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

Calculated Electron Affininty for B (Boron atom)

Experimental Electron Affinity is 0.279743 ± 0.000044 eV

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Electron Affinities in eV

Methods with predefined basis sets

semi-empirical	PM3
	PM6
composite	G1	0.193
	G2MP2	0.102
	G2	0.191
	G3	0.205
	G3B3	0.207
	G3MP2	0.082
	G4	0.246
	CBS-Q	0.166

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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	-7.928	-1.252	-1.252	-1.545	-1.778	-1.562	-0.331	-0.825	-0.825	-1.517		-0.467	-0.837	-0.600	-4.058	-0.300	-0.305	-0.305	-0.305
density functional	LSDA	-6.807	-0.181	-0.181	-0.490	-0.516	-0.516	1.080	0.366	0.366	-0.441			0.288	0.650	0.808	1.114	1.126	1.134
	BLYP	-7.469	-0.963	-0.963	-1.269	-1.275	-1.275	0.371	-0.436	-0.436	-1.218			-0.495	-0.132
	B1B95	-7.386	-0.884	-0.884	-1.170	-1.177	-1.177	0.274	-0.407	-0.407	-1.128			-0.438	-0.150	0.009	0.310	0.313	0.326
	B3LYP	-7.264	-0.771	-0.771	-1.076	2.272	-1.082	0.415	-0.278	-0.278	-1.030		0.168	-0.325	-0.002	0.152	0.451	0.458	0.465
	B3LYPultrafine					-1.082												0.458
	B3PW91	-7.170	-0.586	-0.586	-0.896	-0.905	-0.905	0.467	-0.132	-0.132	-0.859			-0.171	0.116
	mPW1PW91	-7.192	-0.590	-0.602	-0.911	-0.908	-0.908	0.443	-0.147	-0.160	-0.877			-0.180	0.098
	M06-2X			-0.946
	PBEPBE	-7.307	-0.672	-0.672	-0.976	-0.987	-0.987	0.548	-0.186	-0.186	-0.936			-0.229	0.097
	PBE1PBE					-0.948
	TPSSh					-1.001		0.356			-0.953				0.020
	wB97X-D			-0.704		-1.017		0.312		-0.269			0.128	0.312	-0.039			0.346
	B97D3		-0.819			-1.121		0.274		-0.347		0.292	0.104		-0.101			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
Moller Plesset perturbation	MP2	-8.194	-1.316	-1.316	-1.605	-1.441	-1.441	-0.053	-0.576	-0.576	-1.169		-0.217	-0.574	-0.187	-0.007	0.144	0.208	0.225
	MP2=FULL	-8.200	-1.318	-1.318	-1.608	-1.436	-1.436	-0.050	-0.573	-0.573	-1.164			-0.572	-0.181	-0.001	0.144	0.212	0.229
	MP3					-1.479		-1.597
	MP3=FULL					-1.472		-0.045
	MP4		-1.443			-1.514				-0.605					-0.161			0.279
	B2PLYP														-0.165
Configuration interaction	CID		-1.488	-1.488	-1.782	-1.568			-0.669
	CISD		-1.490	-1.490	-1.784	-1.567			-0.670
		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		-1.486	-1.486	-1.780	-1.559	-1.559	-0.106	-0.658	-0.658	-1.232
	QCISD(T)					-1.554
Coupled Cluster	CCD		-1.485	-1.485	-1.778	-1.561	-1.561	-0.121	-0.658	-0.658	-1.231
	CCSD					-1.559
	CCSD(T)					-1.555								-0.637	-0.205	-0.015	0.171	0.234	0.243
	CCSD(T)=FULL					-1.547								-0.634	-0.196	-0.005	0.172	0.239	0.250
		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	-0.657	-0.689	-0.561	-0.579	-0.558	-0.551			-0.462
density functional	B3LYP	-0.186	-0.211	-0.089	-0.095	-0.007	-0.016			0.169
	PBEPBE									0.266
Moller Plesset perturbation	MP2	-0.667	-0.586	-0.531	-0.444	-0.514	-0.503			-0.032

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.