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 FO⁺ (fluorine monoxide 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	PM3	ov
composite	G1	e
	G2MP2	e
	G2	e
	G3	e
	G3B3	e
	G3MP2	e
	G4	e
	CBS-Q	e

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Methods with standard basis sets

		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF			ov						ov					ov	ov
density functional	BLYP			ov											ov
	B1B95														ov
	B3LYP									ov					ov
	B3LYPultrafine													ov
	B3PW91														ov
	mPW1PW91														ov
	M06-2X		ov	ov					ov
	PBEPBE														ov
	PBE1PBE			ov
	HSEh1PBE	ov		ov	ov							ov
	TPSSh			ov	ov			ov				ov
	wB97X-D		ov	ov	ov		ov			ov	ov	ov		ov
	B97D3	ov		ov	ov		ov		ov	ov		ov		ov		ov
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2			ov		ov				ov					ov
	MP2=FULL												ov		ov
	MP3				o
	MP3=FULL			ov	ov
	MP4											ov
	B2PLYP			ov								ov
	B2PLYP=FULLultrafine			ov							ov	ov		ov
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD														ov
	QCISD(T)														ov
Coupled Cluster	CCD														ov
	CCSD(T)														ov
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	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									ov
density functional	B3LYP									ov
	PBEPBE									ov
Moller Plesset perturbation	MP2									ov

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Single point energy calculations (select basis sets)

		cc-pVTZ	aug-cc-pVTZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2FC// B3LYP/6-31G*	e
	MP2FC// MP2FC/6-31G*		e
Coupled Cluster	CCSD(T)// B3LYP/6-31G*	e
	CCSD(T)//B3LYP/6-31G(2df,p)	e		e
	CCSD// MP2FC/6-31G*		e
	CCSD(T)// MP2FC/6-31G*		e

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.