TABLE 2.

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/cc‐pVTZ interaction energies in the MBC dataset. All energies were calculated per molecule. CP‐corrected HF/cc‐pVQZ were taken as the benchmark

Compound	ΔE INT	Cluster size	RMSD	MUE	Max
Benzene	CP corrected	2	0.04	0.03	0.05
		4	0.03	0.03	0.04
		8	0.04	0.04	0.06
		16	0.05	0.05	0.07
	Non‐CP corrected	2	0.6	0.6	0.6
		4	1.2	1.2	1.3
		8	1.7	1.7	1.8
		16	2.2	2.2	2.4
Aspirin	CP corrected	2	0.00	0.00	0.00
		4	0.10	0.09	0.13
		8	0.15	0.14	0.16
	Non‐CP corrected	2	1.3	1.3	1.4
		4	1.9	1.9	2.0
		8	4.3	4.3	4.3
ODH	CP corrected	2	0.06	0.06	0.09
		4	0.18	0.17	0.30
		8	0.18	0.17	0.27
	Non‐CP corrected	2	1.9	1.8	3.0
		4	4.4	4.4	4.9
		8	6.2	6.2	7.2