CCCBDB Ionization Energy page 2

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composite	G3	9.945
	G3B3	9.905
	G4	9.900
	CBS-Q	9.899

		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	8.081	9.132	9.132	9.054	9.010	8.998	9.044	9.027	9.026	8.995		9.038	8.997	9.039	9.048	9.024	9.044		9.039	9.041	9.044
hartree fock	ROHF		9.054	9.054	9.054	8.900	8.885	9.112	8.912	9.026			9.038	8.887	8.927	9.048	9.024	9.044	9.049
density functional	LSDA	9.201	10.380	10.380	10.356	10.355	10.366	10.495	10.487	10.501	10.374		10.527	10.417	10.527		10.511	10.543		10.527	10.530
	BLYP	8.694	9.646	9.646	9.633	9.623	9.630	9.782	9.763	9.774	9.640		9.811	9.702	9.809			9.829			9.812
	B1B95	8.789	9.729	9.729	9.690	9.673	9.551	9.773	9.748	9.759	9.681		9.785	9.710	9.781		9.777	9.793		9.786	9.783
	B3LYP	8.872	9.834	9.834	9.805	9.788	9.792	9.910	9.894	9.905	9.798		9.933	9.845	9.932	9.947	9.928	9.946	9.952	9.932	9.935
	B3LYPultrafine		9.834			9.788	9.791	9.910	9.894				9.933	9.844	9.933		9.928	9.946			9.935
	B3PW91	9.000	9.969	9.969	9.913	9.906	9.909	9.998	9.979	9.987	9.915		10.010	9.937	10.012						10.015
	mPW1PW91	8.994	9.962	9.962	9.904	9.896	9.897	9.988	9.965	9.973	9.903		10.001	9.928	10.001		9.985	10.014			10.004
	M06-2X		9.737	9.737	9.691	9.673	9.665	9.764	9.771	9.772	9.674		9.783	9.679	9.793		9.754	9.805			9.797
	PBEPBE	8.892	9.893	9.893	9.865	9.866	9.870	9.998	9.971	9.980	9.881		10.016	9.925	10.017		10.012	10.036		10.017	10.019
	PBEPBEultrafine		9.893			9.867	9.870	9.999	9.971				10.016	9.925	10.017		10.012	10.036			10.019
	PBE1PBE		9.933	9.933	9.884	9.876	9.876	9.969	9.944	9.952	9.882		9.979	9.908	9.981		9.968	9.993			9.983
	HSEh1PBE		9.928	9.928	9.876	9.868	9.869	9.962	9.938	9.946	9.875		9.973	9.901	9.976		9.961	9.988			9.979
	TPSSh		9.891	9.891	9.833	9.813	9.815	9.904	9.879		9.818		9.915	9.839	9.919		9.895	9.932			9.922
	wB97X-D			9.787		9.692		9.788		9.769			9.794	9.637	9.784			9.798
	B97D3		9.786			9.724		9.835		9.815		9.863	9.853		9.855			9.873
		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	7.945	9.358	9.358	9.325	9.397	9.470	9.553	9.507	9.604	9.589		9.597	9.547	9.737	9.783	9.656	9.770	9.797	9.737	9.739
	MP2=FULL		9.358	9.358	9.326	9.403	9.477	9.560	9.516	9.612	9.599		9.605	9.552	9.753	9.801	9.661	9.786	9.815		9.752
	MP3					9.376		9.452					9.577	9.538	9.724						9.726
	MP3=FULL					9.382		9.540					9.585	9.542	9.740						9.739
	MP4		9.357			9.391				9.603			9.596	9.542	9.749		9.669	9.786			9.752
	MP4=FULL		9.358			9.397				9.611				9.546	9.766		9.674	9.802			9.766
	B2PLYP		9.611	9.611	9.580	9.587	9.611	9.714	9.688	9.725	9.653		9.742	9.670	9.787		9.761	9.807			9.790
	B2PLYP=FULL		9.611	9.611	9.580	9.588	9.613	9.715	9.691	9.727	9.656		9.744	9.671	9.792		9.762	9.812			9.794
Configuration interaction	CID		9.345	9.345	9.310	9.348			9.446						9.638						9.640
Configuration interaction	CISD			9.352	9.317	9.359			9.458						9.651						9.652
		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		9.375	14.935	9.343	9.392	9.454	9.534	9.497	9.581	9.571		9.573	9.527	9.705		9.641	9.738			9.707
	QCISD(T)					9.404							9.602	9.547	9.750		9.675	9.788			9.752
	QCISD(T)=FULL					9.410		9.562						9.551	9.766	9.818	9.679	9.804	9.830		9.766
	QCISD(TQ)					9.404		9.556						9.549		9.799	9.678	9.788
	QCISD(TQ)=FULL					9.410		9.563						9.554	9.767	9.818	9.682	9.804
Coupled Cluster	CCD		9.366	9.366	9.335	9.378	9.443	9.520	9.482	9.568	9.555		9.558	9.515	9.689		9.625				9.690
	CCSD					9.389								9.525	9.703	9.745	9.639	9.735			9.705
	CCSD=FULL					9.395									9.719	9.764	9.644	9.752			9.719
	CCSD(T)					9.403		9.554					9.601	9.547	9.750	9.798	9.674	9.787	9.811	9.750	9.752
	CCSD(T)=FULL					9.409							9.609	9.551	9.766	9.817	9.679	9.803	9.829		9.766
		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	8.982	8.926	9.055	8.984	9.105	9.107			9.047
density functional	B3LYP	9.756	9.729	9.843	9.811	9.904	9.896			9.945
density functional	PBEPBE									10.033
Moller Plesset perturbation	MP2	9.268	9.338	9.352	9.412	9.408	9.409			9.754

	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 CH3 (Methyl radical)

Calculated Ionization Energy for CH₃ (Methyl radical)