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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	6.435	9.912	9.932	9.944	9.920	9.920	9.956	9.917	9.917	9.854		9.893	9.910	9.866	9.868	9.931	9.874	9.870	9.871
density functional	LSDA	9.162	11.902	11.874	11.957	11.884	11.884	11.983			11.834			11.868	11.932		11.952
	BLYP	8.196	10.896	10.873	10.974	10.904	10.904	11.037	10.982	10.982	10.851			10.877	10.960
	B1B95	8.472		11.135	11.170	11.120	11.120	11.195	11.145	11.145	11.064			11.105	11.116
	B3LYP	8.381	11.127	11.120	11.194	11.131	11.131	11.234	11.182	11.182	11.077		11.200	11.107	11.159	11.170	11.202	11.178	11.176
	B3LYPultrafine					11.131												11.178
	B3PW91	8.514	11.250	11.234	11.267	11.199	11.199	11.267	11.226	11.226	11.136			11.191	11.190
	mPW1PW91	8.464	11.219	11.203	11.236	11.168	11.168	11.238	11.196	11.196	11.102			11.157	11.154
	M06-2X			11.218		11.185
	PBEPBE	8.430	11.134	11.102	11.176	11.100	11.100	11.202	11.154	11.154	11.038			11.083	11.121
	PBE1PBE					11.147
	TPSSh					11.109		11.180			11.041				11.106
	wB97X-D			11.209		11.159		11.223		11.179			11.169	11.959	11.133			11.144
	B97D3		11.098			11.027		11.118		11.076		11.069	11.087		11.036			11.057
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	7.636	10.633	10.947	10.816	11.009	11.009	11.101	11.008	11.007	11.245		11.042	11.029	11.324		11.249	11.405
	MP2=FULL	7.635	10.635	10.951	10.818	11.015	11.015	11.106	11.014	11.014	11.269			11.037	11.335			11.408
	MP3					10.718
	MP3=FULL					10.718		10.790
	MP4		10.682			10.905				10.909
	B2PLYP					10.980									11.104
Configuration interaction	CID		10.268	10.458	10.394	10.525			10.518
Configuration interaction	CISD		10.225	10.390	10.328	10.491			10.492
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		10.198	10.325	10.297	10.547	10.547	10.627	10.569	10.569	10.810			10.584	10.875
Quadratic configuration interaction	QCISD(T)					10.629								10.666	10.991		10.888	11.074
Coupled Cluster	CCD		10.330	10.537	10.485	10.660	10.660	10.737	10.658	10.658	10.909			10.678	10.968		10.880	11.038
	CCSD					10.547
	CCSD(T)													10.671	10.999		10.895	11.082
	CCSD(T)=FULL					10.639
		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	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	9.962	9.893	9.929	9.885	10.053	10.028			9.877
density functional	B3LYP	11.251	11.134	11.185	11.100	11.296	11.311			11.172
density functional	PBEPBE									11.133
Moller Plesset perturbation	MP2	10.903	11.038	10.886	11.045	10.999	11.020			11.353

	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 OCS (Carbonyl sulfide)