*s)'), n=1.933, Ea=(-1408, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1020,7 +1041,7 @@ entry( index = 53, label = "HSSH + H <=> H2S + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.66e+08, 'cm^3/(mol*s)'), n=1.724, Ea=(467, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1036,7 +1057,7 @@ entry( index = 54, label = "HSSH + SH <=> H2S + HSS", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1053,7 +1074,7 @@ entry( index = 55, label = "HSSH + S <=> HSS + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.85e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1204, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1087,7 +1108,7 @@ entry( index = 57, label = "CH3SH + H <=> CH2SH + H2", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0 = (1, 'K'), Tmin=(250, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Marshall2015b]""", @@ -1135,7 +1156,7 @@ entry( index = 60, label = "S + C2H2 <=> HCCS + H", - degeneracy = 1, + degeneracy = 2, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.26e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(2677, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), arrheniusLow = Arrhenius(A=(3.6e+29, 'cm^6/(mol^2*s)'), n=-3.55, Ea=(3955, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), @@ -1151,7 +1172,7 @@ entry( index = 61, label = "S + CS2 <=> CS + S2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(6.87e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(8843, 'cal/mol'), T0=(1, 'K'), Tmin=(690, 'K'), Tmax=(1040, 'K')), shortDesc = u"""[Marshall2011a]""", @@ -1165,7 +1186,7 @@ entry( index = 62, label = "HOSO2 + O2 <=> SO3 + HO2", - degeneracy = 1, + degeneracy = 2, duplicate=True, kinetics = Arrhenius(A=(1.848e-06, 'cm^3/(mol*s)','*|/',5.17556), n=5.40, Ea=(94.02, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1182,7 +1203,7 @@ entry( index = 63, label = "HOSO2 + O2 <=> SO3 + HO2", - degeneracy = 1, + degeneracy = 2, duplicate=True, kinetics = Chebyshev( coeffs = [ @@ -1208,7 +1229,7 @@ entry( index = 64, label = "H2S + OH <=> H2O + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.82e+06, 'cm^3/(mol*s)','*|/',1.5773), n=2.04583, Ea=(-1039, 'cal/mol','+|-',65), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2400, 'K')), shortDesc = u"""[Truhlar2007]""", @@ -1228,6 +1249,7 @@ index = 46, label = "HSSH <=> SH + SH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.59e+18, 's^-1'), n=-0.957, Ea=(267, 'kJ/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009b]""", @@ -1262,7 +1284,8 @@ entry( index = 65, label = "HSSH <=> HSS + H", - degeneracy = 1, + degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(4.70e+17, 's^-1'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009b]""", @@ -1277,6 +1300,7 @@ index = 66, label = "HSSH <=> H2SS", degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(6.74e+12, 's^-1'), n=0.213, Ea=(193, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1290,6 +1314,7 @@ index = 67, label = "H2SS <=> HSS + H", degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(1.46e+15, 's^-1'), n=-0.026, Ea=(191, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1303,6 +1328,7 @@ index = 68, label = "H2SS <=> H2S + S", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(4.53e+11, 's^-1'), n=0.468, Ea=(127, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1316,6 +1342,7 @@ index = 69, label = "H2SS <=> S2 + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.36e+10, 's^-1'), n=1.125, Ea=(158, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1328,7 +1355,8 @@ entry( index = 70, label = "H2S + S <=> HSSH", - degeneracy = 1, + degeneracy = 2, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.38e+07, 'cm^3/(mol*s)'), n=1.280, Ea=(-2, 'kJ/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.40e+21, 'cm^6/(mol^2*s)'), n=-1.612, Ea=(7, 'kJ/mol'), T0=(1, 'K')), @@ -1345,6 +1373,7 @@ index = 71, label = "HSO <=> H + SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.68e+14, 's^-1'), n=0.0, Ea=(244, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1359,6 +1388,7 @@ index = 72, label = "HOS <=> H + SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.27e+10, 's^-1'), n=1.051, Ea=(231, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1373,6 +1403,7 @@ index = 73, label = "HSO <=> HOS", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(4.08e+11, 's^-1'), n=0.547, Ea=(192, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1387,6 +1418,7 @@ index = 74, label = "HSO <=> SH + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.89e+14, 's^-1'), n=0.286, Ea=(410, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1401,6 +1433,7 @@ index = 75, label = "HOS <=> OH + S", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.07e+15, 's^-1'), n=-0.013, Ea=(315, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", diff --git a/input/thermo/groups/gauche.py b/input/thermo/groups/gauche.py deleted file mode 100644 index f8d4bcbab1..0000000000 --- a/input/thermo/groups/gauche.py +++ /dev/null @@ -1,3238 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Gauche Interaction Corrections" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 0, - label = "CsOsCdSs", - group = -""" -1 * [Cs,O2s,Cd,S2s] u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1, - label = "Cs(RRRR)", - group = -""" -1 * Cs u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 2, - label = "Cs(CsRRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3, - label = "Cs(Cs(CsRR)RRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 4, - label = "Cs(Cs(CsCsR)RRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 5, - label = "Cs(Cs(CsCsCs)RRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 6, - label = "Cs(CsCsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 7, - label = "Cs(Cs(CsRR)CsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 8, - label = "Cs(Cs(CsRR)Cs(CsRR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 9, - label = "Cs(Cs(CsCsR)CsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 10, - label = "Cs(Cs(CsCsR)Cs(CsRR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 11, - label = "Cs(Cs(CsCsR)Cs(CsCsR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 12, - label = "Cs(Cs(CsCsCs)CsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 13, - label = "Cs(Cs(CsCsCs)Cs(CsRR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 14, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 15, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 16, - label = "Cs(CsCsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 17, - label = "Cs(Cs(CsRR)CsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 18, - label = "Cs(Cs(CsRR)Cs(CsRR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 19, - label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 20, - label = "Cs(Cs(CsCsR)CsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 21, - label = "Cs(Cs(CsCsR)Cs(CsRR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 22, - label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 23, - label = "Cs(Cs(CsCsR)Cs(CsCsR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 24, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 25, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 26, - label = "Cs(Cs(CsCsCs)CsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 27, - label = "Cs(Cs(CsCsCs)Cs(CsRR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 28, - label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 29, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 30, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 31, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 32, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 33, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 34, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 35, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 36, - label = "Cs(CsCsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 37, - label = "Cs(Cs(CsRR)CsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 38, - label = "Cs(Cs(CsRR)Cs(CsRR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 39, - label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 40, - label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 41, - label = "Cs(Cs(CsCsR)CsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 42, - label = "Cs(Cs(CsCsR)Cs(CsRR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 43, - label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 44, - label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 45, - label = "Cs(Cs(CsCsR)Cs(CsCsR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 46, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 47, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 48, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 49, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 50, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 51, - label = "Cs(Cs(CsCsCs)CsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 52, - label = "Cs(Cs(CsCsCs)Cs(CsRR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 53, - label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 54, - label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 55, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 56, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 57, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 58, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 59, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 60, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 61, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 62, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 63, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 64, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 65, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 66, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 67, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 68, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 69, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (8.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 70, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 Cs u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (9.