National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
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III	Calculated data
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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 Be (Beryllium atom)

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Electron Affinities in eV

Methods with predefined basis sets

semi-empirical	PM3
	PM6
composite	G1	-0.452
	G2MP2	-0.528
	G2	-0.476
	G3	-0.463
	G3B3	-0.461
	G3MP2	-0.556
	G4	-0.089
	CBS-Q	-0.519

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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-pVTZ
hartree fock	HF	-6.016	-1.761	-1.761	-2.019	-2.112	-1.976	-0.708	-1.199	-1.199	-1.922		-1.038	-1.288	-1.051	-0.950	-0.543	-0.541	-0.504	-0.237
density functional	LSDA	-4.929	-0.783	-0.783	-1.063	-1.053	-1.053	0.229	-0.264	-0.264	-1.031			-0.384	-0.122	-0.023	0.347	0.346	0.369
	BLYP	-5.397	-1.380	-1.380	-1.656	-1.641	-1.641	-0.306	-0.869	-0.869	-1.608			-0.977	-0.715
	B1B95	-5.489	-1.423	-1.423	-1.665	-1.650	-1.650	-0.398	-0.925	-0.925	-1.640			-1.018	-0.797	-0.684	-0.250	-0.246	-0.212
	B3LYP	-5.253	-1.232	-1.232	-1.504	-1.488	-1.488	-0.232	-0.736	-0.736	-1.458		-0.584	-0.834	-0.593	-0.492	-0.092	-0.095	-0.066
	B3LYPultrafine					-1.488												-0.096
	B3PW91	-5.242	-1.102	-1.102	-1.376	-1.355	-1.355	-0.195	-0.632	-0.632	-1.329			-0.721	-0.504
	mPW1PW91	-5.273	-1.112	-1.122	-1.395	-1.362	-1.362	-0.207	-0.641	-0.652	-1.345			-0.739	-0.523
	M06-2X			-1.504
	PBEPBE	-5.325	-1.160	-1.160	-1.436	-1.417	-1.417	-0.170	-0.668	-0.668	-1.385			-0.766	-0.527
	PBE1PBE					-1.402
	TPSSh					-1.298		-0.228			-1.263				-0.485
	wB97X-D			-1.245		-1.485		-0.359		-0.764			-0.560	-0.359	-0.634			-0.258
	B97D3		-1.307			-1.548		-0.336		-0.813		-0.332	-0.578		-0.652			-0.182
		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	-6.254	-1.887	-1.887	-2.152	-1.964	-1.964	-0.661	-1.116	-1.116	-1.751		-1.133	-1.201	-0.899	-0.789	-0.421	-0.397	-0.376
	MP2=FULL	-6.258	-1.890	-1.890	-2.155	-1.959	-1.959	-0.660	-1.115	-1.115	-1.747			-1.201	-0.896	-0.785	-0.421	-0.396	-0.375
	MP3					-1.994		-2.044
	MP3=FULL					-1.986		-0.669
	MP4		-2.015			-2.016				-1.114					-0.873			-0.358
	B2PLYP														-0.781
Configuration interaction	CID		-2.043	-2.043	-2.318	-2.065			-1.177
	CISD		-2.046	-2.046	-2.322	-2.059			-1.169
		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		-2.046	-2.046	-2.322	-2.059	-2.059	-0.723	-1.168	-1.166	-1.771
	QCISD(T)					-2.041
Coupled Cluster	CCD		-2.043	-2.043	-2.318	-2.065	-2.065	-0.729	-1.177	-1.175	-1.784
	CCSD					-2.059
	CCSD(T)					-2.042								-1.227	-0.908	-0.802	-0.395	-0.369	-0.347
	CCSD(T)=FULL													-1.225	-0.900	-0.791	-0.395	-0.367	-0.343
		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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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	-1.153	-1.118	-1.037	-0.999	-1.170	-1.155			-1.147
density functional	B3LYP	-0.702	-0.688	-0.592	-0.576	-0.690	-0.700			-0.725
	PBEPBE									-0.667
Moller Plesset perturbation	MP2	-1.257	-1.061	-1.132	-0.937	-1.258	0.890			-1.042

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.