Table 3. Scale factors and fit statistics for CE-B3LYP model energies with B3LYP/6-31G(d,p) 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
	1.057 (1.063)†	0.740 (0.756)	0.871 (0.843)	0.618 (0.595)
Correlation matrix	k ele	k pol	k dis	k rep
k ele	1.000
k pol	0.499	1.000
k dis	0.036	0.044	1.000
k rep	−0.344	−0.537	−0.555	1.000
Fitting statistics	N	MAD	MD	RMSD	Min, max deviations
All pairs	1794	2.4	0.1	5.2	−69.5, 36.7
Neutral pairs	232	1.2 (1.2)†	0.3 (0.1)	2.2 (2.0)	−5.1, 12.2
Organic salts	751	4.1	0.3	7.5	−69.5, 36.7
Metal–organics	583	1.0	0.0	1.8	−14.7, 10.3
Open shell	228	1.6	−0.1	3.4	−25.0, 6.9

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