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. Author manuscript; available in PMC: 2020 Nov 13.

Published in final edited form as: J Chem Theory Comput. 2018 Oct 5;14(11):5920–5932. doi: 10.1021/acs.jctc.8b00593

Table 9:

Regression coefficients in Eq. 1 for different computational schemes^a,b

scheme	−h_i/kJ·mol⁻¹
scheme	C			H	O	N
	saturated	aromatic	unsaturated^c
L4orig	99 904.58			1525.78	197 129.66	143 605.53
L4	99 904.51			1525.18	197 129.65	143 605.30
aL4	99 906.82			1525.10	197 135.15	143 609.36
aLL4	99 910.30			1524.17	197 137.95	143 612.39
aLFNO4	99 910.53			1524.91	197 138.29	143 612.73
L5	99 905.32	99 904.76		1524.86	197 129.78	143 605.62
aL5	99 907.67	99 907.08		1524.77	197 135.28	143 609.70
aLL5	99 910.32		99 909.44	1524.23	197 138.05	143 612.32
aLFNO5	99 910.56		99 909.68	1524.97	197 138.39	143 612.66
aLL5/5z	99 917.56		99 916.63	1524.73	197 155.27	143 623.73

^a

scheme labels are defined in Table 7

^b

shaded areas indicate single atom type for multiple columns

^c

other than aromatic