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 Ga (Gallium atom)

Experimental Electron Affinity is 0.43 ± 0.03 eV

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Electron Affinities in eV

Methods with predefined basis sets

semi-empirical	PM3
	PM6
composite	G1	0.335
	G2MP2	0.300
	G2	0.333
	G3	0.286
	G3B3	0.288
	G4	0.291
	CBS-Q	0.337

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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	-5.659	-0.375	-0.346	-0.390	-0.395	-0.395	-0.085	-0.165	-0.165	-0.394	-0.040	-0.462	-0.457	-0.338	-0.141	-0.035	-0.042	-0.034	-0.034	-0.030
	ROHF		-0.390	-0.347	-0.403	-0.404	-0.404	-0.071	-0.158	-0.158		-0.024	-0.467	-0.462	-0.342	-0.136	-0.022	-0.030	-0.019	-0.021	-0.016
density functional	LSDA	-4.587		0.542	0.460	0.488	0.488	0.985	0.800	0.800	0.461		0.440	0.434	0.562		0.972	0.951
	BLYP	4.280	-0.289	-0.200	-0.294	-0.263	-0.263	0.402	0.091	0.091	-0.287	0.392	-0.311	-0.316	-0.177		0.342	0.303		0.411	0.408
	B1B95	-1.527	-0.136	-0.136	-0.190	-0.184	-0.184	0.310	0.095	0.095	-0.202	0.308	-0.238	-0.236	-0.129		0.285	0.256		0.313	0.312
	B3LYP	-1.594	-0.109	-0.027	-0.107	-0.085	-0.085	0.440	0.222	0.222	-0.104	0.443	-0.134	-0.137	-0.010	0.244	0.418	0.391	0.430	0.447	0.450
	B3LYPultrafine		-0.109			-0.085	-0.085	0.440	0.222		-0.104	0.443	-0.134	-0.137	-0.010		0.418	0.391		0.447	0.450
	B3PW91	-1.391	0.066	0.117	0.055	0.061	0.061	0.482	0.314	0.314	0.034	0.480	0.012	0.006	0.117		0.466	0.446		0.482	0.486
	mPW1PW91	-1.685	0.062	0.109	0.049	0.054	0.054	0.461	0.296	0.296	0.028	0.459	0.004	-0.001	0.108		0.448	0.429		0.463	0.467
	M06-2X	4.016	-0.182	-0.097	-0.137	-0.098	-0.098	0.246	0.115	0.115	-0.080	0.238	-0.178	-0.180	-0.073		0.258	0.237		0.266	0.260
	PBEPBE	-2.152	0.004	0.062	-0.022	-0.006	-0.006	0.544	0.289	0.289	-0.039	0.531	-0.057	-0.063	0.060		0.496	0.465		0.543	0.543
	PBEPBEultrafine		0.004			-0.006	-0.006	0.544	0.289		-0.039	0.531	-0.057	-0.063	0.060		0.496	0.465		0.543	0.543
	PBE1PBE	-1.714	0.093	0.093	0.028	0.033	0.033	0.454	0.281	0.281	0.008	0.453	-0.018	-0.022	0.089		0.440	0.419		0.456	0.460
	HSEh1PBE	-1.474	0.038	0.091	0.017	0.025	0.025	0.476	0.292	0.292	-0.001	0.475	-0.025	-0.029	0.085		0.458	0.437		0.478	0.482
	TPSSh	191.726	0.051	0.074	0.023	0.030	0.030	0.444	0.247	0.247	-0.001	0.422	-0.042	-0.040	0.060	0.270	0.408	0.379	0.414	0.436	0.431
	wB97X-D	-1.804	-0.108	-0.060	-0.163	-0.149	-0.149	0.226	0.069	0.069	-0.172	0.238	-0.216	-0.221	-0.109	0.095	0.237	0.219	0.245	0.244	0.247
	B97D3	-1.412	-0.167	-0.063	-0.135	-0.094	-0.094	0.357	0.054	0.054	-0.111	0.285	-0.203	-0.217	-0.086	0.120	0.243	0.215	0.293	0.365	0.346
		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	-5.857	-0.428	-0.147	-0.447	-0.170	-0.170	0.171	0.044	0.044	-0.107	0.269	-0.255	-0.235	-0.014	0.189	0.255	0.300	0.313	0.258	0.316
	MP2=FULL	-5.861	-0.429	-0.147	-0.464	-0.152	-0.152	0.187	0.062	0.062	-0.090	0.285	-0.263	-0.234	-0.015	0.183	0.256	0.300	0.309	0.259	0.316
	ROMP2		-0.145	-0.145	-0.447	-0.169	-0.169	0.179	0.047	0.047	-0.106	0.275	-0.254	-0.233	-0.011		0.264			0.268	0.322
