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
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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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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Br₂ (Bromine diatomic)

Experimental Electron Affinity is 2.42 eV
Please note! These calculated electron affinity 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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Electron Affinities in eV

Methods with predefined basis sets

semi-empirical	AM1
	PM3
	PM6
composite	G2	2.478
	G3	2.619
	G3B3	2.597
	G3MP2	2.623
	G4	2.582
	CBS-Q	2.292

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Electron Affinities 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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	-2.689	2.275	1.528	2.852	2.069	2.069	2.456	2.453	2.453	1.946	2.348	2.437	2.288	2.277	2.302	2.625	2.345	2.322	2.617	2.343
density functional	LSDA	-1.882	16.290	1.974	3.237	2.551	2.551	3.092	3.108	3.108	2.434			2.754	2.959		3.229
	BLYP	-2.331	2.129	1.566	2.669	2.167	2.167	2.794	2.732	2.730	2.083	2.758	2.778	2.353	2.633		2.919	2.760		2.917	2.758
	B1B95	-2.098	14.659	1.632	2.867	2.381	2.170	2.639	2.634	2.634	2.059	2.554	2.652	2.392	2.589		2.911	2.674		2.787	2.555
	B3LYP	-2.066	2.438	1.817	2.982	2.396	2.396	2.935	2.912	2.910	2.297	2.881	2.940	2.591	2.785	2.825	3.069	2.883	2.864	3.067	2.881
	B3LYPultrafine		2.437			2.396	2.396	2.935	2.912		2.297	2.881	2.941	2.592	2.785		3.070	2.883		3.067	2.881
	B3PW91	-1.993	2.534	1.846	3.048	2.378	2.378	2.819	2.826	2.824	2.271	2.746	2.842	2.596	2.678		2.969	2.749		2.964	2.748
	mPW1PW91	-10.723	2.533	1.826	3.049	2.351	2.351	2.800	2.789	2.787	2.240	2.712	2.805	2.573	2.637		2.950	2.715		2.945	2.714
	M06-2X	-2.133	2.522	1.786	3.131	2.332	2.332	2.776	2.829	2.829	2.189	2.709	2.795	2.577	2.619		2.933	2.690		2.926	2.688
	PBEPBE	-2.229	2.282	1.625	2.804	2.182	2.182	2.734	2.693	2.690	2.090	2.674	2.727	2.394	2.566		2.870	2.678		2.866	2.677
	PBEPBEultrafine		2.282			2.182	2.182	2.734	2.693		2.090	2.674	2.727	2.395	2.566		2.870	2.678		2.866	2.677
	PBE1PBE	-2.097	1.770	1.770	3.011	2.300	2.300	2.754	2.749	2.749	2.190	2.673	2.764	2.523	2.595		2.903	2.677		2.898	2.676
	HSEh1PBE	-2.083	2.476	1.770	3.001	2.311	2.311	2.771	2.772	2.772	2.203	2.695	2.791	2.531	2.620		2.922	2.701		2.917	2.699
	TPSSh	-2.075	2.495	1.820	2.972	2.319	2.320	2.767	2.772	2.772	2.216	2.701	2.790	2.546	2.630	2.654	2.917	2.710	2.692	2.912	2.709
	wB97X-D	-2.096	2.569	1.819	3.094	2.359	2.359	2.804	2.783	2.783	2.246	2.700	2.797	2.568	2.631	2.651	2.957	2.702	2.677	2.952	2.698
	B97D3	-1.857	2.389	1.799	2.889	2.338	2.338	2.877	2.854	2.854	2.244	2.839	2.895	2.537	2.752	2.786	3.017	2.848	2.830	3.014	2.846
		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	-3.145	1.829	1.428	2.432	2.049	2.049	2.523	2.322	2.322	1.998	2.463	2.391	2.151	2.319	2.421	2.754	2.504	2.493	2.758	2.500
	MP2=FULL	-3.146	1.824	1.415	2.417	2.020	2.020	2.494	2.322	2.322	1.968	2.439	2.358	2.142	2.268	2.383	2.747	2.426	2.447	2.749	2.409
	MP3					2.045		2.045				2.498	2.383	2.139	2.356					2.764	2.526
