CCCBDB Elelctron affinities page 2

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semi-empirical	AM1
	PM3
	PM6
composite	G2	3.477
	G3	3.401
	G3B3	3.414
	G3MP2	3.411
	G4	3.501
	CBS-Q	3.387

		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)	6-311+G(3df,2pd)	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	-10.155	-1.983	-1.983	-0.291	-0.394	-0.394	1.277	0.164	0.164	-0.451		1.193	0.899	-0.252	0.511	0.839	1.284	1.195	1.180	1.283	1.195
hartree fock	ROHF		-1.973	-1.973	-0.273	-0.308	-0.308	1.367	0.258	0.258				0.999	-0.160	0.636	0.971	1.394	1.326	1.313	1.393	1.325
density functional	LSDA	-8.400	-0.031	-0.031	1.990	1.988	1.988	4.630	2.872	2.872	1.981			3.975	2.115	3.410		4.684	4.631		4.660	4.649
	BLYP	-9.351	-1.162	-1.162	0.852	0.847	0.847	3.618	1.707	1.707	0.801			2.913	0.968	2.307		3.692	3.672		3.722	3.701
	B1B95	-8.884	-0.833	-0.833	1.027	1.000	1.000	3.260	1.725	1.725	0.959	3.271		2.717	1.127	2.216		3.303	3.258		3.312	3.267
	B3LYP	-9.010	-0.864	-0.864	1.070	1.049	1.049	3.513	1.837	1.837	1.004		3.456	2.918	1.175	2.376	2.865	3.561	3.530	3.526	3.572	3.541
	B3LYPultrafine		-0.864	-0.864	1.070	1.049	1.049	3.513	1.837	1.837	1.004	3.456	3.456	2.918	1.175	2.376		3.561	3.530		3.572	3.541
	B3PW91	-8.909	-0.717	-0.717	1.140	1.108	1.108	3.385	1.857	1.857	1.061			2.843	1.234	2.344		3.427	3.385		3.437	3.395
	mPW1PW91	-8.939	-0.766	-0.766	1.067	1.030	1.030	3.269	1.756	1.756	0.981			2.722	1.158	2.231		3.312	3.261	3.249	3.322	3.271
	M06-2X	-8.838	-0.602	-0.602	1.141	1.113	1.113	3.185	1.843	1.843	1.091			2.837	1.224	2.393		3.204	3.296		3.206	3.298
	PBEPBE	-9.186	-0.938	-0.938	1.004	0.985	0.985	3.608	1.791	1.791	0.938		3.545	2.927	1.111	2.353		3.684	3.653		3.717	3.682
	PBEPBEultrafine		-0.938			0.985	0.985	3.608	1.791				3.545	2.927	1.111	2.353		3.684	3.653		3.717	3.682
	PBE1PBE	-9.030	-0.830	-0.830	1.016	0.978	0.978	3.245	1.698	1.698	0.929			2.689	1.108	2.186		3.292	3.243		3.302	3.252
	HSEh1PBE	-9.042	-0.844	-0.844	1.007	0.972	0.972	3.258	1.699	1.699	0.922			2.703	1.098	2.187		3.298	3.241		3.307	3.250
	TPSSh	-9.162	-0.893	-0.893	0.959	0.921	0.921	3.271	1.694	1.694	0.872			2.698	1.043	2.187	2.640	3.322	3.275	3.271	3.343	3.295
	wB97X-D	-8.891	-0.661	-0.661	1.186	1.163	1.163	3.403	1.878	1.878	1.117			2.831	1.279	2.329	2.777	3.436	3.363	3.340	3.445	3.371
	B97D3	-8.806	-0.714	-0.714	1.129	1.105	1.105	3.569	1.883	1.883	1.063	3.512		2.927	1.233	2.391	2.873	3.640	3.591	3.586	3.670	3.618
		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)	6-311+G(3df,2pd)	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	-10.155	-1.225	-1.225	0.860	1.070	1.070	3.402	1.608	1.608	1.211		3.538	2.718	1.055	2.395	3.033	3.544	3.640	3.712	3.564	3.652
