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

III.F.2.

Completed calculations for Ne (Neon atom)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.

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Methods with predefined basis sets

composite	G1	s1e s2e
	G2MP2	s1e s2e
	G2	s1e s2e
	G3	s1e s2e
	G3B3	s1e s2e
	G3MP2	s1e
	G4	s1e s2e
	CBS-Q	s1e s2e

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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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o		s1o	s2o	s1o s2o
	ROHF		s2o	s2o	s2o	s2o	s2o	s2o	s2o	s2o		s2o		s2o	s2o	s2o	s2o	s2o	s2o	s2o				s2o	s2o
density functional	LSDA	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o	s1o
	BLYP	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	B1B95	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o		s1o	s1o	s2o	s2o
	B3LYP	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o		s1o	s2o	s2o
	B3LYPultrafine	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	B3PW91	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o			s2o	s2o
	mPW1PW91	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o			s2o	s2o
	M06-2X	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	PBEPBE	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o	s1o	s1o	s2o	s2o
	PBEPBEultrafine	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	PBE1PBE	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	HSEh1PBE	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	TPSSh		s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s2o	s1o s2o	s2o		s1o s2o	s1o s2o	s1o s2o	s2o	s1o s2o	s1o s2o	s2o				s2o	s2o
	wB97X-D		s2o	s1o s2o	s2o	s1o s2o	s2o	s1o s2o	s2o	s1o s2o	s2o	s2o		s1o s2o	s1o s2o	s1o s2o	s2o	s2o	s1o s2o	s2o				s2o	s2o
	B97D3		s1o s2o	s2o	s2o	s1o s2o	s2o	s1o s2o	s2o	s1o s2o	s2o	s1o s2o		s1o s2o	s2o	s1o s2o	s2o	s2o	s1o s2o	s2o				s2o	s2o
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o		s1o	s2o	s2o
	MP2=FULL	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o		s1o	s2o	s2o
	ROMP2		s2o	s2o	s2o	s2o	s2o	s2o	s2o	s2o	s2o	s2o		s2o	s2o	s2o		s2o						s2o	s2o
	MP3		s1o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o	s1o	s1o				s2o	s2o
	MP3=FULL		s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s2o		s1o s2o	s1o s2o	s1o s2o		s1o s2o	s1o s2o					s2o	s2o
	MP4		s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o		s1o	s2o	s2o
	MP4=FULL		s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o			s1o	s2o	s2o
	B2PLYP	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o				s2o	s2o
	B2PLYP=FULL	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s2o		s1o s2o	s1o s2o	s1o s2o		s1o s2o	s1o s2o					s2o	s2o
	B2PLYP=FULLultrafine	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s2o		s1o s2o	s1o s2o	s1o s2o		s1o s2o	s1o s2o					s2o	s2o
Configuration interaction	CID		s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o s2o	s1o	s1o	s1o	s1o	s1o			s2o	s2o
	CISD		s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o s2o	s1o	s1o	s1o	s1o	s1o			s2o	s2o
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o	s1o	s1o	s2o	s2o
	QCISD(T)		s1o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o			s2o	s2o
	QCISD(T)=FULL					s1o s2o		s1o s2o				s2o			s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o				s2o	s2o
	QCISD(TQ)		s1o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o	s1o	s1o	s1o s2o	s1o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o				s2o	s2o
	QCISD(TQ)=FULL					s1o s2o		s1o s2o				s2o			s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o				s2o	s2o
Coupled Cluster	CCD		s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o	s1o			s2o	s2o
	CCSD		s1o	s1o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o			s2o	s2o
	CCSD=FULL		s1o	s1o	s1o	s1o s2o	s1o	s1o	s1o	s1o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o				s2o	s2o
	CCSD(T)		s1o	s1o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o		s1o	s2o	s2o
	CCSD(T)=FULL		s1o	s1o	s1o	s1o s2o	s1o	s1o	s1o	s1o	s1o	s1o s2o	s1o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o	s1o s2o			s1o	s2o	s2o
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	s1o s2o	s1o	s1o s2o	s1o	s1o s2o	s1o s2o			s1o s2o
	ROHF									s2o
density functional	LSDA	s1o		s1o		s1o	s1o
	BLYP	s1o		s1o		s1o	s1o			s2o
	B1B95	s1o		s1o		s1o	s1o			s2o
	B3LYP	s1o s2o	s1o	s1o s2o	s1o	s1o s2o	s1o s2o			s1o s2o
	B3LYPultrafine	s1o		s1o		s1o	s1o			s2o
	B3PW91	s1o		s1o		s1o	s1o			s2o
	mPW1PW91	s1o		s1o		s1o	s1o			s2o
	M06-2X	s1o		s1o		s1o	s1o			s2o
	PBEPBE	s1o		s1o		s1o	s1o			s1o s2o
	PBEPBEultrafine	s1o		s1o		s1o	s1o			s2o
	PBE1PBE	s1o		s1o		s1o	s1o			s2o
	HSEh1PBE	s1o		s1o		s1o	s1o			s2o
	TPSSh									s2o
	wB97X-D	s2o		s2o		s2o	s2o			s2o
	B97D3									s2o
Moller Plesset perturbation	MP2	s1o s2o		s1o s2o		s1o s2o	s1o s2o			s1o s2o
	MP2=FULL	s1o		s1o		s1o	s1o			s2o
	ROMP2	s1o		s1o		s1o	s1o			s2o
	MP3	s1o		s1o		s1o	s1o			s2o
	MP3=FULL									s2o
	MP4	s1o		s1o		s1o	s1o			s2o
	MP4=FULL	s1o		s1o		s1o	s1o			s2o
	B2PLYP	s1o		s1o		s1o	s1o			s2o
	B2PLYP=FULL									s2o
	B2PLYP=FULLultrafine									s2o
Configuration interaction	CID	s1o		s1o		s1o	s1o			s2o
	CISD	s1o		s1o		s1o	s1o			s2o
Quadratic configuration interaction	QCISD	s1o		s1o		s1o	s1o			s2o
	QCISD(T)	s1o		s1o		s1o	s1o			s2o
	QCISD(T)=FULL									s2o
	QCISD(TQ)	s1o		s1o		s1o	s1o			s2o
	QCISD(TQ)=FULL									s2o
Coupled Cluster	CCD	s1o		s1o		s1o	s1o			s2o
	CCSD	s1o		s1o		s1o	s1o			s2o
	CCSD=FULL	s1o		s1o		s1o	s1o			s2o
	CCSD(T)	s1o		s1o		s1o	s1o			s2o
	CCSD(T)=FULL	s1o		s1o		s1o	s1o			s2o

