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

Calculated Electron Affininty for C₆H₅ (phenyl)

Experimental Electron Affinity is 1.097 ± 0.004 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	PM3
composite	CBS-Q	1.207

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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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	-4.201	-1.371	-1.371	-1.392	-1.227	-1.230	-0.590	-0.874	-0.880	-1.190			-0.925	-0.752			-0.572
density functional	LSDA	-2.337	0.790	0.790	0.823	0.946	0.953	1.680	1.367	1.363	1.019			1.245	1.481	1.723
	BLYP	-2.768	0.052	0.052	0.087	0.184	0.189	0.996	0.607	0.603	0.259			0.493	0.735
	B1B95	-2.816	0.079	0.079	0.056	0.263	-0.007	0.832	0.532	0.527	0.256			0.471		0.939
	B3LYP	-2.707	0.192	0.192	0.218	0.323	0.326	1.058	0.717	0.712	0.386		0.928	0.618	0.835	1.095	1.056
	B3LYPultrafine					0.323									0.835		1.056
	B3PW91	-2.748	0.243	0.243	0.229	0.339	0.343	0.967	0.694	0.690	0.386			0.609	0.781
	mPW1PW91	-2.824		0.196	0.177	0.339	0.341	0.970	0.690	0.636	0.330			0.609	0.774	0.960
	M06-2X			0.262		0.412						1.051
	PBEPBE		0.207	0.207	0.202	0.305	0.309	1.033	0.687	0.683	0.360			0.591	0.797	1.068
	PBEPBEultrafine					0.305
	PBE1PBE					0.269
	HSEh1PBE		0.153			0.257									0.710
	TPSSh										0.294
	wB97X-D			0.204		0.333		0.998		0.697			0.876	0.998	0.790		0.981
	B97D3		0.191			0.274		0.996		0.653		0.998	0.851		0.760		0.993
		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	-4.039	0.667	0.667	0.871	1.081	1.133	1.922	1.583	1.648	1.441			1.599	1.939
	MP2=FULL		0.669	0.669	0.873	1.063	1.114	1.903	1.571	1.635				1.588
	MP3					0.645
	B2PLYP=FULLultrafine					0.183								0.537	0.798
		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		-0.321				0.118
Coupled Cluster	CCD					0.607
	CCSD(T)					0.078
		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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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	-0.997	-0.817	-0.925	-0.726	-0.994	-0.992			-0.665
density functional	B3LYP	0.607	0.692	0.747	0.832	0.596	0.596			0.926
	PBEPBE									0.882
Moller Plesset perturbation	MP2	1.437	1.626			1.443	1.456			2.040

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.