CCCBDB Ionization Energy page 2

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composite	G2	7.833
	G3	7.933
	G3B3	8.023
	G4	7.981
	CBS-Q	7.874

		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
hartree fock	HF	5.871	7.469	7.469	7.704	7.521			7.605	7.617	7.485		7.622
density functional	BLYP	6.131	7.752	7.752	7.919	7.890	7.859	8.127	8.053	8.042	7.849		8.124	7.985	8.080		8.223	8.148
	B1B95	6.122	7.704	7.704	7.889	7.817	7.817	7.997	7.933	7.939	7.784		7.973	7.918	7.952		8.090	7.994
	B3LYP	6.325	7.911	7.911	8.109	8.053	8.028	8.265	8.191	8.193	8.016		8.248	8.154	8.216	8.234	8.357	8.267	8.254
	B3LYPultrafine		7.911			8.053	8.028	8.264	8.191				8.248	8.154	8.216		8.357	8.268
	B3PW91	6.356	7.970	7.970	8.133	8.085	8.061	8.254	8.200	8.204	8.052		8.231	8.184	8.216		8.345	8.254
	mPW1PW91	6.356	7.967	7.967	8.130	8.077	8.051	8.248	8.185	8.189	8.044		8.221	8.176	8.203		8.339	8.245
	M06-2X	6.013	7.696	7.696	7.878	7.775	7.755	7.964	7.925	7.934	7.760		7.959	7.887	7.977		8.070	8.013
	PBEPBE	6.170	7.850	7.850	7.996	7.978	7.949	8.186	8.118	8.111	7.942		8.177	8.076	8.149		8.285	8.211
	PBEPBEultrafine		7.851			7.978	7.949	8.186	8.118				8.177	8.076	8.149		8.285	8.212
	PBE1PBE	6.265	7.907	7.907	8.079	8.028	8.028	8.202	8.139	8.144	7.996		8.181	8.129	8.163		8.298	8.207
	HSEh1PBE	6.269	7.911	7.911	8.083	8.032	8.007	8.207	8.146	8.151	7.999		8.189	8.131	8.171		8.301	8.213
	TPSSh	6.322	7.964	7.964	8.107	8.053	8.025	8.218	8.174	8.169	8.019		8.205	8.147	8.183	8.198	8.308	8.227	8.220
	wB97X-D	6.225	7.834	7.834	8.007	7.956	7.934	8.130	8.065	8.070	7.922		8.085	8.051	8.065	8.076	8.211	8.100	8.092
	B97D3											8.146
		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
Moller Plesset perturbation	MP2	4.775	6.980	6.980	7.292	7.386	7.420	7.656	7.525	7.615	7.563		7.637	7.573	7.790	7.843	7.864	7.873
	MP2=FULL	4.771	6.976	6.976	7.288	7.378	7.413	7.649	7.521	7.611	7.544		7.634	7.569	7.757	7.834	7.857	7.835	7.868
	MP3					7.519		7.761					7.738	7.712	7.919
	MP3=FULL		7.189	7.189	7.500	7.511	7.540	7.757	7.663	7.745	7.686		7.740	7.709	7.884		7.968	7.952
	MP4		6.884			7.328				7.580				7.539	7.793			7.881
	MP4=FULL		6.881			7.321				7.578				7.535	7.763			7.848
	B2PLYP	5.729	7.525	7.525	7.766	7.758	7.750	7.986	7.893	7.924	7.793		7.968	7.888	7.998		8.119	8.061
	B2PLYP=FULL	5.727	7.523	7.523	7.765	7.756	7.748	7.984	7.893	7.923	7.788		7.967	7.887	7.990		8.118	8.052
	B2PLYP=FULLultrafine	5.727	7.524	7.524	7.765		7.748	7.984	7.893	7.923	7.788		7.967				8.118
Configuration interaction	CID		7.184	7.184	7.485	7.502			7.636
Configuration interaction	CISD		7.155	7.155	7.452	7.485			7.623
		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
Quadratic configuration interaction	QCISD		7.101	7.101	7.403	7.470			7.624	7.700	7.671			7.664
	QCISD(T)					7.420			7.577					7.620	7.863			7.949
	QCISD(T)=FULL					7.413		7.673						7.617	7.833	7.914		7.916	7.945
	QCISD(TQ)					7.461		7.711						7.658	7.895
	QCISD(TQ)=FULL					7.454		7.712						7.655	7.864	7.943
Coupled Cluster	CCD		7.145	7.145	7.456	7.495	7.513	7.730	7.642	7.718	7.682			7.683	7.892			7.962
	CCSD					7.494					7.690			7.686	7.902	7.945		7.971
	CCSD=FULL					7.488					7.672			7.683	7.871	7.942		7.943	7.970
	CCSD(T)					7.427	7.445		7.584					7.627	7.868	7.923		7.954
	CCSD(T)=FULL					7.421								7.624	7.838	7.919		7.920	7.949
		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

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	7.927	7.764	7.874	7.719	7.874	7.872
density functional	B3LYP	8.447	8.373	8.390	8.351	8.340	8.323			8.239
	PBEPBE									8.176
	wB97X-D	8.242	8.166	8.180	8.132	8.198	8.184
Moller Plesset perturbation	MP2	7.590	7.662	7.547	7.664	7.500	7.500			7.815

	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 COH (Hydroxymethylidyne)