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. Author manuscript; available in PMC: 2018 Jan 16.
Published in final edited form as: J Phys Chem A. 2015 Nov 9;119(46):11329–11365. doi: 10.1021/acs.jpca.5b07908

Table 3.

Base Group Names, Optimized Values (kJ/mol) of Parameters, and Descriptions Used in the Group based Error Correction Scheme Used in the B3LYP based Scheme

base group optimized value description
CH3 −1.0506 terminal methyl group (primary), –CH3
CH2 5.5183 sp3 methylene group (secondary), –CH2–
CH2d 6.3631 sp3 methylene group adjacent to sp2 group, –CH2–C=
CCH 20.1479 sp3 methylidyne group (tertiary), –CH<
CCC 36.2218 methanetetrayl group (quaternary), >C<
CdH2 −1.0962 terminal methylene group, =CH2
CdH 3.2000 sp2 alkene group bonded to a single sp3 group, –CH=
CdC 12.1747 sp2 isoalkene group bonded to two sp3 groups, >C=
CtH 0.0574 terminal triple-bonded terminal carbon, ≡CH
Ct 1.5573 triple-bonded carbon, ≡C–
CbH 3.2202 aromatic carbon terminated by hydrogen
Cb 9.6256 aromatic carbon terminated by carbon
Cf 7.9813 fused aromatic carbon connected to one Cf or Cp group
Cp 9.8124 pericondensed aromatic carbon (interior) connected to two Cf or Cp groups