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 H₂CO (Formaldehyde)

Experimental Electron Affinity is -0.65 ± 0.05 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	AM1
	PM3
	PM6
composite	G2	-0.803
	G3	-0.753
	G3MP2	-0.761
	G4	-0.714
	CBS-Q	-0.753

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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-pVDZ	daug-cc-pVTZ
hartree fock	HF	-6.001	-2.263	-2.263	-1.720	-2.157	-2.150	-1.434	-1.988	-1.977	-2.212	-1.468	-1.636	-2.104	-1.798	-1.652	-1.386	-0.703	-1.430	-0.216	-0.183
density functional	LSDA		-1.533	-1.533			-1.150	0.024		-0.771	-1.170	0.003	-0.341	-1.006	-0.532		0.168	0.227
	BLYP	-5.864	-2.154	-2.154	-1.568	-1.792	-1.778	-0.549	-1.402	-1.388	-1.798	-0.571	-0.940	-1.621	-1.145		-0.370	-0.292
	B1B95	-5.750	-1.991	-1.991	-1.449	-1.739	-1.652	-0.803	-1.465	-1.448	-1.761	-0.769	-1.060	-1.684	-1.239		-0.621	-0.528		-0.128	-0.092
	B3LYP	-5.613	-1.897	-1.897	-1.320	-1.591	-1.577	-0.497	-1.265	-1.249	-1.609	-0.522	-0.827	-1.454	-1.021	-0.830	-0.394	-0.328	-0.283	0.044	0.064
	B3LYPultrafine		-1.897			-1.591	-1.577	-0.497	-1.265		-1.609	-0.522	-0.827	-1.454	-1.021		-0.394			0.044	0.064
	B3PW91	-5.611	-1.785	-1.785	-1.252	-1.523	-1.508	-0.536	-1.245	-1.228	-1.542	-0.560	-0.847	-1.412	-1.019		-0.427	-0.343		0.037	0.059
	mPW1PW91	-5.615	-1.788	-1.788	-1.258	-1.540	-1.525	-0.565	-1.272	-1.254	-1.560	-0.589	-0.876	-1.432	-1.047		-0.473	-0.385		-0.006	0.014
	M06-2X	-5.762	-1.902	-1.902	-1.350	-1.673	-1.659	-0.733	-1.395	-1.381	-1.698	-0.743	-0.969	-1.583	-1.134		-0.690	-0.663		-0.430
	PBEPBE	-5.868	-1.974	-1.974	-1.426	-1.653	-1.639	-0.485	-1.310	-1.293	-1.659	-0.503	-0.871	-1.498	-1.056		-0.296	-0.210		0.192	0.217
	PBEPBEultrafine		-1.974			-1.653	-1.639	-0.485	-1.310		-1.659	-0.503	-0.871	-1.498	-1.056		-0.296	-0.210
	PBE1PBE	-5.716	-1.830	-1.830	-1.294	-1.577	-1.577	-0.585	-1.306	-1.289	-1.596	-0.607	-0.899	-1.462	-1.072		-0.482	-0.392		-0.014	0.008
	HSEh1PBE	-5.709	-1.841	-1.841	-1.297	-1.578	-1.563	-0.576	-1.302	-1.284	-1.598	-0.599	-0.889	-1.462	-1.068		-0.471	-0.383		0.005	0.029
	TPSSh	-5.655	-1.830	-1.830	-1.321	-1.583	-1.570	-0.605	-1.313	-1.298	-1.608	-0.627	-0.918	-1.481	-1.090	-0.917	-0.483	-0.389	-0.336
	wB97X-D	-5.664	-1.870	-1.870	-1.332	-1.613	-1.596	-0.672	-1.348	-1.331	-1.639	-0.702	-0.958	-0.657	-1.142	-0.972	-0.596			-0.135	-0.104
	B97D3	-5.674	-1.924	-1.924	-1.417	-1.652	-1.637	-0.632	-1.330	-1.313	-1.665	-0.650	-0.933	-1.517	-1.106	-0.925	-0.460	-0.344
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-7.484	-2.817	-2.817	-2.102	-2.213	-2.158	-1.104	-1.964	-1.885	-2.056	-0.919	-1.447	-2.046	-1.450	-1.179	-0.869	-0.802		-0.712
