CCCBDB Ionization Energy page 2

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composite	G2	12.201
	G3	12.276
	G3B3	12.114
	G4	12.045
	CBS-Q	12.270

		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	daug-cc-pVTZ
hartree fock	HF	11.123	13.548	13.548	13.382	12.406	12.406	12.442	12.274	12.274	12.145		12.262	12.215	12.130	12.127	12.290	12.172	12.141	12.131	12.166
hartree fock	ROHF		13.171	13.548	12.910	11.870	11.870	11.876	11.755	12.274				11.705	11.551	12.127	12.291	12.172	12.141
density functional	LSDA	10.881	13.408	13.408	13.497	12.858	12.858	13.016	12.877	12.877	12.683			12.702	12.789		12.907	12.851		12.789
	BLYP	10.355	12.727	12.727	12.868	12.242	12.242	12.454	12.267	12.267	12.064		12.344	12.092	12.215					12.215
	B1B95	10.814	13.058	13.058	12.993	12.286	12.286	12.388	12.232	12.232	12.090		12.385	12.131	12.140		12.275	12.195
	B3LYP	10.931	13.266	13.266	13.300	12.601	12.601	12.752	12.582	12.582	12.405		12.625	12.442	12.503	12.523	12.639	12.571	12.550	12.503
	B3LYPultrafine					12.601							12.626	12.443	12.503		12.639	12.571
	B3PW91	10.974	13.364	13.364	13.289	12.572	12.572	12.669	12.531	12.531	12.380		12.533	12.427	12.429					12.429
	mPW1PW91	11.033	13.405	13.405	13.307	12.571	12.571	12.670	12.519	12.519	12.376		12.536	12.426	12.422		12.563	12.478		12.399
	M06-2X	11.033	13.451	13.451	13.343	12.531	12.531	12.628	12.534	12.534	12.344	12.496	12.503	12.367	12.455		12.506	12.502
	PBEPBE	10.417	12.855	12.855	12.896	12.244	12.244	12.410	12.241	12.241	12.075		12.303	12.107	12.188		12.318	12.269		12.188
	PBEPBEultrafine					12.244							12.303	12.107	12.188		12.318	12.269
	PBE1PBE	10.927	13.326	13.326	13.243	12.504	12.504	12.607	12.453	12.453	12.314		12.480	12.359	12.369		12.500	12.428
	HSEh1PBE	10.923	13.315	13.315	13.239	12.501	12.501		12.454	12.454	12.308		12.483	12.352	12.371		12.496	12.428
	TPSSh		13.188	13.188	13.119	12.413	12.413	12.518	12.379		12.224		12.409	12.277	12.296		12.415	12.354
	wB97X-D			13.367		12.545		12.627		12.486			12.449	12.853	12.324			12.368
	B97D3		13.147			12.399		12.534		12.383		12.386	12.430		12.308			12.380			12.377
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	7.855	11.188	11.188	11.454	11.516	11.516	11.599	11.414	11.414	11.521		11.437	11.330	11.578	11.664	11.607	11.688	11.711	11.578
	MP2=FULL	7.853	11.185	11.185	11.451	11.514	11.514	11.598	11.417	11.417	11.520		11.441	11.328	11.575	11.677	11.606	11.679	11.723	11.575
	ROMP2					11.742	11.742	11.874	11.642	11.642	11.762		11.700	11.545	11.857		11.891
	MP3					12.120		12.319					11.969	11.854	12.085
	MP3=FULL					12.118		12.189					11.973	11.851	12.071
	MP4		11.482			11.710				11.551			11.595	11.490	11.727		11.806	11.860
	MP4=FULL					11.709				11.553				11.489	11.719		11.804	11.844
	B2PLYP	9.849	12.546	12.546	12.749	12.198	12.198	12.330	12.141	12.141	12.058		12.190	12.026	12.141		12.254	12.229
	B2PLYP=FULL	9.848	12.545	12.545	12.748	12.197	12.197	12.329	12.141	12.141	12.057		12.191	12.025	12.138		12.253	12.223
Configuration interaction	CID		12.583	12.583	12.614	12.061			11.907
Configuration interaction	CISD		12.561	12.561	12.617	12.060			11.904
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		12.320	12.320	12.475	11.967	11.967	12.075	11.818	11.818	11.925		11.867	11.723	11.986		12.027	12.108		11.986
Quadratic configuration interaction	QCISD(T)					11.876							11.776	11.630	11.901		11.957	12.039
Coupled Cluster	CCD		12.376	12.376	12.480	11.972	11.972	12.049	11.823	11.823	11.927		11.850	11.733	11.976		11.999	12.083
	CCSD					11.978							11.875	11.734	11.995	12.087	12.031	12.115	12.134
	CCSD=FULL					11.976							11.879	11.733	11.983	12.096	12.029	12.093	12.141
	CCSD(T)					11.879				11.723			11.780	11.634	11.906	12.011	11.958	12.043	12.064	11.906
	CCSD(T)=FULL					11.878							11.783	11.632	11.893	12.017	11.956	12.020	12.069
		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	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	13.615	12.564	13.524	12.448	13.412	13.410			12.150
density functional	LSDA	13.635	12.978	13.594	12.958	13.558	13.547
	B1B95	13.356	12.607	13.161	12.441	13.027	13.013
	B3LYP	13.552	12.802	13.477	12.758	13.379	13.362			12.543
	PBEPBE									12.234
Moller Plesset perturbation	MP2	11.428	11.473	11.396	11.489	11.360	11.353			11.609

	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 O2 (Oxygen diatomic)

Calculated Ionization Energy for O₂ (Oxygen diatomic)