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. Author manuscript; available in PMC: 2025 Dec 30.
Published in final edited form as: J Chem Theory Comput. 2024 Nov 26;20(23):10574–10587. doi: 10.1021/acs.jctc.4c01326

Table 3.

Mulliken Population Charges (Atomic Units) for Ethane and trans-Butanea

atom/methyl group 6–31G(d)
 6–311G(d,p)
HF B3LYP HF B3LYP
Ethane
C1 −0.31 −0.26 −0.08 −0.15
Cb −0.28 −0.32 −0.16 −0.20
(CbH3)MM −0.01 −0.05 0.10 0.07
trans-Butane
C2 −0.16 −0.11 −0.05 −0.09
Cb1 −0.30 −0.33 −0.16 −0.21
(CH2)QM 0.03 0.06 −0.11 −0.06
(Cb1H3)MM −0.03 −0.06 0.11 0.06
(−0.01) (−0.02) (0.02) 0.03
a

QM and MM fragments are indicated by subscripts, and Cb denotes boundary atoms assigned to methyl carbon atoms. Values in parentheses are group charges from full QM calculations.