	MP2=FULL	-7.487	-2.818	-2.818	-2.103	-2.217	-2.163	-1.107	-1.965	-1.886	-2.067	-0.922	-1.447	-2.050	-1.468	-1.185	-0.871	-0.817	-0.794		-0.168
	MP3					-2.119		-2.274				-0.917	-1.396	-1.951	-1.383					-0.197	-0.165
	MP3=FULL		-2.657	-2.657	-1.942	-2.124	-2.066	-1.098	-1.878	-1.795	-1.967	-0.922	-1.397	-1.954	-1.404		-0.866	-0.840
	MP4		-2.810			-2.223				-1.879		-0.893	-1.450	-2.039	-1.433		-0.826	-0.775
	MP4=FULL		-2.811			-2.228				-1.881		-0.900		-2.044	-1.455		-0.829	-0.793
	B2PLYP	-6.268	-2.256	-2.256	-1.637	-1.868	-1.843	-0.772	-1.575	-1.540	-1.831	-0.729	-1.109	-1.724	-1.241			-0.640		-0.373	-0.335
	B2PLYP=FULL	-6.269	-2.257	-2.257	-1.638	-1.870	-1.845	-0.774	-1.575	-1.540	-1.834	-0.731	-1.110	-1.725	-1.247			-0.582		-0.373	-0.343
	B2PLYP=FULLultrafine					-1.870												-0.582		-0.373	-0.338
Configuration interaction	CID		-2.648	-2.648	-1.948	-2.143			-1.920			-1.063		-1.999	-1.492
	CISD			-2.659	-1.967	-2.153			-1.926			-1.066		-2.007	-1.495					-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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		-2.727	-2.727	-2.014	-2.154	-2.099	-1.088	-1.896	-1.821	-1.981	-0.921	-1.410	-1.980	-1.403			-0.798
	QCISD(T)					-2.193			-1.926			-0.890	-1.421	-2.012	-1.405		-0.820	-0.765
	QCISD(TQ)					-2.188		-1.105				-0.899		-2.009	-1.402	-1.133
Coupled Cluster	CCD		-2.712	-2.712	-1.983	-2.138	-2.080	-1.112	-1.892	-1.813	-1.975	-0.935	-1.409	-1.972	-1.406		-0.880	-0.844
	CCSD					-2.146	-2.091	-1.097	-1.892	-1.817	-1.975	-0.926	-1.407	-1.976	-1.400	-1.151	-0.862	-0.815
	CCSD=FULL					-2.150					-1.988	-0.930	-1.408	-1.980	-1.422	-1.159
	CCSD(T)					-2.192	-2.137	-1.099	-1.927	-1.848	-2.003	-0.893	-1.421	-2.012	-1.405	-1.133	-0.843	-0.771
	CCSD(T)=FULL					-2.196						-0.897	-1.423	-2.016	-1.428	-1.141	-0.848
		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-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	-1.314	-1.786	-1.225	-1.689	-1.337	-1.336			-1.658
density functional	BLYP									-0.950
	B1B95									-1.073
	B3LYP	-0.809	-1.141	-0.653	-0.949	-0.878	-0.885			-0.841
	B3LYPultrafine									-0.841
	B3PW91									-0.857
	mPW1PW91									-0.885
	M06-2X									-0.982
	PBEPBE									-0.875
	PBEPBEultrafine									-0.875
	PBE1PBE									-0.907
	HSEh1PBE									-0.898
	TPSSh									-0.928
	wB97X-D	-0.903	-1.243	-0.768	-1.076	-0.948	-0.954			-0.972
	B97D3									-0.940
Moller Plesset perturbation	MP2	-1.563	-1.753	-1.443	-1.593	-1.623	-1.625			-1.252
	MP2=FULL									-1.260
	MP3									-1.206
	MP3=FULL									-1.214
	B2PLYP									-1.054
	B2PLYP=FULL									-1.057
Quadratic configuration interaction	QCISD									-1.221
Coupled Cluster	CCD									-1.227
	CCSD									-1.218
	CCSD=FULL									-1.227

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.