	MP3					-0.129		0.217
	MP4		-0.480			-0.129				0.080			-0.241	-0.219	0.030		0.304	0.353
	MP4=FULL		-0.481			-0.124				0.091				-0.219	0.029		0.305	0.354
	B2PLYP	-2.157	-0.297	-0.144	-0.298	-0.190	-0.190	0.257	0.074	0.074	-0.177	0.290	-0.250	-0.244	-0.087		0.276	0.274		0.291	0.312
	B2PLYP=FULL	-2.158	-0.297	-0.143	-0.304	-0.181	-0.181	0.264	0.085	0.085	-0.168	0.300	-0.253	-0.244	-0.087		0.276	0.274		0.292	0.312
	B2PLYP=FULLultrafine	-2.158	-0.297	-0.143	-0.304	-0.181	-0.181	0.264	0.085	0.085	-0.168	0.300	-0.253	-0.244	-0.087		0.276	0.274		0.292	0.312
Configuration interaction	CID		-0.492	-0.169	-0.517	-0.162			0.045			0.271		-0.256	-0.050					0.242	0.266
	CISD		-0.490	-0.166	-0.515	-0.162			0.046			0.272		-0.254	-0.048					0.241	0.265
		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		-0.489	-0.153	-0.513	-0.152	-0.152	0.189	0.057	0.057	-0.082	0.289	-0.262	-0.240	-0.012		0.265	0.301		0.269	0.316
	QCISD(T)					-0.142			0.070			0.327	-0.255	-0.231	0.017		0.292	0.342		0.298	0.359
	QCISD(T)=FULL					-0.139		0.212				0.327		-0.231	0.013	0.221	0.292	0.340	0.350	0.298	0.357
Coupled Cluster	CCD		-0.491	-0.158	-0.515	-0.153	-0.153	0.187	0.054	0.054	-0.083	0.288	-0.270	-0.244	-0.019		0.264	0.297		0.268	0.312
	CCSD					-0.152	-0.152	0.189	0.057	0.057	-0.081	0.290	-0.262	-0.240	-0.012	0.190	0.266	0.302	0.309	0.270	0.317
	CCSD=FULL					-0.150					-0.079	0.288	-0.269	-0.240	-0.016	0.184	0.265	0.299	0.304	0.269	0.314
	CCSD(T)					-0.142	-0.142	0.211	0.070	0.070	-0.050	0.328	-0.255	-0.231	0.017	0.227	0.293	0.343	0.354	0.298	0.359
	CCSD(T)=FULL					-0.139						0.327	-0.263	-0.231	0.013	0.221	0.293	0.340	0.350	0.298	0.357
		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	-0.805		-0.805		-0.538	-0.596	-0.246		-0.453
	ROHF							-0.247		-0.463
density functional	LSDA							0.693
	BLYP							-0.024		-0.308
	B1B95							-0.015		-0.235
	B3LYP	-0.484		-0.484		-0.122	-0.176	0.118		-0.131
	B3LYPultrafine							0.118		-0.131
	B3PW91							0.217		0.015
	mPW1PW91							0.202		0.007
	M06-2X							0.043		-0.181
	PBEPBE							0.182		-0.054
	PBEPBEultrafine							0.182		-0.054
	PBE1PBE							0.186		-0.014
	HSEh1PBE							0.193		-0.022
	TPSSh							0.161		-0.038
	wB97X-D	-0.540		-0.540		-0.202	-0.268	-0.027		-0.212
	B97D3							0.014		-0.205
Moller Plesset perturbation	MP2	-0.735		-0.735		-0.622	-0.670	0.064		-0.129
	MP2=FULL							0.062		-0.135
	ROMP2									-0.127
	MP3							0.085
	MP3=FULL							0.081
	B2PLYP							0.019		-0.203
	B2PLYP=FULL							0.019		-0.205
	B2PLYP=FULLultrafine							0.019		-0.205
Configuration interaction	CID							0.026		-0.175
	CISD							0.027		-0.173
Quadratic configuration interaction	QCISD							0.065		-0.123
	QCISD(T)									-0.097
	QCISD(T)=FULL							0.092		-0.105
Coupled Cluster	CCD							0.059		-0.131
	CCSD							0.065		-0.124
	CCSD=FULL							0.061		-0.131
	CCSD(T)									-0.097
	CCSD(T)=FULL							0.092		-0.104

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.