. Author manuscript; available in PMC: 2015 Jul 31.

Published in final edited form as: J Phys Chem A. 2015 May 18;119(22):5865–5882. doi: 10.1021/acs.jpca.5b03159

Table 4.

Slope and R² values (in parentheses) for the correlation among atomic charges from different charge schemes.

		Löwdin	Mulliken	Becke	Hirshfeld	Hirshfeld-I	CM5	NPA	CHELPG	MK-ESP
Löwdin	slope		0.72	0.92	2.12	0.63	1.06	0.58	0.70	0.67
	R ²		(0.90)	(0.91)	(0.84)	(0.84)	(0.91)	(0.95)	(0.83)	(0.86)
Mulliken	slope	1.40		1.28	2.97	0.88	1.48	0.81	0.98	0.93
	R ²	(0.90)		(0.67)	(0.89)	(0.95)	(0.96)	(0.98)	(0.94)	(0.95)
Becke	slope	1.09	0.78		2.31	0.68	1.15	0.63	0.76	0.73
	R ²	(0.91)	(0.67)		(0.60)	(0.56)	(0.72)	(0.75)	(0.54)	(0.60)
Hirshfeld	slope	0.47	0.34	0.43		0.30	0.50	0.27	0.33	0.31
	R ²	(0.84)	(0.89)	(0.60)		(0.87)	(0.89)	(0.89)	(0.90)	(0.80)
Hirshfeld-I	slope	1.59	1.14	1.46	3.38		1.68	0.92	1.11	1.06
	R ²	(0.84)	(0.95)	(0.56)	(0.87)		(0.91)	(0.94)	(0.94)	(0.97)
CM5	slope	0.95	0.68	0.87	2.01	0.59		0.55	0.66	0.63
	R ²	(0.91)	(0.96)	(0.72)	(0.89)	(0.91)		(0.95)	(0.90)	(0.90)
NPA	slope	1.73	1.24	1.59	3.67	1.08	1.82		1.21	1.15
	R ²	(0.95)	(0.98)	(0.75)	(0.89)	(0.94)	(0.95)		(0.91)	(0.94)
CHELPG	slope	1.43	1.02	1.31	3.04	0.90	1.51	0.83		0.95
	R ²	(0.83)	(0.94)	(0.54)	(0.90)	(0.97)	(0.90)	(0.91)		(0.99)
MK-ESP	slope	1.50	1.07	1.38	3.18	0.94	1.58	0.87	1.05
	R ²	(0.86)	(0.95)	(0.60)	(0.88)	(0.97)	(0.90)	(0.94)	(0.99)