Table 2. Data Sets Used for Benchmarking Noncovalent Interactions^a.

data set	N	description	ref values	ref
A24-CHNOF	21	very accurate interaction energies of small noncovalent complexes	est CCSDT(Q)/CBS + relativistic corrections	(124)
	23	selected interatomic distancesb	est CCSD(T)/CBS
	40	selected anglesb	est CCSD(T)/CBS
S66	66	interaction energies of 66 noncovalent complexes	CCSD(T)/CBS	(125, 126)
	172	selected interatomic distancesb	MP2/cc-pVTZ + est CCSD(T)/CBSc
	141	selected anglesb	MP2/cc-pVTZ + est CCSD(T)/CBSc
S66a8	528	sampling angular degrees of freedom in the S66 complexes	est CCSD(T)/CBS	(126)
JSCH-2005-CHNOF	134	interaction energies of base and amino acids pairs	CCSD(T) or MP2 with est CBS	(101)
S7L	7	energies of σ–σ and π–π interactions of 7 large complexes	est CCSD(T)/CBS	(127)
	28	selected interatomic distancesb	B3LYP + CCSD(T)/ha-cc-pVDZd
S30L-CHNOF	24	interaction energies of very large complexes	back-corr expt	(49)
AF6	6	folding energies of alkanes	CCSD(T)/CBS, CCSD+FNO(T)/cc-pVTZ	(128)
	6	folding enthalpies at 298 K	CCSD+FNO(T)/cc-pVTZ+ZPE(MP2/cc-pVTZ)+temp.dep.shifts
	27	selected interatomic distancesb	MP2/cc-pVTZ
	74	selected anglesb	MP2/cc-pVTZ

^aDescriptions are taken from the cited literature.

^bThis work; based on geometries from the cited references.

^cIntermolecular distances were obtained from MP2/cc-pVTZ geometries by interpolating estimated CCSD(T)/CBS energies along dissociation curves.¹²⁵

^dReference geometries were obtained by optimizing intermolecular distances at the CCSD(T)/ha-cc-pVDZ level using monomer geometries optimized at the B3LYP level with large basis sets.¹²⁷