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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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 CO (Carbon monoxide)

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

composite	G2	-1.630
	G3	-1.574
	G3B3	-1.568
	G3MP2	-1.630
	G4	-1.407
	CBS-Q	-1.593

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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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	-7.758	-3.109	-3.109	-2.453	-4.236	-3.127	-2.066	-2.856	-2.856	-3.168	-2.130	-2.445	-3.018	-2.650	-2.493	-2.008	-1.871	-1.692	-2.650	-3.011	-2.658		-0.631
	ROHF																				-3.131	-2.793
density functional	LSDA	-6.947	-2.397	-2.397	-1.744	-2.156	-2.156	-0.583	-1.710	-1.710	-2.149	-0.659	-1.151	-1.994	-1.433		-0.534	-0.482		-1.433			0.111	0.167
	BLYP	-7.399	-3.009	-3.009	-2.347	-2.758	-2.758	-1.112	-2.326	-2.326	-2.754	-1.190	-1.720	-2.602	-2.024		-1.062	-0.993		-2.024	-2.602	-2.034	-0.301	-0.230
	B1B95	-7.298	-2.923	-2.923	-2.324	-2.734	-2.801	-1.437	-2.453	-2.453	-2.811	-1.438	-1.883	-2.662	-2.139	-1.940	-1.316	-1.248	-1.148	-2.139	-2.592	-2.147	-0.368
	B3LYP	-7.123	-2.732	-2.732	-2.082	-2.548	-2.548	-1.100	-2.158	-2.158	-2.557	-1.179	-1.614	-2.404	-1.890	-1.676	-1.058	-1.007	-0.921	-1.890	-2.403	-1.899	-0.348	-0.276
	B3LYPultrafine		-2.732			-2.548	-2.548	-1.100	-2.158			-1.179	-1.614	-2.404	-1.890		-1.059	-1.008			-2.403	-1.899	-0.348	-0.276
	B3PW91	-7.084	-2.602	-2.602	-2.008	-2.478	-2.478	-1.139	-2.114	-2.114	-2.489	-1.207	-1.636	-2.339	-1.878		-1.089	-1.027		-1.878	-2.336	-1.890	-0.344	-0.269
	mPW1PW91	-7.086	-2.578	-2.601	-2.011	-2.472	-2.472	-1.160	-2.121	-2.143	-2.509	-1.251	-1.669	-2.336	-1.888		-1.135	-1.079		-1.888	-2.354	-1.921	-0.322	-0.311
	M06-2X	-7.348	-2.789	-2.789	-2.197	-2.736	-2.736	-1.429	-2.340	-2.340	-2.744	-1.479	-1.833	-2.604	-2.062		-1.397	-1.314			-2.600	-2.067	-0.609	-0.487
	PBEPBE	-7.344	-2.820	-2.820	-2.210	-2.626	-2.626	-1.059	-2.222	-2.222	-2.623	-1.124	-1.662	-2.470	-1.940	-1.713	-1.000	-0.920	-0.819	-1.940	-2.466	-1.952	-0.236	-0.165
	PBEPBEultrafine		-2.820			-2.626	-2.626	-1.058	-2.222			-1.124	-1.662	-2.470	-1.940		-1.000	-0.920			-2.467	-1.952	-0.236	-0.165
	PBE1PBE	-7.182	-2.655	-2.655	-2.057	-2.542	-2.542	-1.204	-2.189	-2.189	-2.555	-1.271	-1.698	-2.401	-1.944		-1.155	-1.093			-2.397	-1.956	-0.329	-0.322
	HSEh1PBE	-7.181	-2.663	-2.663	-2.060	-2.543	-2.543	-1.193	-2.184	-2.184	-2.555	-1.261	-1.687	-2.404	-1.938		-1.144	-1.079			-2.400	-1.949	-0.371	-0.290
	TPSSh	-7.207	-2.646	-2.646	-2.066	-2.516	-2.516	-1.189	-2.153	-2.153	-2.531	-1.258	-1.677	-2.384	-1.917	-1.732	-1.142	-1.075	-0.978		-2.378	-1.929	-0.393
	wB97X-D	-7.179	-2.690	-2.690	-2.093	-2.574	-2.574	-1.304	-2.224	-2.224	-2.588	-1.386	-1.744	-1.304	-2.004	-1.810	-1.275	-1.263	-1.189		-2.438	-2.014	-0.410	-0.370
	B97D3	-7.235	-2.775	-2.775	-2.206	-2.637	-2.637	-1.229	-2.247	-2.247	-2.636	-1.298	-1.725	-2.495	-1.994	-1.788	-1.175	-1.085	-0.958		-2.489	-2.006	-0.253	-0.169
		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	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-9.226	-3.793	-3.793	-3.051	-3.258	-3.258	-1.869	-2.907	-2.907	-3.081	-1.737	-2.385	-3.104	-2.421	-2.140	-1.686	-1.574	-1.467	-2.421	-3.099	-2.425		-0.619
