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 BH₃⁺ (boron trihydride 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	c1o c3o
	PM3	c1o
composite	G1	c2e c3e
	G2MP2	c2e c3e
	G2	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-pVTZ
hartree fock	HF	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c2ov c3ov	c1ov c2ov c3ov
	ROHF	c1o c2o	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov	c2ov c3ov	c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov
density functional	LSDA	c1o c2o	c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov	c1o c2ov		c2ov	c1o c2ov	c1o c2ov	c2ov	c1o c2ov	c1dnf c2ov	c2ov
	BLYP	c1o c2o c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1ov c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c2ov c3o	c2ov c3o
	B1B95	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2o c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov	c1o c2ov c3o	c1o c2ov c3o	c2ov
	B3LYP	c1o c2o c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o
	B3LYPultrafine		c2ov c3o			c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c1o c2ov c3o
	B3PW91	c1o c2o c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c2ov c3o	c2ov c3o
	mPW1PW91	c1o c2o c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c2ov c3o	c2ov c3o
	M06-2X	c2o c3o	c2o c3o	c1o c2o c3o	c2o c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	PBEPBE	c1o c2o c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov	c2ov c3o	c2ov c3o	c2ov
	PBEPBEultrafine		c2ov c3o			c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	PBE1PBE	c2o c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	HSEh1PBE	c2o c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	TPSSh	c2o c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o
	wB97X-D	c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o
	B97D3	c2o c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c1o c2ov c3o	c1ov c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c1ov c2ov 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-pVTZ
Moller Plesset perturbation	MP2	c1o c2o c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1ov c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1ov c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c2ov c3o	c1o c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o
	MP2=FULL	c1o c2o c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c2ov c3o	c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1ov c2ov c3o	c2ov c3o
	ROMP2	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c2ov c3o	c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov	c1o c2ov c3ov	c1o c2ov	c1o c2ov
	MP3					c1o c2ov c3o		c1o c2ov c3o				c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o
	MP3=FULL		c2ov c3ov	c2ov c3ov	c2ov c3ov	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	MP4		c1o c2ov c3ov			c1o c2ov c3o				c1o c2ov c3o		c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	MP4=FULL		c2ov c3ov			c2ov c3o				c2ov c3o		c2ov c3o		c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	B2PLYP	c2o c3o	c2ov c3ov	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	B2PLYP=FULL	c2o c3o	c2ov c3ov	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o		c2ov c3o	c2ov c3o
	B2PLYP=FULLultrafine	c2o c3o	c2ov c3ov	c2ov c3ov	c2ov c3o	c1ov c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c2ov c3o	c1o c2ov c3o
Configuration interaction	CID		c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o			c1o c2ov c3ov			c2ov c3o		c2ov c3o	c2ov c3o
	CISD		c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o			c1o c2ov c3o			c2ov c3o		c2ov c3o	c2ov 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-pVTZ
Quadratic configuration interaction	QCISD		c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c2ov c3o	c2ov c3o
	QCISD(T)					c1o c2ov c3o			c2ov c3o			c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c1o c2ov c3o	c1o c2ov c3o
	QCISD(T)=FULL					c2ov c3o		c2ov c3o				c2ov c3o		c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o
	QCISD(TQ)					c2ov c3o		c2ov c3o				c2ov c3o		c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c3o
	QCISD(TQ)=FULL					c2ov c3o		c2ov c3o				c2ov c3o		c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c3o
Coupled Cluster	CCD		c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3ov	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o		c1o c2ov c3o	c1o c2ov c3o
	CCSD					c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov
	CCSD=FULL					c2ov c3o					c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov
	CCSD(T)					c1o c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c2ov c3o
	CCSD(T)=FULL					c1o c2o c3o						c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov c3o	c2ov 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-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	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov	c1o c2o c3ov			c1ov c2ov c3ov
	ROHF									c2ov c3ov
density functional	BLYP									c2ov c3o
	B1B95									c2ov c3o
	B3LYP	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o	c1o c2ov c3o			c1o c2ov c3o
	B3LYPultrafine									c2ov c3o
	B3PW91									c2ov c3o
	mPW1PW91									c2ov c3o
	M06-2X									c2ov c3o
	PBEPBE									c1o c2ov c3o
	PBEPBEultrafine									c2ov c3o
	PBE1PBE									c2ov c3o
	HSEh1PBE									c2ov c3o
	TPSSh									c2ov c3o
	wB97X-D	c2ov c3o	c2ov c3o	c2ov c3ov	c2ov c3o	c2ov c3o	c2ov c3o			c2ov c3o
	B97D3									c2ov c3o
Moller Plesset perturbation	MP2	c1o c2o c3ov	c1o c2ov c3ov	c1o c2o c3ov	c1o c2ov c3ov	c1o c2o c3ov	c1o c2o c3ov			c1ov c2ov c3o
	MP2=FULL									c2ov c3o
	ROMP2									c2ov c3o
	MP3									c2ov c3o
	MP3=FULL									c2ov c3o
	MP4									c2ov c3o
	MP4=FULL									c2ov c3o
	B2PLYP									c2ov c3o
	B2PLYP=FULL									c2ov c3o
	B2PLYP=FULLultrafine									c2ov c3o
Configuration interaction	CID									c2ov c3o
	CISD									c2ov c3o
Quadratic configuration interaction	QCISD									c2ov c3o
	QCISD(T)									c2ov c3o
	QCISD(T)=FULL									c2ov c3o
	QCISD(TQ)									c2ov c3o
	QCISD(TQ)=FULL									c2ov c3o
Coupled Cluster	CCD									c2ov c3o
	CCSD									c2ov c3o
	CCSD=FULL									c2ov c3o
	CCSD(T)									c2ov c3o
	CCSD(T)=FULL									c2ov c3o

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Single point energy calculations (select basis sets)

		cc-pVTZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2FC// B3LYP/6-31G*	c1e
	MP2FC// MP2FC/6-31G*		c2e
Coupled Cluster	CCSD(T)// B3LYP/6-31G*	c1e
	CCSD// MP2FC/6-31G*		c2e
	CCSD(T)// MP2FC/6-31G*		c2e

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.