CCCBDB Ionization Energy page 2

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composite	G2	8.962
	G3	9.071
	G3B3	9.063
	G3MP2	13.802
	G4	9.023
	CBS-Q	8.951

		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	aug-cc-pCVTZ	daug-cc-pVTZ
hartree fock	HF	3.804	6.789	6.789	6.593	5.433	6.786	6.913	6.987	6.987	6.822		6.955	6.989	6.999	7.003	6.970	6.994	7.002	6.996	10.781
hartree fock	ROHF		7.143	7.143	6.970	7.189	7.189	7.312	7.389	7.389			7.360	7.383	7.407	7.412	7.364	7.402	7.412	7.315
density functional	LSDA	7.922	10.068	10.068	9.871	9.950	9.950	10.069	10.174	10.174	9.968		10.152	10.109	10.177		10.095	10.168		10.171
	BLYP	6.810	8.940	8.940	8.764	8.843	8.843	8.990	9.060	9.060	8.857		9.066	9.021	9.079					9.075
	B1B95	5.179	8.738	8.738	8.605	6.928	6.961	7.863	8.888	8.888	8.737		8.844	7.097	8.857		8.826	8.853		8.849
	B3LYP	5.317	8.850	8.850	8.662	7.803	8.759	8.891	8.960	8.960	8.773		8.959	8.931	8.976	8.977	8.923	8.971	8.978	8.971
	B3LYPultrafine		8.850			8.759	8.759	8.891	8.960				8.959	8.931	8.976		8.923	8.971		8.971
	B3PW91	6.741	9.028	9.028	8.841	8.948	8.948	9.046	9.110	9.110	8.960		9.101	9.089	9.128					9.113
	mPW1PW91	5.477	8.944	8.944	8.758	8.872	8.872	8.975	9.030	9.030	8.887		9.030	9.014	9.055		8.997	9.049		9.042
	M06-2X	6.127	8.502	12.804	8.331	8.472	8.472	8.605	8.684	8.684	8.503		8.676	8.665	8.693		8.653	8.691		8.691
	PBEPBE	7.148	9.302	9.302	9.135	9.226	9.226	9.345	9.406	9.406	9.238		9.408	9.382	9.429		9.373	9.424		9.418
	PBEPBEultrafine		9.302			9.226	9.226	9.345	9.406				9.408	9.382	9.429		9.373	9.424		9.418
	PBE1PBE	6.606	8.943	8.943	8.763	8.879	8.879	8.984	9.045	9.045	8.895		9.039	9.029	9.065		9.011	9.058		9.053
	HSEh1PBE	6.601	9.417	8.941	8.761	8.878	8.878	8.904	9.046	9.046	8.893		9.040	9.028	9.448		9.010	9.058		9.054
	TPSSh		8.929	8.929	8.782	8.895	8.895	8.992	9.039				9.044	9.025	9.071		9.006	9.063		9.055
	wB97X-D			12.603		12.635		12.733		12.676			12.656	12.733	12.664			11.174
	B97D3		8.889			8.846		8.958		9.006		9.027	9.032		9.044			9.044
		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	aug-cc-pCVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	5.762	8.380	8.380	8.220	11.079	8.641	8.760	11.297	8.859	8.830		8.843	8.796	9.028	9.091	8.808	9.042	9.099	9.047
	MP2=FULL	5.765	8.380	8.380	8.220	8.665	8.665	8.783	8.878	8.878	8.887		8.861	8.812	9.131	9.155	8.826	9.180	9.166	9.076
	ROMP2																			8.991
	MP3					8.587		6.465					8.764	8.747	8.946					8.960
	MP3=FULL					6.523		6.657					8.779	8.760	9.053					8.983
	MP4		8.429			8.770				8.949			8.946	8.892	9.141		8.906	9.150		9.158
	MP4=FULL		8.428			8.795				8.969				8.905	9.254		8.921	9.302		9.192
	B2PLYP	6.306	8.663	8.663	8.487	8.684	8.684	8.807	8.886	8.886	8.753		8.882	8.848	8.951		8.845	8.952		8.954
	B2PLYP=FULL	6.307	8.663	8.663	8.487	8.692	8.692	8.814	8.892	8.892	8.770		8.887	8.852	8.981		8.851	8.992		8.963
Configuration interaction	CID		7.899	7.899	7.715	8.120			8.293											8.436
Configuration interaction	CISD		7.986	7.986	7.805	8.199			8.359											8.502
		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	aug-cc-pCVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.073	8.073	7.895	8.323	8.323	8.415	8.484	8.484	8.477		8.479	8.448	8.642		8.452	8.648		8.653
Quadratic configuration interaction	QCISD(T)					8.608							8.775	8.724	8.974		8.737	8.984		8.991
Coupled Cluster	CCD		7.952	7.952	7.768	8.202	8.202	8.298	8.380	8.380	8.359		8.365	8.349	8.528		8.354	8.535		8.541
	CCSD					8.266							8.424	8.398	8.591	8.639	8.403	8.597	8.642	8.602
	CCSD=FULL					8.293							8.445	8.412	8.709	8.714	8.419	8.755	8.720	8.633
	CCSD(T)					8.581							8.749	8.700	8.949	9.014	8.714	8.960	9.018	8.966
	CCSD(T)=FULL					8.610							8.772	8.715	9.071	9.094	8.731	9.121	9.101	9.001
		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	aug-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	6.716	6.854	6.655	6.849	6.733	6.722			10.780
density functional	B3LYP	8.512	8.581	8.478	8.610	8.797	8.758			8.972
density functional	PBEPBE									9.550
Moller Plesset perturbation	MP2	8.088	8.467	8.193	8.626	8.312	8.315			11.313

	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 B2 (Boron diatomic)

Calculated Ionization Energy for B₂ (Boron diatomic)