	MP2=FULL	-9.229	-3.795	-3.795	-3.053	-3.262	-3.262	-1.872	-2.907	-2.907	-3.098	-1.741	-2.386	-3.107	-2.439	-2.146	-1.688	-1.575	-1.477	-2.439	-3.101	-2.426	-0.729	-0.620
	ROMP2																				-3.058	-2.376
	MP3					-3.106		-3.293				-1.690	-2.283	-2.957	-2.292						-2.949	-2.299	-0.724	-0.615
	MP3=FULL		-3.488	-3.488	-2.724	-3.111	-3.111	-1.810	-2.769	-2.769	-2.938	-1.696	-2.284	-2.959	-2.312		-1.629	-1.522			-2.951	-2.299		-0.615
	MP4		-3.807			-3.273				-2.908		-1.691	-2.388	-3.099	-2.382		-1.637	-1.529			-3.093	-2.385		-0.613
	MP4=FULL		-3.808			-3.277				-2.907		-1.694		-3.101	-2.401		-1.639	-1.537			-3.095	-2.386		-0.613
	B2PLYP	-7.829	-3.130	-3.130	-2.451	-2.852	-2.852	-1.449	-2.483	-2.483	-2.801	-1.457	-1.948	-2.705	-2.144		-1.358	-1.289			-2.702	-2.151	-0.467	-0.501
	B2PLYP=FULL	-7.830	-3.130	-3.130	-2.452	-2.854	-2.854	-1.450	-2.484	-2.484	-2.806	-1.459	-1.949	-2.706	-2.150		-1.359	-1.294			-2.703	-2.151	-0.467	-0.501
	B2PLYP=FULLultrafine	-7.830	-3.130	-3.130	-2.452	-2.854	-2.854	-1.450	-2.484	-2.484	-2.806	-1.459	-1.949	-2.706	-2.150		-1.359	-1.294			-2.703	-2.151	-0.467	-0.501
Configuration interaction	CID		-3.508	-3.508	-2.758	-3.138			-2.812			-1.819									-2.989	-2.393		-0.621
	CISD		-3.512	-3.512	-2.766	-3.144			-2.817			-1.816									-2.992	-2.394		-0.621
		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	cc-pCVDZ	cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		-3.562	-3.562	-2.804	-3.144	-3.144	-1.792	-2.796	-2.796	-2.943	-1.682	-2.296	-2.986	-2.310		-1.604	-1.514		-2.310	-2.978	-2.316		-0.611
	QCISD(T)					-3.186			-2.830			-1.647	-2.307	-3.022	-2.314		-1.579	-1.471			-3.015	-2.319
	QCISD(T)=FULL					-3.190		-1.787				-1.652		-3.024	-2.335	-2.036	-1.581	-1.491	-1.411		-3.017	-2.320		-0.610
	QCISD(TQ)					-3.169		-1.785				-1.650		-3.009	-2.304	-2.022	-1.585	-1.477						-0.609
	QCISD(TQ)=FULL					-3.174		-1.787				-1.655		-3.011	-2.326	-2.030	-1.588	-1.497	-1.408
Coupled Cluster	CCD		-3.561	-3.561	-2.796	-3.140	-3.140	-1.829	-2.797	-2.797	-2.951	-1.714	-2.306	-2.988	-2.320		-1.653	-1.547			-2.981	-2.327		-0.616
	CCSD					-3.136					-2.938	-1.685	-2.292	-2.980	-2.306	-2.046	-1.612	-1.516	-1.435		-2.973	-2.312		-0.612
	CCSD=FULL					-3.140					-2.956	-1.690	-2.293	-2.982	-2.327	-2.053	-1.615	-1.536	-1.439		-2.974	-2.313		-0.612
	CCSD(T)					-3.184	-3.184	-1.786	-2.829	-2.829	-2.961	-1.649	-2.307	-3.021	-2.314	-2.028	-1.581	-1.472	-1.400	-2.314	-3.014	-2.319
	CCSD(T)=FULL					-3.189						-1.654	-2.308	-3.023	-2.335	-2.036	-1.584	-1.493	-1.405		-3.016	-2.320		-0.609
		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	cc-pCVDZ	cc-pCVTZ	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	-1.777	-2.464	-1.788	-2.494	-1.915	-1.911			-2.479
density functional	B3LYP	-1.214	-1.734	-1.218	-1.736	-1.399	-1.407			-1.649
	PBEPBE									-1.687
	wB97X-D	-1.352	-1.874	-1.349	-1.870	-1.503	-1.509
Moller Plesset perturbation	MP2	-2.235	-2.501	-2.219	-2.478	-2.400	-2.399			-2.185

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.