CCCBDB Ionization Energy page 2

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composite	G3	6.886
	G3B3	6.892
	G4	6.921
	CBS-Q	6.922

		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	cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	1.579	5.622	5.646	5.711	5.741	5.742	5.743	5.746	5.745	5.771		5.706	5.715	5.732	5.740	5.714	5.737	5.743	5.732	5.754	5.737
density functional	LSDA	4.060	7.549	7.549	7.684	7.688	7.689	7.690	7.730	7.726	7.725		7.699	7.660	7.702		7.682	7.713			7.731
	BLYP	3.580	7.098	7.105	7.146	7.155	7.156	7.157	7.186	7.184	7.193		7.158	7.126	7.172						7.196
	B1B95										6.897		6.822								6.865
	B3LYP	3.577	7.142	7.152	7.205	7.217	7.218	7.219	7.240	7.238	7.252		7.214	7.189	7.224	7.244	7.201	7.234	7.254	7.224	7.249
	B3LYPultrafine					7.218								7.189	7.225		7.202	7.235			7.249
	B3PW91	3.329	6.836	6.849	6.947	6.964	6.965	6.965	6.979	6.975	6.993		6.941	6.929	6.960						6.984
	mPW1PW91	3.210	6.786	6.822	6.891	6.894	6.895	6.895	6.900	6.913	6.940		6.879	6.871	6.900		6.882	6.907		6.900	6.924
	M06-2X		6.821	6.840	6.907	6.929	6.929	6.932	6.959	6.950	6.955		6.902	6.881	6.934		6.899	6.931			6.963
	PBEPBE	3.382	6.919	6.928	7.003	7.016	7.016	7.017	7.041	7.037	7.048		7.005	6.983	7.023		7.000	7.032		7.023	7.046
	PBEPBEultrafine					7.017								6.984	7.024		7.001	7.033			7.046
	PBE1PBE	3.171		6.801	6.882	6.900	6.900	6.900	6.913	6.909	6.929		6.878	6.866	6.895		6.877	6.903			6.919
	HSEh1PBE	3.187	6.793	6.806	6.886	6.904	6.904		6.919	6.916	6.933		6.886	6.871	6.902		6.882	6.909			6.925
	TPSSh					7.063		7.064			7.091				7.051						7.073
	wB97X-D			6.692		6.828		6.834		6.843			6.786	6.834	6.821			6.822
	B97D3		7.033			7.106		7.109		7.095		7.104	7.056		7.085			7.085
		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	cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1.794		6.130		6.233	6.295			6.489	6.517			6.398	6.489			6.789		6.516
	MP2=FULL	1.876	5.990	6.065	6.084	6.178	6.310	6.312	6.222	6.401	6.436		6.284	6.325	6.512		6.424	6.585			6.601
	MP3=FULL					6.305		6.441													6.761
	MP4		6.165			6.342				6.561			6.438	6.525	6.699		6.642	6.727			6.721
	MP4=FULL		6.167			6.359				6.607				6.532	6.742		6.674	6.810			6.824
	B2PLYP=FULL																				6.987
Configuration interaction	CID		6.185	6.250	6.271	6.357			6.392												6.740
Configuration interaction	CISD			6.294	6.318	6.397			6.428												6.751
		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	cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		6.233		6.318	6.397	6.508	6.510	6.428	6.597	6.617		6.481	6.562	6.730		6.674	6.757		6.730	6.751
Quadratic configuration interaction	QCISD(T)					6.397							6.481	6.562	6.730		6.674	6.757			6.751
Coupled Cluster	CCD		6.185	6.250	6.271	6.357	6.479	6.481	6.392	6.576	6.596		6.453	6.539	6.719		6.662	6.747			6.740
	CCSD					6.397							6.481	6.562	6.730	6.765	6.674	6.757	6.775		6.751
	CCSD=FULL					6.415							6.502	6.569	6.770	6.852	6.704	6.834	7.426		6.843
	CCSD(T)					6.397							6.481	6.562	6.730	6.765	6.674	6.757	6.775	6.730	6.751
	CCSD(T)=FULL												6.506	6.570	6.774	6.860	6.706	6.840	7.451		6.858
		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	cc-pV(T+d)Z	cc-pCVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	5.610	5.644	5.675	5.708	5.613	5.681			5.758
density functional	B3LYP	6.870	6.891	6.920	6.945	6.867	7.188			7.241
density functional	PBEPBE									7.037
Moller Plesset perturbation	MP2						6.078

	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 NaH (sodium hydride)