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 71, - label = "O2s(RR)", - group = -""" -1 * O2s u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 72, - label = "O2s(CsR)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 73, - label = "O2s(Cs(CsRR)R)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 74, - label = "O2s(Cs(CsCsR)R)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 75, - label = "O2s(Cs(CsCsCs)R)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 76, - label = "O2s(CsCs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 77, - label = "O2s(Cs(CsRR)Cs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 78, - label = "O2s(Cs(CsRR)Cs(CsRR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 79, - label = "O2s(Cs(CsCsR)Cs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 80, - label = "O2s(Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 81, - label = "O2s(Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 82, - label = "O2s(Cs(CsCsCs)Cs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 83, - label = "O2s(Cs(CsCsCs)Cs(CsRR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 84, - label = "O2s(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 85, - label = "O2s(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 86, - label = "Cd(CsCs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 87, - label = "Cd(Cs(CsRR)Cs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 88, - label = "Cd(Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 89, - label = "Cd(Cs(CsCsR)Cs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 90, - label = "Cd(Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 91, - label = "Cd(Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 92, - label = "Cd(Cs(CsCsCs)Cs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 93, - label = "Cd(Cs(CsCsCs)Cs(CsRR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 94, - label = "Cd(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 95, - label = "Cd(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 Cs u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 96, - label = "S2s(RR)", - group = -""" -1 * S2s u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 97, - label = "S2s(CsR)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 98, - label = "S2s(CsH)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 99, - label = "S2s(Cs(CsHH)H)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 Cs u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0.33,0.62,0.67,0.59,0.38,0.21,-0.01],'cal/(mol*K)'), - H298 = (-0.97,'kcal/mol'), - S298 = (-1.01,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 100, - label = "S2s(CsCs)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -tree( -""" -L1: CsOsCdSs - L2: Cs(RRRR) - L3: Cs(CsRRR) - L4: Cs(Cs(CsRR)RRR) - L4: Cs(Cs(CsCsR)RRR) - L4: Cs(Cs(CsCsCs)RRR) - L3: Cs(CsCsRR) - L4: Cs(Cs(CsRR)CsRR) - L4: Cs(Cs(CsRR)Cs(CsRR)RR) - L4: Cs(Cs(CsCsR)CsRR) - L4: Cs(Cs(CsCsR)Cs(CsRR)RR) - L4: Cs(Cs(CsCsR)Cs(CsCsR)RR) - L4: Cs(Cs(CsCsCs)CsRR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)RR) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)RR) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) - L3: Cs(CsCsCsR) - L4: Cs(Cs(CsRR)CsCsR) - L4: Cs(Cs(CsRR)Cs(CsRR)CsR) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)CsCsR) - L4: Cs(Cs(CsCsR)Cs(CsRR)CsR) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)Cs(CsCsR)CsR) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)CsCsR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) - L3: Cs(CsCsCsCs) - L4: Cs(Cs(CsRR)CsCsCs) - L4: Cs(Cs(CsRR)Cs(CsRR)CsCs) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)CsCsCs) - L4: Cs(Cs(CsCsR)Cs(CsRR)CsCs) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)CsCs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)CsCsCs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) - L2: O2s(RR) - L3: O2s(CsR) - L4: O2s(Cs(CsRR)R) - L4: O2s(Cs(CsCsR)R) - L4: O2s(Cs(CsCsCs)R) - L3: O2s(CsCs) - L4: O2s(Cs(CsRR)Cs) - L4: O2s(Cs(CsRR)Cs(CsRR)) - L4: O2s(Cs(CsCsR)Cs) - L4: O2s(Cs(CsCsR)Cs(CsRR)) - L4: O2s(Cs(CsCsR)Cs(CsCsR)) - L4: O2s(Cs(CsCsCs)Cs) - L4: O2s(Cs(CsCsCs)Cs(CsRR)) - L4: O2s(Cs(CsCsCs)Cs(CsCsR)) - L4: O2s(Cs(CsCsCs)Cs(CsCsCs)) - L2: Cd(CsCs) - L3: Cd(Cs(CsRR)Cs) - L3: Cd(Cs(CsRR)Cs(CsRR)) - L3: Cd(Cs(CsCsR)Cs) - L3: Cd(Cs(CsCsR)Cs(CsRR)) - L3: Cd(Cs(CsCsR)Cs(CsCsR)) - L3: Cd(Cs(CsCsCs)Cs) - L3: Cd(Cs(CsCsCs)Cs(CsRR)) - L3: Cd(Cs(CsCsCs)Cs(CsCsR)) - L3: Cd(Cs(CsCsCs)Cs(CsCsCs)) - L2: S2s(RR) - L3: S2s(CsR) - L4: S2s(CsH) - L5: S2s(Cs(CsHH)H) - L3: S2s(CsCs) -""" -) - diff --git a/input/thermo/groups/int15.py b/input/thermo/groups/int15.py deleted file mode 100644 index d4b281f542..0000000000 --- a/input/thermo/groups/int15.py +++ /dev/null @@ -1,212 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "1,5-Interaction Corrections" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 0, - label = "CsOsSs", - group = -""" -1 * [Cs,O2s,S2s] u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 2, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3, - label = "O2s(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 4, - label = "O2s(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 5, - label = "S2s(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-0.1,-0.2,-0.1,0,0.2,0.1,-0.2],'cal/(mol*K)'), - H298 = (3.1,'kcal/mol'), - S298 = (-1.9,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 6, - label = "S2s(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-1,-1,-0.8,-0.7,-0.6,-0.7,-1],'cal/(mol*K)'), - H298 = (5.7,'kcal/mol'), - S298 = (-1.7,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -tree( -""" -L1: CsOsSs - L2: Cs(Cs(CsCsCs)Cs(CsCsR)RR) - L3: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) - L2: O2s(Cs(CsCsCs)Cs(CsCsR)) - L3: O2s(Cs(CsCsCs)Cs(CsCsCs)) - L2: S2s(Cs(CsCsCs)Cs(CsCsR)) - L3: S2s(Cs(CsCsCs)Cs(CsCsCs)) -""" -) - diff --git a/input/thermo/libraries/primaryNS.py b/input/thermo/libraries/primaryNS.py index ee43bdc72d..e34b64b1f4 100644 --- a/input/thermo/libraries/primaryNS.py +++ b/input/thermo/libraries/primaryNS.py @@ -1457,3 +1457,330 @@ =========== =========== =========== =========== =========== """, ) + +entry( + index=38, + label="OOSHO", + molecule= + """ +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u1 p2 c0 {4,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.49301, 0.057111, -0.000324634, 8.35612e-07, -7.49669e-10, -4565.4, 10.0383], + Tmin = (10, 'K'), + Tmax = (362.268, 'K'), + ), + NASAPolynomial( + coeffs = [4.35851, 0.0143188, -9.83395e-06, 3.05114e-09, -3.54701e-13, -4410.02, 9.75165], + Tmin = (362.268, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-37.9856, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (103.931, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: [O]O[SH]=O + + calculated by alongd (xq1194, xc1090) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for OOSHO: + Enthalpy of formation (298 K) = -5.082 kcal/mol + Entropy of formation (298 K) = 76.381 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 15.696 -5.050 76.485 -27.996 + 400 17.286 -3.402 81.215 -35.888 + 500 18.717 -1.600 85.231 -44.216 + 600 19.917 0.333 88.753 -52.918 + 800 21.734 4.510 94.748 -71.288 + 1000 22.932 8.986 99.737 -90.751 + 1500 24.268 20.858 109.346 -143.161 + 2000 24.630 33.097 116.386 -199.674 + 2400 24.822 42.988 120.894 -247.156 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=39, + label="OSOOH", + molecule= + """ +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.75941, 0.01881, 7.03236e-05, -3.28577e-07, 3.35762e-10, -20685.7, 10.7497], + Tmin = (10, 'K'), + Tmax = (396.765, 'K'), + ), + NASAPolynomial( + coeffs = [8.07624, 0.00716155, -6.13257e-06, 2.34914e-09, -3.22926e-13, -21279.1, -9.24738], + Tmin = (396.765, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-171.981, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (99.7737, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: O=[S]OO + + calculated by alongd (xq1195, xc1091) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for OSOOH: + Enthalpy of formation (298 K) = -36.962 kcal/mol + Entropy of formation (298 K) = 76.823 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 19.037 -36.924 76.950 -60.009 + 400 20.074 -34.959 82.595 -67.997 + 500 20.662 -32.921 87.140 -76.491 + 600 21.126 -30.831 90.949 -85.401 + 800 21.762 -26.537 97.122 -104.234 + 1000 22.120 -22.145 102.021 -124.166 + 1500 22.483 -10.978 111.071 -177.585 + 2000 22.844 0.343 117.583 -234.822 + 2400 23.252 9.563 121.784 -282.719 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 40, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13333,-0.000378789,-2.77785e-06,5.37011e-09,-2.39401e-12,16027.7,0.161154], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.05381,0.00125888,-4.24917e-07,6.92959e-11,-4.28169e-15,16351.3,5.97355], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Taken from the SulfurGlarborgH2S library +""", +) + +entry( + index = 41, + label = "HOOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.73157, 0.0188787, -3.67753e-05, 3.44399e-08, -1.20186e-11, 6226.5, 8.96936], + Tmin = (10, 'K'), + Tmax = (846.872, 'K'), + ), + NASAPolynomial( + coeffs = [5.81757, 0.00423321, -2.34567e-06, 6.53755e-10, -7.20093e-14, 6045.05, 0.267052], + Tmin = (846.872, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (51.72, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (78.9875, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc = + u""" + SMILES: OO[S] + + calculated by alongd (xq1228, xc1102) at the CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for HOOS: + Enthalpy of formation (298 K) = 15.728 kcal/mol + Entropy of formation (298 K) = 68.562 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.747 15.755 68.654 -4.841 + 400 14.498 17.171 72.720 -11.917 + 500 14.966 18.646 76.009 -19.359 + 600 15.304 20.160 78.769 -27.102 + 800 15.915 23.281 83.255 -43.322 + 1000 16.468 26.522 86.868 -60.346 + 1500 17.351 35.001 93.732 -105.597 + 2000 17.844 43.809 98.796 -153.784 + 2400 18.113 51.003 102.075 -193.976 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 42, + label = "NH2NHN(S)", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.9699, 0.00187928, 5.2548e-05, -1.04631e-07, 6.53935e-11, 40913.3, 8.08867], + Tmin = (10, 'K'), + Tmax = (500.934, 'K'), + ), + NASAPolynomial( + coeffs = [2.84747, 0.0168672, -1.03741e-05, 3.12044e-09, -3.64782e-13, 40950.2, 11.9733], + Tmin = (500.934, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (340.164, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (128.874, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p)""", + longDesc = + u""" + aug-SMILES: NN[N::] + + calculated by alongd (xq1241, xc1104) at the CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for NH2NHN(S): + Enthalpy of formation (298 K) = 84.392 kcal/mol + Entropy of formation (298 K) = 65.190 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.846 84.420 65.282 64.835 + 400 16.110 85.921 69.584 58.087 + 500 17.994 87.629 73.388 50.935 + 600 19.594 89.510 76.814 43.422 + 800 22.157 93.698 82.820 27.442 + 1000 24.038 98.328 87.978 10.350 + 1500 26.810 111.127 98.319 -36.352 + 2000 28.243 124.921 106.246 -87.571 + 2400 29.030 136.384 111.468 -131.141 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 43, + label = "N4H6", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.4889, 0.0587737, -0.000306151, 8.66171e-07, -8.12383e-10, 33175.8, 8.41442], + Tmin = (10, 'K'), + Tmax = (374.732, 'K'), + ), + NASAPolynomial( + coeffs = [0.682102, 0.0385376, -2.42183e-05, 7.13449e-09, -8.02431e-13, 33738.6, 23.9032], + Tmin = (374.732, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (275.806, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (220.334, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p)""", + longDesc = + u""" + SMILES: NNNN + + calculated by alongd (xq1240, xc1103) at the CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for N4H6: + Enthalpy of formation (298 K) = 70.447 kcal/mol + Entropy of formation (298 K) = 76.012 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 20.615 70.488 76.150 47.643 + 400 25.155 72.775 82.697 39.696 + 500 29.287 75.502 88.765 31.120 + 600 32.835 78.613 94.427 21.957 + 800 38.426 85.770 104.683 2.024 + 1000 42.394 93.875 113.710 -19.835 + 1500 47.721 116.613 132.076 -81.501 + 2000 49.921 141.089 146.143 -151.198 + 2400 51.031 161.289 155.348 -211.545 + =========== =========== =========== =========== =========== + """, +) diff --git a/input/transport/libraries/NOx2018.py b/input/transport/libraries/NOx2018.py index 0012b596aa..f3a9b24373 100644 --- a/input/transport/libraries/NOx2018.py +++ b/input/transport/libraries/NOx2018.py @@ -187,7 +187,7 @@ 4 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(209.000, 'K'), sigma=(4.100, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -593,7 +593,7 @@ 4 H u0 p0 c0 {2,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(569.000, 'K'), sigma=(3.630, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -924,7 +924,7 @@ 3 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(144.000, 'K'), sigma=(3.800, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -945,7 +945,7 @@ 3 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(144.000, 'K'), sigma=(3.800, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -967,7 +967,7 @@ 4 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(144.000, 'K'), sigma=(3.800, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -1984,7 +1984,7 @@ 4 H u0 p0 c0 {2,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(422.220, 'K'), sigma=(5.329, 'angstroms'), dipoleMoment=(2.0, 'De'), @@ -2006,7 +2006,7 @@ 5 H u0 p0 c0 {3,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(422.220, 'K'), sigma=(5.329, 'angstroms'), dipoleMoment=(2.0, 'De'), @@ -2048,7 +2048,7 @@ 4 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(569.000, 'K'), sigma=(3.630, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2501,7 +2501,7 @@ # 2 F u0 p3 c0 {1,S} # """, # transport = TransportData( -# shapeIndex = 0, +# shapeIndex = 1, # epsilon = (80.000,'K'), # sigma = (2.750,'angstroms'), # dipoleMoment = (0.0,'De'), @@ -2582,7 +2582,7 @@ 2 S u1 p2 c0 {1,S} """, transport=TransportData( - shapeIndex=0, + shapeIndex=1, epsilon=(847.000, 'K'), sigma=(3.900, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2712,7 +2712,7 @@ 9 O u0 p2 c0 {3,D} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(252.000, 'K'), sigma=(4.760, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2738,7 +2738,7 @@ 8 O u1 p2 c0 {3,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(252.000, 'K'), sigma=(4.760, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2762,7 +2762,7 @@ 6 O u0 p2 c0 {3,D} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(357.000, 'K'), sigma=(5.180, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -3617,7 +3617,7 @@ 5 H u0 p0 c0 {2,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(252.000, 'K'), sigma=(4.760, 'angstroms'), dipoleMoment=(0.0, 'De'), diff --git a/scripts/convertKineticsLibraryToTrainingReactions.ipynb b/scripts/convertKineticsLibraryToTrainingReactions.ipynb deleted file mode 100644 index da89c87280..0000000000 --- a/scripts/convertKineticsLibraryToTrainingReactions.ipynb +++ /dev/null @@ -1,553 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Convert Kinetics Library to Training Reactions Script\n", - "\n", - "Specify the kinetics library name below and run the script. It automatically overwrites the training reactions files it needs to. Then you should commit those files.\n", - "\n", - "This script only trains safely. In other words, if a single match from an RMG family is found, a training reaction is created. Sometimes, there are no matches from RMG reaction families, or multiple matches. This indicates an error that requires manual fixing, and a printout is given in the script." