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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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for aFBrF

Species with coordinate aFBrF

Species	Name
BrF3	Bromine trifluoride
BrF5	bromine pentafluoride

The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.

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rms differences (calculated - experiment) in degrees

Methods with predefined basis sets

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rms differences (calculated - experiment) in degrees

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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF		2.410	1.210	2.310	0.910	0.910	0.58	0.810	0.810	1.110	1.010	0.810	0.710	1.010	0.810	1.42	1.010
density functional	LSDA	4.410	0.910	0.810	1.010	0.310	0.310	1.010	0.510	0.510	0.310			0.610	0.210	0.410
	BLYP		1.710	1.610	0.810	0.710	1.110	2.010	1.510	1.510	0.610			2.32	1.92	1.410
	B1B95	9.42		0.410	2.210	0.410	0.310	0.210	0.110	0.110	0.710			0.110	0.310	0.210	0.110
	B3LYP	9.52	1.110	0.210	1.710	0.110	0.110	0.710	0.310	0.310	0.310		0.310	0.310	0.110	0.310	0.210
	B3LYPultrafine														0.22		0.310
	B3PW91		1.110	0.210	1.710	0.010	0.010	0.610	0.210	0.210	0.410			0.210	0.010	0.210
	mPW1PW91	4.82	1.610	0.310	2.010	0.210	0.210	0.310	0.010	0.010	0.510			0.010	0.210	0.110
	M06-2X			1.110		0.810
	PBEPBE		1.310	1.210	0.510	0.810	0.810	1.510	1.110	1.110	0.310			1.110	0.810	1.010	1.12
	PBEPBEultrafine					1.12
	PBE1PBE					0.310
	HSEh1PBE		1.610			0.310		0.310							0.710
	TPSSh					0.410		0.210			0.110				0.410
	wB97X-D			0.410		0.410		0.810		0.610			0.610	0.810	0.410		0.210
	B97D3		0.510			1.110		1.310		1.110		1.210	1.510		1.410		1.010
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2		2.110	0.610	2.310	0.210	0.410	0.310	0.610	0.110	0.710		0.210	0.210	0.510	0.110	0.210
	MP2=FULL		2.110	0.610	2.310	0.410	0.310	0.410	0.110	0.110	0.92			0.210	0.510	0.12
	MP3					1.42		0.710
	MP3=FULL					0.710		0.410
	MP4		1.910			0.210									0.22
	B2PLYP					0.210									0.410
Configuration interaction	CID		2.510	1.110	2.510	0.810			1.02	1.02
	CISD		2.410	1.010	2.410	0.710			0.92	0.92
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		2.310	0.810	2.310	0.510	0.510	0.110	0.72	0.72	1.22			0.28
	QCISD(T)					0.510
Coupled Cluster	CCD		2.610	1.010	2.710	0.310	0.710	0.210	1.02	1.02	1.42			0.48
	CCSD					0.610
	CCSD(T)					0.510
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ

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rms differences (calculated - experiment) in degrees

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	1.610		1.610		1.910	1.510			1.410
density functional	B1B95	0.310
	B3LYP	0.110		0.210		0.610	0.010			0.610
	PBEPBE									0.910
Moller Plesset perturbation	MP2	0.510		0.610		1.210	0.610			0.110

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.