CCCBDB Ionization Energy page 2

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		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-pVTZ
hartree fock	HF	6.889	7.949	7.949	7.874	7.810	7.786	7.837	7.852	7.792	7.716		7.800	7.761	7.765	7.768	7.766	7.767	7.769	7.767
density functional	LSDA	7.269	8.540	8.540	8.503	8.314	8.278	8.423	8.457	8.420	8.238			8.326	8.411		8.408
	BLYP	6.979	7.964	7.964	7.962	7.889	7.849	8.018	8.044	8.006	7.820			7.908	8.012
	B1B95	7.163	8.189	8.189	8.123	7.909	7.864	7.969	8.177	7.940	7.818			7.885	7.929		7.932	7.938
	B3LYP		8.261	8.261	8.242	8.140	8.093	8.224	8.251	8.209	8.053		8.231	8.131	8.204	8.214	8.202	8.215	8.219
	B3LYPultrafine					8.140												8.214
	B3PW91	7.363	8.361	8.361	8.389	8.188	8.140	8.238	8.258	8.215	8.095			8.155	8.202
	mPW1PW91	7.383	8.469	8.469	8.404	8.195	8.143	8.243	8.259	8.214	8.096			8.159	8.202
	M06-2X			8.346		8.063
	PBEPBE	7.090	8.222	8.222	8.180	8.004	7.959	8.102	8.115	8.073	7.922			7.999	8.076
	PBE1PBE					8.148
	TPSSh					8.136		8.186			8.041				8.152
	wB97X-D			8.377		8.090		8.141		8.116			8.126	8.141	8.086			8.095
	B97D3					8.019		8.097		8.073		8.089	8.101		8.077			8.094
		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-pVTZ
Moller Plesset perturbation	MP2	6.579	8.004	8.004	7.971	7.748	7.781	7.884	7.863	7.915	7.815		7.902	7.858	7.995		7.962
	MP2=FULL	6.577	8.004	8.004	7.971	7.746	7.782	7.885	7.865	7.915	7.819			7.859	7.987		7.961
	MP3					7.811
	MP3=FULL					7.811		7.956
	MP4		8.013			7.768				7.955					8.044
	B2PLYP														8.078
Configuration interaction	CID		8.117	8.117	8.078	7.840			7.931
Configuration interaction	CISD		8.097	8.097	8.064	7.833			7.926
		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-pVTZ
Quadratic configuration interaction	QCISD		8.088	8.088	8.061	7.844	7.887	7.983	7.957					7.965
Quadratic configuration interaction	QCISD(T)					7.798
Coupled Cluster	CCD		8.113	8.113	8.081	7.853	7.896	7.987	7.962					7.971
	CCSD					7.848
	CCSD(T)					7.800								7.926	8.070		8.049	8.107
		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-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	7.866	7.840	7.917	7.847	7.945	7.947			7.771
density functional	B3LYP	8.296	8.189	8.379	8.256	8.336	8.333			8.215
density functional	PBEPBE									8.090
Moller Plesset perturbation	MP2	8.026	7.802	8.026	7.821	8.068	8.065			8.007

	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 Ionization Energy for C2H5 (Ethyl radical)

Calculated Ionization Energy for C₂H₅ (Ethyl radical)