	MP2=FULL	-10.155	-1.223	-1.223	0.861	1.074	1.074	3.406	1.616	1.616	1.217			2.724	1.059	2.403	3.042	3.548	3.647	3.720	3.568	3.659
	ROMP2		-1.222	-1.222	0.866	1.070	1.070	3.404	1.605	1.605	1.204			2.716	1.051	2.387		3.541			3.561	3.644
	MP3					0.866		2.910						2.301	0.835	2.038					3.029	3.049
	MP3=FULL		-1.319	-1.319	0.700	0.868	0.868	2.912	1.331	1.331	0.999			2.305	0.838	2.044		3.020	3.049		3.031	3.054
	MP4		-1.298			0.873				1.408				2.491	0.845	2.167		3.403	3.504		3.443	3.524
	MP4=FULL		-1.298			0.876				1.415					0.848	2.174		3.406	3.509		3.446	3.529
	B2PLYP	-9.422	-1.052	-1.052	0.917	0.956	0.956	3.362	1.648	1.648	0.968			2.732	1.040	2.253		3.441	3.447		3.458	3.459
	B2PLYP=FULL	-9.422	-1.052	-1.052	0.918	0.957	0.957	3.363	1.650	1.650	0.970			2.734	1.041	2.255		3.442	3.449		3.459	3.460
	B2PLYP=FULLultrafine	-9.422	-1.052	-1.052	0.918	0.957	0.957	3.363	1.650	1.650	0.970			2.734	1.041	2.255		3.442	3.449		3.459	3.460
Configuration interaction	CID		-1.333	-1.333	0.674	0.794			1.269												2.936	2.937
Configuration interaction	CISD		-1.332	-1.332	0.668	0.785			1.274												2.985	2.977
		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)	6-311+G(3df,2pd)	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		-1.301	-1.301	0.730	0.864	0.864	3.068	1.366	1.366	0.991			2.384	0.846	2.074		3.185	3.200		3.213	3.214
	QCISD(T)					0.863			1.388					2.436	0.840	2.125		3.242	3.329		3.272	3.344
	QCISD(T)=FULL					0.866		3.097							0.843	2.132	2.754	3.244	3.334	3.401	3.274	3.349
	QCISD(TQ)					0.870		3.046							0.848	2.119	2.727	3.181	3.259	3.325
Coupled Cluster	CCD		-1.303	-1.303	0.737	0.873	0.873	2.978	1.360	1.360	0.997			2.354	0.853	2.065		3.081	3.110	3.168	3.094	3.116
	CCSD					0.866					0.992			2.372	0.848	2.069	2.644	3.128	3.152	3.207	3.145	3.161
	CCSD=FULL					0.868					0.996			2.376	0.851	2.076	2.651	3.130	3.157	3.212	3.147	3.166
	CCSD(T)					0.864	0.864	3.082	1.387	1.387	1.017		3.216	2.430	0.840	2.123	2.740	3.226	3.312	3.379	3.257	3.326
	CCSD(T)=FULL					0.866		3.029						2.435	0.843	2.130	2.749	3.228	3.317	3.386	3.259	3.332
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	0.740	0.649	0.791	0.733	0.516	0.518			0.854
density functional	B1B95				2.468
	B3LYP	2.246	2.205	2.345	2.349	2.107	2.102			2.889
	B3LYPultrafine				2.349	2.107
	PBEPBE									2.896
	wB97X-D	2.197	2.164	2.304	2.319	2.094	2.090
Moller Plesset perturbation	MP2	2.151	2.362	2.298	2.507	1.932	1.941			2.892
Moller Plesset perturbation	ROMP2	-0.771		-1.107		-1.374	-1.401

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Electron Affininty for F (Fluorine atom)