CCCBDB Ionization Energy page 2

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semi-empirical	PM3
semi-empirical	PM6
composite	G1	6.190
	G2MP2	6.208
	G2	6.173
	G3B3	6.196
	G3MP2	6.265
	G4	6.065

		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
hartree fock	HF	4.014	5.118	5.108	5.128	5.122	5.122	5.122	5.119	5.119	5.119		5.119
density functional	LSDA	5.937	6.133	6.615	6.670	6.638	6.638	6.638	6.648	6.648	6.635
	BLYP	5.284	6.103	6.063	6.092	6.062	6.062	6.062	6.070	6.070	6.061
	B1B95			5.885	226.304			5.908	5.911	5.911
	B3LYP	5.352		6.148	6.179	6.151	6.151	6.150	6.156	6.156	6.148		6.146
	B3PW91	5.220	6.023	5.983	6.032	6.005	6.005	6.005	6.006	6.006	6.004
	mPW1PW91	5.168	6.012	5.973	6.011	5.983	5.983	5.983	5.983	5.983	5.983
	M06-2X			6.314
	PBEPBE	5.298	6.113	6.068	6.111	6.079	6.079	6.078	6.083	6.083	6.077
	PBE1PBE					6.003
	TPSSh					5.978		5.978			5.979				5.964
	wB97X-D			6.017		6.074		6.074		6.072			6.061	6.074	6.058
	B97D3		6.576			6.549		6.549		6.543		6.457	6.533		6.537
		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
Moller Plesset perturbation	MP2	4.441	5.499	5.595	5.511	5.659	5.659	5.660	5.779	5.779	5.796		5.520
	MP2=FULL	4.445	5.504	5.631	5.511	5.659	5.659	5.660	5.782	5.782	5.796
	MP3							5.812
	MP3=FULL					5.812		5.812
	MP4		5.782			5.871				5.955
	B2PLYP														5.954
Configuration interaction	CID		5.830			5.858
Configuration interaction	CISD		5.831			5.865
		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
Quadratic configuration interaction	QCISD		5.831		5.816	5.884	5.884	5.885	5.935	5.935	5.927
Quadratic configuration interaction	QCISD(T)					5.897
Coupled Cluster	CCD		5.830		5.815	5.876	5.876	5.877	5.917	5.917	5.914
	CCSD					5.884
	CCSD(T)					5.897
		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

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	5.295		5.295		5.311	5.153			5.119
density functional	B3LYP	6.109		6.109		6.439	6.208			6.146
density functional	PBEPBE									6.076
Moller Plesset perturbation	MP2	5.694		5.694		5.690	5.888			5.623

	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 Ca (Calcium atom)