Commit 15c31b7
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added 4 heteropolycyclic thermo groups
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.1 parent c4c4c66 commit 15c31b7
1 file changed
Lines changed: 746 additions & 636 deletions
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