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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III.F.2.

Completed calculations for BF₃⁺ (boron trifluoride cation)

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

semi-empirical	AM1	c3ov
	PM3	c1o c2o c3ov
composite	G1	c1e c2e c3e
	G2MP2	c1e c2e c3e
	G2	c1e c2e c3e
	G3	c1e c2e c3e
	G3B3	c1e c2e c3e
	G3MP2	c1e
	G4	c1e c2e c3e
	CBS-Q	c1e c2e c3e

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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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c3ov	c3ov	c1ov c2ov c3ov
	ROHF		c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c3ov	c3ov	c3ov
density functional	LSDA	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov
	BLYP	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c3ov	c3ov		c3ov	c3ov
	B1B95	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	B3LYP	c2ov c3o	c2ov c3ov	c2ov c3ov	c2ov c3o	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3o	c2ov c3ov	c3ov	c3o	c3ov
	B3LYPultrafine		c3ov			c2ov c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3o	c1ov c2ov c3ov		c3o	c3ov
	B3PW91	c2ov c3o	c2ov c3ov	c2ov c3ov	c2ov c3o	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3o	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3o		c3o	c3o		c3o	c3ov
	mPW1PW91	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o		c3o	c3o
	M06-2X	c2ov c3ov	c2ov c3ov	c1o c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c1o c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	PBEPBE	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	PBEPBEultrafine		c3ov			c2ov c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	PBE1PBE	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3ov	c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o		c3o	c3o
	HSEh1PBE	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3o	c2ov c3o	c2o c3o	c2ov c3o	c2ov c3o	c2ov c3o	c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o		c3o	c3o
	TPSSh	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c2ov c3ov	c3ov	c1ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c3ov	c3ov	c3ov
	wB97X-D	c3ov	c3o	c1o c2ov c3o	c3ov	c1o c2ov c3o	c3o	c1o c2ov c3o	c3o	c1o c2ov c3o	c3o	c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c3o	c3o	c1o c2ov c3o	c3o	c3o	c3o
	B97D3	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c1ov c2ov c3ov	c3ov	c1ov c2ov c3ov	c3ov	c1ov c2ov c3ov	c1ov c2ov c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c1ov c3ov
		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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c1ov c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c3ov	c3ov	c3ov
	MP2=FULL	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c3ov	c3ov	c3ov
	ROMP2	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov			c3ov	c3ov
	MP3					c2ov c3ov		c1o c2ov c3ov				c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov					c3ov	c3ov
	MP3=FULL		c3ov	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c3ov	c3ov		c3ov	c3ov
	MP4		c2ov c3o			c2ov c3o				c2ov c3o		c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o		c3o	c3o
	MP4=FULL		c2ov c3ov			c2ov c3ov				c2ov c3ov		c3ov		c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	B2PLYP	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3o
	B2PLYP=FULL	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	B2PLYP=FULLultrafine	c3ov	c3ov	c3ov	c3ov	c1ov c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c1ov c3ov	c1ov c3ov		c3ov	c1ov c3ov		c3ov	c3ov
Configuration interaction	CID		c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov			c2ov c3ov			c3ov		c3ov	c3ov					c3ov	c3ov
	CISD		c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov			c2ov c3ov			c3ov		c3ov	c3ov					c3ov	c3o
		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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		c2o c3ov	c2o c3ov	c2o c3ov	c2o c3ov	c2o c3ov	c2o c3ov	c2o c3ov	c2o c3ov	c2o c3ov	c3ov	c2o c3ov	c2o c3ov	c2ov c3ov		c2o c3ov	c2ov c3ov		c3ov	c3ov
	QCISD(T)					c2ov c3ov			c3ov			c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	QCISD(T)=FULL					c3ov		c3ov				c3ov		c3ov	c3ov	c3ov	c3ov	c3ov	c3o	c3ov	c3ov
	QCISD(TQ)=FULL																c3o
Coupled Cluster	CCD		c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov		c2ov c3ov	c2ov c3ov		c3ov	c3ov
	CCSD					c2ov c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov		c3ov
	CCSD=FULL					c2ov c3ov					c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov		c3ov	c3o
	CCSD(T)					c2ov c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov	c3ov	c3ov	c3ov
	CCSD(T)=FULL					c1o c2ov c3ov						c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c3ov	c2ov c3ov	c2ov c3ov		c3ov	c3ov
		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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	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	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov	c2ov c3ov			c1ov c2ov c3ov
	ROHF									c3ov
density functional	BLYP									c3ov
	B1B95									c3o
	B3LYP	c2ov c3ov	c2ov c3o	c2ov c3ov	c2ov c3o	c2ov c3ov	c2ov c3ov			c1ov c2ov c3ov
	B3LYPultrafine									c3ov
	mPW1PW91									c3o
	M06-2X									c3ov
	PBEPBE									c1ov c2ov c3ov
	PBEPBEultrafine									c3ov
	PBE1PBE									c3o
	HSEh1PBE									c3o
	TPSSh									c3ov
	wB97X-D	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov			c3o
	B97D3									c3ov
Moller Plesset perturbation	MP2	c2ov c3ov	c2ov c3ov	c2ov	c2ov c3ov	c2ov c3ov	c2ov			c1ov c2ov c3ov
	MP2=FULL									c3ov
	ROMP2									c3ov
	MP3									c3ov
	MP3=FULL									c3ov
	MP4=FULL									c3ov
	B2PLYP									c3o
	B2PLYP=FULL									c3ov
	B2PLYP=FULLultrafine									c3ov
Configuration interaction	CID									c3ov
	CISD									c3ov
Quadratic configuration interaction	QCISD									c3ov
	QCISD(T)									c3ov
	QCISD(T)=FULL									c3ov
Coupled Cluster	CCD									c3ov
	CCSD									c3ov
	CCSD=FULL									c3ov
	CCSD(T)									c3ov
	CCSD(T)=FULL									c3ov

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Single point energy calculations (select basis sets)

		aug-cc-pVTZ
Moller Plesset perturbation	MP2FC// MP2FC/6-31G*	c1e
Coupled Cluster	CCSD// MP2FC/6-31G*	c1e
	CCSD(T)// MP2FC/6-31G*	c1e

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.