Table 2. Scale factors and fit statistics for CE-HF model energies with HF/3-21G monomer electron densities.

Mean absolute (MAD), mean (MD), root-mean-square (RMSD) and minimum and maximum deviations from benchmark energies are in kJ mol⁻¹.

Scale factors	k ele	k pol	k dis	k rep
	1.019 (0.882)†	0.651 (0.593)	0.901 (0.852)	0.811 (0.681)
Correlation matrix	k ele	k pol	k dis	k rep
k ele	1.000
k pol	0.508	1.000
k dis	0.039	0.065	1.000
k rep	−0.314	−0.516	−0.594	1.000
Fitting statistics	N	MAD	MD	RMSD	Min, max deviations
All pairs	1725	4.7	0.6	8.4	−44.5, 93.5
Neutral pairs	232	3.4 (2.1)†	−0.9 (0.2)	6.2 (4.0)	−42.0, 20.7
Organic salts	751	6.3	1.6	10.9	−44.5, 93.5
Metal–organics	583	3.8	0.3	6.1	−28.6, 23.9
Open shell	159	2.5	−0.8	4.7	−24.7, 11.2

^†Previous values reported by Turner et al. (2014 ▸) are in parentheses.