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	aug-cc-pVDZ	aug-cc-pVTZ
hartree fock	HF	3.190	6.575	6.575	5.885	5.887	5.873		6.824	6.822	5.888		6.648	6.570		6.570
hartree fock	ROHF					6.524			7.032	7.017		7.333	7.324	7.358	7.337
density functional	LSDA	3.472	7.400	7.400	7.808	7.807	7.802	8.591	7.977	7.964	7.805	8.569	8.514	8.501	8.568	8.504	8.568
	BLYP				7.090	7.087	7.082	7.801	7.226	7.213	7.083	7.780	7.716	7.715	7.773	7.723	7.777
	B1B95	2.870		7.003	6.986	6.982	6.982		7.105	7.088	6.979	7.583	7.554	7.526	7.580	7.534
	B3LYP	2.890	7.083	7.083	7.956	7.941	7.940	7.798	7.288	7.272	7.924	7.777	7.739	7.721	7.773	7.730	7.775
	B3LYPultrafine		7.083			7.940	7.939	7.797	7.288			7.777	7.739	7.721	7.772	7.729	7.774
	B3PW91	2.975	7.167	7.167	7.155	7.151	7.146	7.824	7.285	7.268	7.148	7.796	7.769	7.741	7.796	7.747	7.797
	mPW1PW91	2.978	7.140	7.140	7.127	7.122	7.116	7.760	7.246	7.228	7.118	7.729	7.707	7.679	7.730	7.685	7.732
	M06-2X	3.415	7.066	7.066	7.751	7.731	7.733	7.526	7.167	7.151	7.724		7.569	7.537	7.572	7.544	7.571
	PBEPBE	2.910	6.850	6.850	7.221	7.218	7.212	7.941	7.354	7.339	7.214	7.909	7.843	7.843	7.902	7.848	7.905
	PBEPBEultrafine					7.217	7.212	7.940	7.354			7.909	7.843	7.842	7.901	7.847	7.904
	PBE1PBE	2.915		7.111	7.111	7.962	7.962	7.738	7.227	7.208	7.944	7.705	7.672	7.655	7.699	7.660	7.700
	HSEh1PBE	2.924	7.092	7.092	7.972	7.956	7.955	7.774	7.250	7.232	7.938	7.742	7.711	7.692	7.737	7.698	7.738
	TPSSh	2.946	7.048	7.048	7.027	7.022	7.017	7.711	7.141	7.124	7.019	7.670	7.635	7.609	7.669	7.616	7.673
	wB97X-D	2.788	6.893	6.893	7.749	6.844	6.838	7.467	8.028	8.010	6.842	7.457	7.436	8.603	7.465	7.424	7.468
	B97D3				7.053	7.052	7.046	7.733	7.206	7.191	7.049	7.719	7.668	7.613	7.729	7.623	7.731
		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	aug-cc-pVDZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2	3.160	6.638	6.638	5.756	5.774	5.767		7.507	7.523	5.784		7.166
	MP2=FULL	3.045	6.611	6.611	5.849	5.818	5.802		7.853	7.850	5.804		7.447
	ROMP2	3.201				6.480			7.459	7.465		7.836	7.778	7.817	7.831
	MP3					5.789		7.019				7.058	7.158	7.019	7.040
	MP3=FULL		6.604	6.604	5.912	5.873	5.856		7.544	7.574	5.859		7.199
	MP4		6.634			5.766				7.567			7.186	7.051
	MP4=FULL		6.595			5.849				7.729				7.194
	B2PLYP	3.001	6.821	6.821	7.589	7.602	7.611	7.497	6.959	6.950	7.609	7.512	7.412	7.450	7.498	7.477	7.515
	B2PLYP=FULL	2.938	6.810	6.810	7.602	7.649	7.658	7.578	7.033	7.024	7.668	7.622	7.489	7.522	7.607	7.553	7.626
	B2PLYP=FULLultrafine	2.938	6.809	6.809	7.602		7.658	7.578	7.033	7.024	7.668	7.622	7.488			7.553
Configuration interaction	CID		6.611	6.611	5.785	5.800			7.455
Configuration interaction	CISD		6.564	6.564	5.721	5.725			7.454
		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	aug-cc-pVDZ	aug-cc-pVTZ
Quadratic configuration interaction	QCISD		6.561	6.561	5.708	5.707	5.704		7.490	7.527	5.717		7.108
	QCISD(T)=FULL					5.803
	QCISD(TQ)=FULL					5.800
Coupled Cluster	CCD		6.612	6.612	5.786	5.803	5.793		7.480	7.513	5.813		7.150
	CCSD					5.719					5.731		7.110
	CCSD=FULL					5.825					5.804		7.247
	CCSD(T)					5.703	5.699		7.496	7.530	5.715		7.123			7.295
	CCSD(T)=FULL					5.802							7.256
		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	aug-cc-pVDZ	aug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF					7.745
density functional	B3LYP	7.804		7.803		7.818	7.863
density functional	wB97X-D	7.537		7.532		7.591	7.608
Moller Plesset perturbation	MP2					8.372

	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 CrH (Chromium hydride)