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	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	9.855	10.842	10.842	7.804	7.834	7.835	6.496	5.985	5.987	7.896		6.074				6.231
hartree fock	ROHF		10.836	10.836	7.795	7.806	7.806	6.482	5.983	5.983
density functional	LSDA	149.822	9.661	9.664	18.628	18.638	18.638	8.930	7.749	7.749	8.291
	BLYP	146.846	9.376	9.376	19.551	17.761	20.924	8.316	30.767	30.767	24.932
	B3LYP		9.918	9.918	8.470	8.478	8.478	8.138	7.515	7.515	8.528		7.873
	B3PW91	38.259	9.566	9.566	7.835	7.843	7.843	7.969	6.965	6.965	7.872
	mPW1PW91	8.407	20.184	20.184	7.888	7.874	7.874	7.861	6.927	6.927	7.906
	M06-2X			11.871
	PBEPBE	-48.853	9.214	9.234	5.064	21.804	21.804	8.249	7.149	7.149	4.000
	PBE1PBE					17.822
	TPSSh					7.916		7.886			7.860				7.726
	wB97X-D			10.823		6.254		7.636		6.669			7.510	7.636	7.578	7.613
	B97D3		8.743			17.500		7.831		6.571		7.739	7.569		7.692	7.752
		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	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	9.496	9.408	9.408	6.920	7.006	7.006	7.413	5.037	6.314	6.865		4.622
	MP2=FULL	9.115	9.152	9.152	6.562	6.824	6.824	7.457	6.338	6.338	6.832
	MP3							7.704
	MP3=FULL					7.809		7.015
	MP4		9.559			7.540				6.293
	B2PLYP														7.647
Configuration interaction	CID		9.664	9.664	7.525	7.523			6.229
Configuration interaction	CISD		9.376	9.376	7.536	7.545			6.238
		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	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.630	8.630	7.640	7.657	7.657	7.400	6.273	6.273
Quadratic configuration interaction	QCISD(T)					7.664
Coupled Cluster	CCD		9.374	9.374	7.625	7.627	7.627	7.245	6.254	6.254	7.482
Coupled Cluster	CCSD					7.656
		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	aug-cc-pVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	6.595		6.595		6.490	6.660			6.194
density functional	B3LYP	8.204		8.204		7.826	8.271			8.044
density functional	PBEPBE									8.160
Moller Plesset perturbation	MP2	7.252		7.252		6.823	7.341			4.615

	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 Cu (Copper atom)