	MP3=FULL		1.753	1.401	2.353	2.016	2.016	2.491	2.309	2.309	2.008	2.470	2.353	2.130	2.308		2.755	2.459		2.754	2.441
	MP4		1.709			1.972				2.260		2.471	2.321	2.061	2.308		2.723	2.511		2.728	2.507
	MP4=FULL		1.705			1.939				2.254				2.051	2.261		2.717			2.720	2.424
	B2PLYP		2.185	1.628	2.754	2.218	2.218	2.730	2.645	2.645	2.139	2.674	2.682	2.381	2.555		2.899	2.687		2.900	2.685
	B2PLYP=FULL		2.184	1.624	2.749	2.209	2.209	2.721	2.645	2.645	2.131	2.667	2.673	2.378	2.540		2.897	2.663		2.897	2.657
	B2PLYP=FULLultrafine		2.184	1.624	2.749	2.209	2.209	2.721	2.645	2.645	2.131	2.667	2.673	2.378	2.540		2.897	2.663		2.897	2.657
Configuration interaction	CID		1.767	1.435	2.377	2.045			2.331			2.422		2.167	2.310					2.705	2.430
	CISD		1.752	1.427	2.362	2.037			2.325			2.420		2.159	2.307					2.701	2.427
		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		1.706	1.392	2.320	2.025	2.025	2.508	2.302	2.302	2.021	2.486	2.367	2.118	2.347		2.752	2.516		2.754	2.511
	QCISD(T)					1.963			2.251			2.478	2.314	2.050	2.311		2.725	2.516		2.731	2.512
	QCISD(T)=FULL					1.932		2.436				2.451		2.041	2.265	2.422	2.719	2.446	2.492	2.722	2.430
Coupled Cluster	CCD		1.724	1.404	2.338	2.037	2.037	2.508	2.311	2.311	2.026	2.483	2.377	2.130	2.352		2.750	2.516		2.750	2.511
	CCSD					2.027	2.027	2.506	2.303	2.303	2.023	2.487	2.368	2.120	2.349	2.465	2.749	2.516	2.528	2.750	2.511
	CCSD=FULL					1.999					2.000	2.467	2.342	2.112	2.303	2.433	2.743	2.445	2.489	2.742	2.427
	CCSD(T)					1.964	1.964	2.465	2.252	2.252	1.995	2.478	2.315	2.050	2.312	2.455	2.723	2.515	2.530	2.729	2.512
	CCSD(T)=FULL					1.933						2.450	2.286	2.042	2.266	2.422	2.717	2.444	2.491	2.720	2.428
		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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Electron Affinities 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	3.134		3.134		3.004	3.197	2.237		2.287
	ROHF							2.057
density functional	LSDA							2.866
	BLYP							2.516		2.639
	B1B95							2.400		2.481
	B3LYP	3.402		3.402		3.244	3.555	2.691		2.790
	B3LYPultrafine							2.691		2.790
	B3PW91							2.609		2.682
	mPW1PW91							2.571		2.643
	M06-2X							2.547		2.610
	PBEPBE							2.468		2.572
	PBEPBEultrafine							2.468		2.572
	PBE1PBE							2.523		2.601
	HSEh1PBE							2.548		2.628
	TPSSh							2.556		2.635
	wB97X-D	3.394		3.394		3.334	3.499	2.564		2.634
	B97D3							2.654		2.753
Moller Plesset perturbation	MP2	2.796		2.796		2.508	2.862	2.264		2.354
	MP2=FULL							2.231		2.303
	MP3							2.303		2.389
	MP3=FULL							2.272		2.344
	MP4							2.252		2.344
	MP4=FULL							2.221		2.299
	B2PLYP							2.477		2.574
	B2PLYP=FULL							2.467		2.559
	B2PLYP=FULLultrafine							2.467		2.559
Configuration interaction	CID							2.267		2.328
	CISD							2.264		2.326
Quadratic configuration interaction	QCISD							2.296		2.378
	QCISD(T)							2.255		2.347
	QCISD(T)=FULL							2.226		2.304
Coupled Cluster	CCD							2.302		2.382
	CCSD							2.298		2.380
	CCSD=FULL							2.268		2.337
	CCSD(T)							2.256		2.348
	CCSD(T)=FULL							2.226		2.304

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.