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added 4 heteropolycyclic thermo groups
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4 new thermo groups are added for heteropolycyclics containing one or two
oxygens. These thermo corrections are calculated using the CBS-QB3 method.
s3_5_6_ane_hetero_O and s3_5_6_ane_hetero_OO are added as children of
s3_5_6_ane.
s4_6_6_ane_hetero_O and s4_6_6_ane_hetero_OO are added as children of
s4_6_6_ane.
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yunsiechung committed Jan 12, 2017
1 parent da2c46c commit 921f351
Showing 1 changed file with 746 additions and 636 deletions.
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