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "libraryName = 'vinylCPD_H'\n", - "compareKinetics = True" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "from rmgpy.data.rmg import RMGDatabase\n", - "from rmgpy.chemkin import saveChemkinFile, saveSpeciesDictionary\n", - "from rmgpy.rmg.model import Species\n", - "from rmgpy import settings\n", - "from IPython.display import display, HTML, Image\n", - "import itertools\n", - "from base64 import b64encode\n", - "if compareKinetics:\n", - " import numpy as np\n", - " import matplotlib.pyplot as plt\n", - " from io import BytesIO" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "\n", - "## load lib_rxn" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "database = RMGDatabase()\n", - "database.load(\n", - " path = settings['database.directory'], \n", - " thermoLibraries = ['primaryThermoLibrary'], # can add others if necessary\n", - " kineticsFamilies = 'all', \n", - " reactionLibraries = [libraryName], \n", - " kineticsDepositories = 'all'\n", - ")\n", - "# if we want accurate kinetics comparison, add existing training reactions and fill tree by averaging\n", - "if compareKinetics:\n", - " for family in database.kinetics.families.values():\n", - " family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)\n", - " family.fillKineticsRulesByAveragingUp(verbose=True)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## generate fam_rxn, spec replacement and get reactionDict" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false, - "scrolled": true - }, - "outputs": [], - "source": [ - "reactionDict = {}\n", - "kineticLibrary = database.kinetics.libraries[libraryName]\n", - "\n", - "# html table settings\n", - "full = 12\n", - "half = full / 2\n", - "\n", - "for index, entry in kineticLibrary.entries.iteritems():\n", - " lib_rxn = entry.item\n", - " lib_rxn.kinetics = entry.data \n", - " lib_rxn.index = entry.index\n", - " lib_rxn.kinetics.comment = entry.label # Assign the entry's label to the comment\n", - " # Let's make RMG try to generate this reaction from the families!\n", - " fam_rxn_list = []\n", - " \n", - " #get list of all possible resonance structures of reactant molecules\n", - " if len(lib_rxn.reactants) > 1:\n", - " rxt_resonances = [rxt.molecule for rxt in lib_rxn.reactants]\n", - " rxts_cross = list(itertools.product(*rxt_resonances))\n", - " rxts_cross = [list(cross) for cross in rxts_cross]\n", - " else:\n", - " rxts_cross = [[mol] for mol in lib_rxn.reactants[0].molecule] #should have only one reactant\n", - " \n", - " #use families to try find reactions\n", - " for rxts_mol in rxts_cross:\n", - " pdts_mol = [spc.molecule[0] for spc in lib_rxn.products] #do we also need to cross through products.mol\n", - " fam_rxn_list.extend(database.kinetics.generateReactionsFromFamilies(\n", - " reactants=rxts_mol, products=pdts_mol))\n", - "\n", - " if len(fam_rxn_list) == 1:\n", - " fam_rxn = fam_rxn_list[0]\n", - "\n", - " # danger: the fam_rxn may have switched the reactants with products\n", - " # fam_rxn is survived from def filterReactions\n", - " # so it's matched with lib_rxn only we have to \n", - " # determine the direction\n", - " lib_reactants = [r for r in lib_rxn.reactants] \n", - " fam_reactants = [r for r in fam_rxn.reactants]\n", - " for lib_reactant in lib_reactants:\n", - " for fam_reactant in fam_reactants:\n", - " if lib_reactant.isIsomorphic(fam_reactant):\n", - " fam_reactants.remove(fam_reactant)\n", - " break\n", - "\n", - " lib_products = [r for r in lib_rxn.products] \n", - " fam_products = [r for r in fam_rxn.products]\n", - " for lib_product in lib_products:\n", - " for fam_product in fam_products:\n", - " if lib_product.isIsomorphic(fam_product):\n", - " fam_products.remove(fam_product)\n", - " break\n", - "\n", - " forward = not (len(fam_reactants) != 0 or len(fam_products) != 0)\n", - " # find the labeled atoms using family and reactants & products from fam_rxn\n", - " family_database = database.kinetics.families[fam_rxn.family]\n", - " family_database.addAtomLabelsForReaction(fam_rxn)\n", - " # species replacement so that labeledAtoms is retored\n", - " if forward:\n", - " lib_rxn.reactants = fam_rxn.reactants\n", - " lib_rxn.products = fam_rxn.products\n", - " else:\n", - " lib_rxn.reactants = fam_rxn.products\n", - " lib_rxn.products = fam_rxn.reactants\n", - " if fam_rxn.family in reactionDict:\n", - " reactionDict[fam_rxn.family].append(lib_rxn)\n", - " else:\n", - " reactionDict[fam_rxn.family] = [lib_rxn]\n", - " \n", - " template = database.kinetics.families[fam_rxn.family].getReactionTemplate(fam_rxn)\n", - " \n", - " templateSize = len(template)\n", - " # html table currently uses a 12 column setup, so templates with 5 groups will break the table\n", - " assert templateSize < 5\n", - " \n", - " if compareKinetics:\n", - " # check what the current kinetics for this template are\n", - " newKinetics = lib_rxn.kinetics\n", - " oldKinetics = database.kinetics.families[fam_rxn.family].getKineticsForTemplate(template, degeneracy=fam_rxn.degeneracy)[0]\n", - " # evaluate kinetics\n", - " tlistinv = np.linspace(1000/1500, 1000/300, num=10)\n", - " tlist = 1000 * np.reciprocal(tlistinv)\n", - " newklist = np.log10(np.array([newKinetics.getRateCoefficient(t) for t in tlist]))\n", - " oldklist = np.log10(np.array([oldKinetics.getRateCoefficient(t) for