. 2023 Dec 4;19(24):9211–9227. doi: 10.1021/acs.jctc.3c00952

Table 2. Best Agreement between GTO and PW Interaction Energies of the S22* Test Set at Each Cardinal Number^a.

level	size	set	BSSE corr.	MAE	max dev.
HF	D	non-aug	CP	0.16	0.69
		aug	CP	0.07	0.48
	T	non-aug	CP	0.06	0.15
		aug	CP	0.04	0.12
	Q	non-aug	CP	0.02	–0.08
		aug	CP	0.02	0.05
	5	non-aug	CP	0.02	0.04
		aug	CP	0.02	0.05
MP2	D	non-aug	half-CP	0.97	2.71
		aug	half-CP	0.68	–1.88
	T	non-aug	half-CP	0.24	0.70
		aug	CP	0.30	0.82
	Q	non-aug	half-CP	0.11	0.31
		aug	CP	0.11	0.23
	5	non-aug	half-CP	0.07	–0.20
		aug	CP	0.06	0.16

Mean absolute errors (MAE) and maximum deviations are in kcal/mol.

Table 2. Best Agreement between GTO and PW Interaction Energies of the S22* Test Set at Each Cardinal Numbera.