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
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IX	Feedback
X	Older CCCBDB versions
XII	Geometries
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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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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for BrF (Bromine monofluoride)

Experimental Ionization Energy is 11.86 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.

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Ionization Energies in eV

Methods with predefined basis sets

semi-empirical	PM3
composite	G2	11.881
	G3B3	11.928
	G4	11.897
	CBS-Q	11.950

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Ionization Energies in eV

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	8.627	10.460	10.970		11.084	11.084	11.218	11.200	11.200	10.897		11.158	11.234	10.980	11.202	10.998	10.991
density functional	LSDA	9.175	4.557	11.785	12.358	12.077	12.077	12.379	12.324	12.324	12.036			12.207	12.245	12.392
	BLYP	8.428	10.910	10.950		11.269	11.269	11.622			11.223			11.391	11.464
	B1B95	9.148		11.366	11.961	11.426	11.589	11.827	11.774	11.774	11.499			11.724	11.524	11.701	11.566
	B3LYP	9.059	11.419	11.414	12.007	11.668	11.668	11.948	11.893	11.893	11.584		11.928	11.802	11.782	11.954	11.840
	B3LYPultrafine					11.667											11.839
	B3PW91	9.172	11.510	11.487	12.059	11.695	11.695	11.925	11.886	11.886	11.597			11.837	11.756
	mPW1PW91	14.602	11.539	11.502	12.079	11.696	11.696	11.923	11.885	11.885	11.587			11.839	11.745
	M06-2X			11.612		11.815						11.879
	PBEPBE	8.606	11.082	11.105	11.666	11.384	11.384	11.692	11.611	11.611	11.323			11.512	11.524
	PBE1PBE					11.652
	HSEh1PBE		11.475			11.642		11.878							11.700
	TPSSh					11.571		11.812			11.478				11.657
	wB97X-D			11.514		11.690		11.912		11.857			11.865	78.247	11.712		11.751
	B97D3		11.133			11.403		11.684		11.627		11.612	11.667		11.528		11.589	11.587
		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		11.172	11.299	11.881	11.534	11.534	11.762	11.624	11.624	11.536		11.717	11.656		11.813
	MP2=FULL		11.169	11.297	11.869	11.541	11.541	11.767	11.662	11.662	11.542			11.654
	MP3					11.599
	MP3=FULL					11.594		11.782
	MP4		11.139			11.471				11.550					11.694
	B2PLYP					11.562									11.693
	B2PLYP=FULLultrafine					11.564								11.686	11.689		11.763
Configuration interaction	CID		11.214	11.279	11.865	11.488			11.560
	CISD		11.069	11.202	11.662	11.435			11.514
		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		10.863	11.099	11.417	11.413	11.413	11.635	11.490	11.490	11.471				11.641
	QCISD(T)					11.432								11.503	11.655	11.713	11.769
Coupled Cluster	CCD		11.236	11.334	11.903	11.570	11.570	11.766	11.641	11.641	11.591			11.673	11.758	11.810	11.843
	CCSD					11.480
	CCSD(T)													11.531	11.674	11.729	11.786
	CCSD(T)=FULL					11.446
		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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Ionization Energies in eV

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									10.998
density functional	B3LYP	12.260		12.263		12.250	12.268			11.818
	PBEPBE									11.565
Moller Plesset perturbation	MP2	12.236		12.205		12.154	12.165			11.781

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.