t in tlist]))\n", - " # create plot\n", - " plt.cla()\n", - " plt.plot(tlistinv, newklist, label='New')\n", - " plt.plot(tlistinv, oldklist, label='Current')\n", - " plt.legend()\n", - " plt.xlabel('1000/T')\n", - " plt.ylabel('log(k)')\n", - " fig = BytesIO()\n", - " plt.savefig(fig, format='png')\n", - " fig.seek(0)\n", - " figdata = b64encode(fig.getvalue())\n", - " fig.close()\n", - " \n", - " # format output using html\n", - " html = ['']\n", - " html += [''.format(full)]\n", - " html += ['']\n", - " html += [''.format(full, b64encode(fam_rxn._repr_png_()))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([reactant.molecule[0].toSMILES() for reactant in lib_rxn.reactants]))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([product.molecule[0].toSMILES() for product in lib_rxn.products]))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, fam_rxn.family)]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, [entry.label for entry in template])]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, entry.label)]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, b64encode(entry.item._repr_png_()))]\n", - " if compareKinetics:\n", - " if not forward:\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(half, newKinetics, oldKinetics)]\n", - " html += [''.format(half, figdata)]\n", - " html += ['
One RMG match for this reaction
Reactant SMILES{1}
Product SMILES{1}
Matched Family{1}
Matched Template{1}
{1}
Note: Training reaction written in opposite direction from reaction family.'.format(full)]\n", - " html += ['
New Kinetics:
{1}

Current Kinetics
{2}
']\n", - " \n", - " display(HTML(''.join(html)))\n", - " elif len(fam_rxn_list) == 0:\n", - " html = ['']\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(str(lib_rxn))]\n", - " html += ['']\n", - " html += [''.format(b64encode(lib_rxn._repr_png_()))]\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(' + '.join([reactant.molecule[0].toSMILES() for reactant in lib_rxn.reactants]))]\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(' + '.join([product.molecule[0].toSMILES() for product in lib_rxn.products]))]\n", - " html += ['
Sad :( There are no matches. This is a magic reaction or has chemistry that should be made into a new reaction family
{0}
Reactant SMILES{0}
Product SMILES{0}
']\n", - " \n", - " display(HTML(''.join(html)))\n", - " else:\n", - " if compareKinetics: oldKinetics = []\n", - " lib_reactant = lib_rxn.reactants[0]\n", - " forward = True\n", - " for i, rxn in enumerate(fam_rxn_list):\n", - " # determine direction of family reaction\n", - " fam_reactants = list(rxn.reactants)\n", - " for fam_reactant in fam_reactants:\n", - " if lib_reactant.isIsomorphic(fam_reactant):\n", - " break\n", - " else:\n", - " forward = False\n", - " \n", - " # find the labeled atoms using family and reactants & products from fam_rxn\n", - " family_database = database.kinetics.families[rxn.family]\n", - " family_database.addAtomLabelsForReaction(rxn)\n", - " template = database.kinetics.families[rxn.family].getReactionTemplate(rxn)\n", - " templateSize = len(template)\n", - " \n", - " if compareKinetics:\n", - " oldKinetics.append(database.kinetics.families[rxn.family].getKineticsForTemplate(template, degeneracy=rxn.degeneracy)[0])\n", - " \n", - " if i == 0: \n", - " html = ['']\n", - " html += [''.format(full)]\n", - " html += ['']\n", - " html += [''.format(full, str(lib_rxn))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([reactant.molecule[0].toSMILES() for reactant in lib_rxn.reactants]))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([product.molecule[0].toSMILES() for product in lib_rxn.products]))]\n", - " html += ['']\n", - " \n", - " html += [''.format(full, i + 1)]\n", - " html += ['']\n", - " html += [''.format(full, b64encode(rxn._repr_png_()))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, rxn.family)]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, [entry.label for entry in template])]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, entry.label)]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, b64encode(entry.item._repr_png_()))]\n", - " html += ['']\n", - " \n", - " if compareKinetics:\n", - " newKinetics = lib_rxn.kinetics\n", - " # evaluate kinetics\n", - " tlistinv = np.linspace(1000/1500, 1000/300, num=10)\n", - " tlist = 1000 * np.reciprocal(tlistinv)\n", - " newklist = np.log10(np.array([newKinetics.getRateCoefficient(t) for t in tlist]))\n", - " oldklist = []\n", - " for kinetics in oldKinetics:\n", - " oldklist.append(np.log10(np.array([kinetics.getRateCoefficient(t) for t in tlist])))\n", - " # create plot\n", - " plt.cla()\n", - " plt.plot(tlistinv, newklist, label='New')\n", - " for i, k in enumerate(oldklist):\n", - " plt.plot(tlistinv, k, label='Match #{0}'.format(i + 1))\n", - " plt.legend()\n", - " plt.xlabel('1000/T')\n", - " plt.ylabel('log(k)')\n", - " fig = BytesIO()\n", - " plt.savefig(fig, format='png')\n", - " fig.seek(0)\n", - " figdata = b64encode(fig.getvalue())\n", - " fig.close()\n", - " \n", - " if not forward:\n", - " html += ['']\n", - " html += [''.format(half, figdata)]\n", - " \n", - " html += ['
There are multiple RMG matches for this reaction. You have to manually create this training reaction.