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Single point energy calculations (select basis sets)

		6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2FC// HF/6-31G*	s1e	s1e	s1e	s1e	s1e	s1e
	MP2FC// B3LYP/6-31G*	s1e	s1e	s1e	s1e	s1e	s1e
	MP2FC// MP2FC/6-31G*	s1e	s1e	s1e	s1e	s1e	s1e
	MP4// HF/6-31G*	s1e		s1e	s1e	s1e	s1e
	MP4// B3LYP/6-31G*	s1e	s1e	s1e	s1e	s1e	s1e
	MP4// MP2/6-31G*	s1e	s1e	s1e	s1e	s1e	s1e
Coupled Cluster	CCSD// HF/6-31G*	s1e	s1e		s1e	s1e
	CCSD(T)// HF/6-31G*	s1e	s1e	s1e	s1e	s1e	s1e
	CCSD// B3LYP/6-31G*	s1e	s1e		s1e	s1e
	CCSD(T)// B3LYP/6-31G*	s1e		s1e	s1e	s1e
	CCSD(T)//B3LYP/6-31G(2df,p)			s1e			s1e
	CCSD// MP2FC/6-31G*	s1e	s1e		s1e	s1e
	CCSD(T)// MP2FC/6-31G*	s1e	s1e		s1e	s1e

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.