TABLE 1.

Root mean square deviations (RMSD), mean unsigned errors (MUEs) and absolute maximum deviations (Max) (in kJ mol⁻¹) for non‐CP and CP‐corrected HF interaction energies in the 3B‐69 dataset. All energies were calculated per molecule. CP‐corrected HF/cc‐pVQZ were taken as the benchmark

ΔE INT	Basis set	RMSD	MUE	Max
CP corrected	cc‐pVDZ	0.6	0.5	1.7
	aug‐cc‐pVDZ	0.3	0.2	0.9
	cc‐pVTZ	0.2	0.1	0.4
	aug‐cc‐pVTZ	0.1	0.1	0.3
Non‐CP corrected	cc‐pVDZ	5.4	5.0	9.7
	aug‐cc‐pVDZ	2.1	1.9	4.8
	cc‐pVTZ	1.9	1.8	3.5
	aug‐cc‐pVTZ	0.7	0.6	1.2