National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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XX.B.1.a.

List of finished dimer calculations

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Methods with predefined basis sets

semi-empirical	AM1	8
	PM3	28
	PM6	7
	MNDOd	1
composite	G1	30
	G2MP2	30
	G2	28
	G3	12
	G3B3	25
	G3MP2	22
	G4	23
	CBS-Q	12
molecular mechanics	DREIDING	1
	MM3	1

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Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	18	28	16	16	37	16	31	16	15	16	12	13	27	16	16	15	16	27	19	1		2	26
	ROHF		4	4	4	4	4	4	4	4				4	4	4	4	4	4	4
density functional	LSDA	13	13	13	13	15	15	15	15	15	15			10	15	15		15	14		1
	BLYP	16	16	16	16	34	16	16	16	15	16	3		13	15	15		7	7				2	2
	B1B95	22	23	23	25	23	25	25	23	23	25	3		13	25	24		23	16		8		2	2
	B3LYP	16	27	16	16	27	16	28	16	15	23	4	12	27	16	16	17	15	28	18	1		2	2
	B3LYPultrafine		20			26	9	21	9		3	3	11	12	13	14		13	27				2	2
	B3PW91	16	16	16	16	16	16	16	16	15	16	3		13	16	16		7	7		1		2	2
	mPW1PW91	18	15	16	15	15	16	15	15	15	16	3		13	15	15		15	15				2	2
	M06-2X	15	15	33	15	25	15	15	15	15	15	23		13	15	15		15	15				2	2
	PBEPBE	16	27	15	16	27	16	27	16	15	16	5	11	13	16	16		16	26		1		2	2
	PBEPBEultrafine		21			27	9	21	9		3	3	12	12	13	13		13	25				2	2
	PBE1PBE	13	11	13	13	22	13	13	13	13	14	3		13	13	13		13	13				2	2
	HSEh1PBE	15	25	15	15	24	15	25	15	15	15	3		13	15	25		15	15				2	2
	TPSSh	7	12	12	12	23	12	23	12	7	23	3		12	12	23	7	12	12	7			2	2
	wB97X-D	7	7	25	7	25	7	25	7	25	7	3		25	25	25	7	7	25	7			2	2
	B97D3	4	23	4	4	23	4	23	4	23	4	27		23	4	23	4	4	23	4			2	22
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	16	28	16	16	44	16	31	32	15	16	3	12	27	17	18	14	15	27	14	2		2	2
	MP2=FULL	14	16	15	15	16	15	16	15	15	15	3		13	15	15	14	16	17	13			2	2
	ROMP2		2	4	4	4	4	4	4	4	4			4	4	4		4
	MP3					14		22				1		11	11	11
	MP3=FULL		6	6	6	22	6	22	6	6	6	1		11	11	11		6	6
	MP4		14			15			1	14		1		12	12	14		12	12
	MP4=FULL		12			12				12		1			12	12		12	12
	B2PLYP	12	12	12	12	21	12	12	12	12	12	3		12	12	21		12	12				2	2
	B2PLYP=FULL	12	11	11	11	11	12	11	11	12	12	3		12	12	12		12	12				2	2
	B2PLYP=FULLultrafine	7	7	7	7	29	7	7	7	7	7	3		7	28	28		7	28			2	2	2
Configuration interaction	CID		14	14	14	15			15			3			3	3							2	2
	CISD		15	14	12	15	1		14			3			3	3							2	2
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		12	12	12	15	14	15	15	14	14	3		12	20	14		14	14				2	2
	QCISD(T)					15			7			3		12	14	14		12	12				2	2
	QCISD(T)=FULL					8		8				3			8	8	8	8	8	8			2	2
	QCISD(TQ)					9		8				1			9	9	8	9	9	7
	QCISD(TQ)=FULL					8		8				1			8	8	7	8	7	3
Coupled Cluster	CCD		14	14	14	16	14	14	15	14	14	3		12	20	14		14	14				2	2
	CCSD					15	3	4	3	3	7	3		13	15	15	11	13	13	11			2	2
	CCSD=FULL					12		1			6	3		12	12	12	11	12	12	11			2	2
	CCSD(T)		9			25	6	11	7	3	3	3	4	12	13	13	13	14	17	13			2	2
	CCSD(T)=FULL					14						3		12	14	14	13	14	14	13			2	2
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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Counterpoise corrected calculations (select basis sets)

		3-21G	6-31G*	6-31+G**	6-311+G(3df,2pd)	aug-cc-pVTZ
hartree fock	HF_cp	12	12	12	12	12
	HF_cp_opt	13	13	13	12	13
density functional	B3LYP_cp	12	12	12	12	12
	B3LYP_cp_opt	13	13	13	12	12
	B3LYPultrafine_cp	11	11	11	11	11
	B3LYPultrafine_cp_opt	11	11	12	11	11
	PBEPBE_cp	12	12	12	12	12
	PBEPBE_cp_opt	12	13	13	13	13
	PBEPBEultrafine_cp	12	12	12	12	12
	PBEPBEultrafine_cp_opt	12	12	11	12	12
Moller Plesset perturbation	MP2_cp	12	12	12	12	12
	MP2_cp_opt	12	12	12	11	8
Coupled Cluster	CCSD(T)_cp	12	12	10	2	2
	CCSD(T)_cp_opt	3	4	4	3	2

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.