CCCBDB Ionization Energy page 2

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composite	G2	7.860
	G3	7.935
	G3B3	7.939
	G3MP2	7.907
	G4	7.931
	CBS-Q	7.839

		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	4.098	7.542	7.489	7.522	7.451	7.445	7.456	7.462	7.449	7.477		7.462	7.485	7.493	7.492	7.493	7.492	7.493	7.491
density functional	LSDA	5.308	6.565	8.507	8.535	8.468	8.468	8.492	8.491	8.489	8.472		8.495	8.489	8.502		8.508	8.501
	BLYP	4.740	7.898	7.843	7.886	7.818	7.815	7.851	7.840	7.835	7.819		7.845	7.833	7.845		7.868	7.852
	B1B95	4.851		7.897	7.946	7.869	7.837	7.886	7.878	7.870	7.865		7.875	7.879	7.875		7.892	7.877
	B3LYP	4.918	8.083	8.022	8.068	7.992	7.989	8.015	8.008	8.002	7.993		8.011	8.010	8.014	8.012	8.032	8.015	8.013
	B3LYPultrafine		8.083			7.991	7.988	8.015	8.008				8.011	8.009	8.013		8.031	8.015
	B3PW91	5.021	8.190	8.134	8.158	8.092	8.090	8.105	8.102	8.095	8.096		8.101	8.109	8.108		8.116	8.106
	mPW1PW91	5.003	8.180	8.124	8.156	8.089	8.087	8.104	8.100	8.092	8.093		8.098	8.103	8.105		8.112	8.105
	M06-2X	4.781	7.915	7.829	7.922	7.820	7.815	7.837	7.837	7.826	7.818	7.837	7.821	7.808	7.824		7.830	7.830
	PBEPBE	4.905	8.109	8.062	8.092	8.036	8.034	8.059	8.049	8.042	8.040		8.051	8.049	8.056		8.069	8.060
	PBEPBEultrafine		8.109			8.035	8.033	8.058	8.048				8.051	8.048	8.055		8.069	8.060
	PBE1PBE	4.938		8.101	8.133	8.068	8.068	8.082	8.077	8.069	8.072		8.077	8.084	8.085		8.092	8.084
	HSEh1PBE	4.935	8.147	8.093	8.123	8.057	8.055	8.072	8.067	8.059	8.062		8.067	8.075	8.074		8.084	8.074
	TPSSh	5.011	8.173	8.117	8.151	8.087	8.084	8.098	8.098	8.087	8.088		8.091	8.092	8.093	8.097	8.095	8.093	8.098
	wB97X-D	4.930	8.087	8.018	8.038	7.959	7.958	7.973	7.968	7.964	7.956		7.966	7.981	7.969	7.970	7.988	7.968	7.971
	B97D3		8.012			7.936		7.957		7.947		7.957	7.950		7.951			7.954		7.955
		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	3.878	7.467	7.569	7.449	7.539	7.545	7.559	7.560	7.571	7.738		7.627	7.674	7.788	7.816	7.720	7.802	7.826
	MP2=FULL	3.859	7.464	7.563	7.446	7.533	7.539	7.553	7.556	7.567	7.734		7.616	7.671	7.782	7.802	7.717	7.796	7.811
	MP3					7.538		7.544					7.643	7.698	7.839
	MP3=FULL					7.531		7.551					7.630	7.694	7.831
	MP4		7.385							7.570			7.645	7.701	7.862		7.767	7.878
	MP4=FULL		7.382			7.527				7.565				7.697	7.855		7.761	7.870
	B2PLYP	4.503	7.808	7.804	7.794	7.775	7.774	7.796	7.791	7.790	7.847		7.816	7.834	7.877		7.866	7.883
	B2PLYP=FULL	4.497	7.807	7.802	7.793	7.773	7.773	7.794	7.790	7.789	7.846		7.814	7.834	7.876		7.865	7.882
	B2PLYP=FULLultrafine	4.497	7.807	7.802	7.793		7.773	7.794	7.790	7.789	7.846		7.814				7.865
Configuration interaction	CID		7.378	7.535	7.360	7.505			7.528
Configuration interaction	CISD		7.373	7.546	7.355	7.515			7.539
		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		7.362	7.549	7.344	7.519	7.522	7.537	7.544	7.551	7.780		7.629	7.689	7.833		7.750	7.848
	QCISD(T)					7.529			7.556				7.644	7.704	7.871		7.773	7.888
	QCISD(T)=FULL					7.524		7.542						7.700	7.865	7.890	7.768	7.882	7.897
	QCISD(TQ)					7.531		7.550						7.707	7.877	7.909	7.778	7.896	7.916
	QCISD(TQ)=FULL					7.525		7.544						7.703	7.871		7.773	7.888
Coupled Cluster	CCD		7.368	7.536	7.349	7.507	7.511	7.526	7.531	7.539	7.753		7.612	7.669	7.806		7.726	7.819
	CCSD					7.517					7.777		7.627	7.687	7.830	7.855	7.748	7.845	7.861
	CCSD=FULL					7.513					7.777		7.619	7.684	7.828	7.846	7.743	7.841	7.852
	CCSD(T)					7.528	7.532		7.555				7.643	7.702	7.869	7.900	7.772	7.887	7.907
	CCSD(T)=FULL					7.523							7.632	7.699	7.863	7.888	7.767	7.880	7.895
		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	7.646	7.567	7.532	7.484	7.847	7.509			7.487
density functional	B3LYP	8.170	8.086	8.042	7.979	8.360	8.038			8.008
	PBEPBE									8.052
	wB97X-D	8.110	8.017	7.970	7.904	8.333	8.028
Moller Plesset perturbation	MP2	7.535	7.692	7.445	7.624	7.718	7.432			7.781

	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 SiH (Silylidyne)