{1}
Reactant SMILES{1}
Product SMILES{1}
Match #{1} - For the following resonance form of the reaction:
Matched Family{1}
Matched Template{1}
{1}
Note: Training reaction written in opposite direction from reaction family.'.format(full)]\n", - " html += ['
'.format(half)]\n", - " html += ['New Kinetics:
{0}'.format(newKinetics)]\n", - " for i, kinetics in enumerate(oldKinetics):\n", - " html += ['

Match #{0} Kinetics:
{1}'.format(i + 1, kinetics)]\n", - " html += ['
']\n", - " \n", - " display(HTML(''.join(html)))" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "for familyName in reactionDict:\n", - " print 'Adding training reactions for family: ' + familyName\n", - " kineticFamily = database.kinetics.families[familyName]\n", - " trainingDatabase = None\n", - " for depository in kineticFamily.depositories:\n", - " if depository.label.endswith('training'):\n", - " trainingDatabase = depository\n", - " break\n", - " reactions = reactionDict[familyName]\n", - " print 'reactions.py previously has {} rxns. Now adding {} new rxn(s).'.format(len(trainingDatabase.entries.values()), len(reactions))\n", - " print '================='\n", - " kineticFamily.saveTrainingReactions(reactions, shortDesc='Training reaction from kinetics library: {0}'.format(libraryName))" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# How saveTrainingReaction works\n", - "\n", - "This part of the script is commented and should not be run. It serves only to demonstrate how the code for saving the training reactions works.\n", - "\n", - "## get speciesDict\n", - "\n", - "### load existing species as an intial speciesDict" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "# import os\n", - "# from rmgpy.data.base import Database\n", - "\n", - "# training_path = os.path.join(settings['database.directory'], \\\n", - "# 'kinetics', 'families', 'R_Addition_MultipleBond', 'training')\n", - "\n", - "# dictionary_file = os.path.join(training_path, 'dictionary.txt')\n", - "\n", - "# # Load the existing set of the species of the training reactions\n", - "# speciesDict = Database().getSpecies(dictionary_file)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### for one family check uniqueness of each species in the lib_rxns" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false, - "scrolled": false - }, - "outputs": [], - "source": [ - "# familyName = 'R_Addition_MultipleBond'\n", - "# print 'Adding training reactions for family: ' + familyName\n", - "# kineticFamily = database.kinetics.families[familyName]\n", - "# reactions = reactionDict[familyName]\n", - "\n", - "# for rxn in reactions:\n", - "# for spec in (rxn.reactants + rxn.products):\n", - "# for ex_spec_label in speciesDict:\n", - "# ex_spec = speciesDict[ex_spec_label]\n", - "# if ex_spec.molecule[0].getFormula() != spec.molecule[0].getFormula():\n", - "# continue\n", - "# else:\n", - "# spec_labeledAtoms = spec.molecule[0].getLabeledAtoms()\n", - "# ex_spec_labeledAtoms = ex_spec.molecule[0].getLabeledAtoms()\n", - "# initialMap = {}\n", - "# try:\n", - "# for atomLabel in spec_labeledAtoms:\n", - "# initialMap[spec_labeledAtoms[atomLabel]] = ex_spec_labeledAtoms[atomLabel]\n", - "# except KeyError:\n", - "# # atom labels did not match, therefore not a match\n", - "# continue\n", - "# if spec.molecule[0].isIsomorphic(ex_spec.molecule[0],initialMap):\n", - "# spec.label = ex_spec.label\n", - "# break\n", - "# else:# no isomorphic existing species found\n", - "# spec_formula = spec.molecule[0].getFormula()\n", - "# if spec_formula not in speciesDict:\n", - "# spec.label = spec_formula\n", - "# else:\n", - "# index = 2\n", - "# while (spec_formula + '-{}'.format(index)) in speciesDict:\n", - "# index += 1\n", - "# spec.label = spec_formula + '-{}'.format(index)\n", - "# speciesDict[spec.label] = spec" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## save to files\n", - "\n", - "Save reactionDict to reactions.py and speciesDict to dictionary.txt" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "# # try to append \n", - "# training_file = open(os.path.join(settings['database.directory'], 'kinetics', 'families', \\\n", - "# kineticFamily.label, 'training', 'reactions_test.py'), 'a')\n", - "\n", - "# training_file.write(\"\\n\\n\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "# # find the largest reaction index\n", - "# for depository in kineticFamily.depositories:\n", - "# if depository.label.endswith('training'):\n", - "# break\n", - "# else:\n", - "# logging.info('Could not find training depository in family {0}.'.format(kineticFamily.label))\n", - "# logging.info('Starting a new one')\n", - "# depository = KineticsDepository()\n", - "# kineticFamily.depositories.append(depository)\n", - "\n", - "# trainingDatabase = depository\n", - "# indices = [entry.index for entry in trainingDatabase.entries.values()]\n", - "# if indices:\n", - "# maxIndex = max(indices)\n", - "# else:\n", - "# maxIndex = 0" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "# # save reactions.py\n", - "# from rmgpy.data.base import Entry\n", - "# for i, reaction in enumerate(reactions): \n", - "# entry = Entry(\n", - "# index = maxIndex+i+1,\n", - "# label = str(reaction),\n", - "# item = reaction,\n", - "# data = reaction.kinetics,\n", - "# reference = None,\n", - "# referenceType = '',\n", - "# shortDesc = unicode(''),\n", - "# longDesc = unicode(''),\n", - "# rank = 3,\n", - "# )\n", - "# print reaction\n", - "# kineticFamily.saveEntry(training_file, entry)\n", - "\n", - "# training_file.close()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "# # save dictionary.txt\n", - "# directory_test_file = os.path.join(training_path, 'directory_test.txt')\n", - "# with open(directory_test_file, 'w') as f:\n", - "# for label in speciesDict.keys():\n", - "# f.write(speciesDict[label].molecule[0].toAdjacencyList(label=label, removeH=False))\n", - "# f.write('\\n')\n", - "# f.close()" - ] - } - ], - "metadata": { - "anaconda-cloud": {}, - "kernelspec": { - "display_name": "Python [default]", - "language": "python", - "name": "python2" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 2.0 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython2", - "version": "2.7.12" - } - }, - "nbformat": 4, - "nbformat_minor": 0 -} \ No newline at end of file diff --git a/setup.py b/setup.py index ca7dfba917..b9b89750d3 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.9', + version='2.2.0', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu',