. Author manuscript; available in PMC: 2023 Jun 15.

Published in final edited form as: J Chem Theory Comput. 2022 May 10;18(6):3654–3670. doi: 10.1021/acs.jctc.2c00230

Table 4.

Parameterization Results, RRMS, and Molecular Dipole/Quadrupole Moments of Benzene Fitted with Three Electrostatic Models^a

	RESP	RESP-ind	RESP-perm	QM
		Charges/a.u.
C	−0.1123	−0.2464	−0.2227
H	0.1123	0.2464	0.2227
	Permanent Dipole Moments/a.u.
C–H			0.0670
H–C			0.0074
C–C			−0.0290
		RRMS
	0.2203	0.2570	0.2432
	Dipole Moments/Debye
μ	0.0000	0.0000	0.0000	0.0000
	Quadrupole Moments/Debye Angstroms
Q_xx	2.2657	2.3738	2.3203	2.6637
Q_yy	2.2655	2.3732	2.3199	2.6627
Q_zz	−4.5312	−4.7470	−4.6403	−5.3264

See Table 1 for notation.