CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	10.428

		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		12.669	10.898		10.937	10.937	11.087	10.949	10.949	10.479		11.152	10.996	10.665	10.610	11.184	10.754	10.636	10.748
density functional	LSDA	8.673	11.291	10.603	11.986	10.934	10.934	11.224	11.061	11.061	10.677			10.930	10.956		11.280
	BLYP	8.246	10.643	10.038	11.326	10.362	10.362	10.719	10.518	10.518	10.110			10.357	10.409
	B1B95	9.267		10.496	12.109	10.698	10.698	10.928	10.765	10.765	10.386			10.716	10.602		10.987	10.711
	B3LYP	9.166	11.415	10.570	12.096	10.836	10.836	11.127	10.943	10.943	10.529		11.157	10.845	10.795	10.793	11.180	10.923	10.840
	B3LYPultrafine					10.835												10.923
	B3PW91	9.210	11.493	10.618	12.128	10.828	10.828	11.054	10.909	10.909	10.528			10.849	10.750
	mPW1PW91	9.365	11.604	10.669	12.239	10.865	10.865	11.092	10.939	10.939	10.557			10.887	10.772
	M06-2X			10.855		10.954						10.819
	PBEPBE	8.311	10.780	10.132	11.427	10.404	10.404	10.703	10.525	10.525	10.167			10.412	10.419
	PBE1PBE					10.802
	HSEh1PBE		11.521			10.801		11.034							10.722
	TPSSh					10.683		10.918			10.400				10.624
	wB97X-D			10.629		10.845		11.066		10.908			11.057	11.389	10.705			10.800
	B97D3		10.943			10.487		10.753		10.593		10.469	10.762		10.456			10.579		10.574
		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	5.177	9.508	8.760	10.390	9.441	9.441	9.713	9.437	9.437	9.531		9.663	9.383	9.745		9.912	9.955
	MP2=FULL	5.172	9.501	8.753	10.384	9.433	9.433	9.705	9.431	9.431	9.521			9.378	9.739			9.946
	MP3					10.443
	MP3=FULL					10.428		10.665
	MP4					9.235
	B2PLYP					10.218									10.326
	B2PLYP=FULLultrafine					10.215								10.187	10.322
Configuration interaction	CID		11.182	10.073	12.026	10.471			10.467
Configuration interaction	CISD		11.069	10.038	11.914	10.447			10.444
		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			9.663		10.176	10.176	10.455	10.192	10.192	10.145			10.147	10.370
Quadratic configuration interaction	QCISD(T)					9.906								9.858	10.145		10.410	10.386
Coupled Cluster	CCD		10.803	9.804	11.681	10.277	10.277	10.526	10.278	10.278	10.134			10.252	10.412		10.718	10.602
	CCSD					10.239
	CCSD(T)					9.931								9.879	10.167		10.429	10.405
		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		11.255		11.170					10.514
density functional	B3LYP	12.371	11.145	12.308	11.097	12.441	12.300			10.711
density functional	PBEPBE									10.362
Moller Plesset perturbation	MP2	10.868	9.674	10.716	9.670	11.072	11.100			9.725

	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 OClO (Chlorine dioxide)