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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

XX.B.1.a.

List of finished dimer calculations

---

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

---

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

---

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.