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RMG-database v2.1.7
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@mliu49 mliu49 released this 02 May 15:45
· 1601 commits to main since this release
2.1.7
631e9c7

  • Charged atom types:

    • Update adjlists with new atom types across the entire database
    • Added sulfur groups to all relevant kinetics families
    • New thermo group additivity values for sulfur/oxygen species

  • Additions:

    • Benzene bonds can now react in in R_Addition_MultipleBond
    • Many new training reactions and groups added in R_Addition_MultipleBond
    • New Singlet_Val6_to_triplet kinetics family
    • New Sulfur GlarborgBozzelli kinetics and thermo libraries
    • New Sulfur GlarborgMarshall kinetics and thermo libraries
    • New Sulfur GlarborgH2S kinetics and thermo libraries
    • New Sulfur GlarborgNS kinetics and thermo libraries
    • New NOx and NOx/LowT kinetics libraries
    • New SOx kinetics library
    • New BurcatNS thermo library
    • New SOxNOx thermo library
    • New 2+2_cycloaddition_CS kinetics family
    • New Cyclic_Thioether_Formation kinetics family
    • New Lai_Hexylbenzene kinetics and thermo libraries

  • Changes:

    • 1,2-Birad_to_alkene family is now irreversible
    • OxygenSingTrip kinetics library removed (replaced by Singlet_Val6_to_triplet family)
    • Ozone is no longer forbidden

  • Fixes:

    • Corrected adjlist for phenyl radical in JetSurf2.0 and USC-Mech-ii
    • Some singlet thermo groups relocated from radical.py to group.py
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