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
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 LiO (lithium oxide)

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	G4	-0.483

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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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-4.453	-2.461	-2.461	-2.296	-2.340	-2.340	-2.040	-2.292	-2.630	-2.281		-3.014	-2.622	-2.494	-2.443	-2.409	-2.403	-2.404	-2.494	0.370
	ROHF		-2.763	-2.763	-2.626	-2.625	-2.625	-2.326	-2.538	-2.538				-2.530	-2.373	-2.316	-2.301	-2.277	-2.277
density functional	LSDA	-0.812	1.451	1.451	1.387	1.318	1.318	1.480	1.390	1.390	1.297			1.402	1.398		1.462	1.465		1.398
	BLYP	-1.136	0.668	0.668	0.574	0.066	0.504	1.034	0.866	0.596	0.474			0.613	0.591
	B1B95	8.108	9.901	-0.004	-0.035	-0.104	-0.104		-0.036	-0.036	-0.114			10.112	-0.012
	B3LYP	-1.493	0.464	0.464	0.476	0.410	0.410	0.610	0.444	0.157	0.361		-0.581	0.171	0.193	0.224	0.258	0.261	0.263	0.193
	B3LYPultrafine					0.079												0.261
	B3PW91	-1.575	0.363	0.363	0.380	0.309	0.309	0.486	0.334	0.025	0.252			0.041	0.043
	mPW1PW91	-1.740	0.221	-0.092	-0.125	0.172	0.172	0.356	0.195	-0.134	-0.212			-0.119	-0.110					-0.110
	M06-2X			0.029		-0.395						0.341
	PBEPBE	-1.056	0.725	0.725	0.633	0.554	0.554	0.720	0.634	0.634	0.510			0.651	0.609					0.609
	PBE1PBE					-0.189
	HSEh1PBE		-0.053			-0.171		0.006							-0.084
	TPSSh					0.012		0.181			-0.021				0.072
	wB97X-D			0.133		0.073		0.464		0.258			-0.103	0.464	0.265			0.444
	B97D3		0.094			-0.001		0.383		0.160		0.348	-0.224		0.134			0.354			0.427
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2		1.086	1.086	0.806	0.821	0.825	0.944	0.805	0.532	0.862		-0.570	0.547	0.666	0.785	0.737	0.837		0.666
	MP2=FULL		1.087	0.833	0.493	0.496	0.823	0.929	0.815	0.546	0.575			0.551	0.682	0.808		0.402
	ROMP2		-5.695	-5.695	-5.464	-6.984	-6.984	-6.744	-7.338	-7.338	-7.973			-7.020	-8.232		-7.137
	MP3					-1.178
	MP3=FULL					-1.163		-0.791
	B2PLYP					0.310									0.417
	B2PLYP=FULLultrafine					0.060								0.214	0.244			0.429
Configuration interaction	CID		-0.950	-0.950	-0.966	-1.000			-0.974
	CISD		-0.699	-0.699	-0.724	-0.852			-0.819
Coupled Cluster	CCD		-0.675	-0.675	-0.711	-0.718	-0.718	-0.458	-0.406	-0.691	-0.546			-0.675	-0.463		-0.341	-0.292
	CCSD					-0.220
	CCSD(T)					0.335								0.137	0.162	0.239				0.162
	CCSD(T)=FULL					-36.505										0.262
		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	cc-pV(T+d)Z	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	-2.530	-2.590	-2.375	-2.464	-2.238	-2.229			0.076
density functional	B3LYP	0.051	-0.003	0.097	0.033	0.236	0.238			0.267
	PBEPBE									0.284
Moller Plesset perturbation	MP2	0.584	0.646	0.524	0.570	0.848	0.852			0.111

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.