CCCBDB Ionization Energy page 2

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semi-empirical	PM3
semi-empirical	PM6
composite	G1	7.820
	G2MP2	7.814
	G2	7.833
	G3B3	7.171
	G4	7.178
	CBS-Q	7.960

		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	4.343	7.264	7.450	7.457	7.469	7.469	7.483	7.433	7.433	7.455		7.436	7.440	7.436	7.434	7.450	7.435	7.434	5.829
density functional	LSDA	0.263		8.474	8.398	8.472	8.472	8.497	8.479	8.441	8.421			8.467	8.474		8.488	8.475
	BLYP	4.709	7.440	7.698	7.625	6.579	7.702	7.740	7.722	7.722	7.683			7.699	7.711
	B1B95	4.599		7.883	7.885	7.956	7.956	7.982	7.902	7.902	7.933			7.889	7.880		7.908	7.883
	B3LYP	-0.102	7.642	7.890	7.833	7.897	7.897	7.925	7.901	7.901	7.880		7.885	7.890	7.893	7.891	7.914	7.896	7.891
	B3LYPultrafine					7.897												6.845
	B3PW91	-0.076	7.763	7.998	7.946	8.003	8.003	8.022	7.991	7.991	7.980			7.989	7.984
	mPW1PW91	5.053	7.753	7.986	7.937	7.995	7.995	8.015	7.983	7.983	7.971			7.978	7.976		7.993	7.978
	M06-2X			6.632
	PBEPBE	0.271	7.663	7.911	7.841	7.916	7.916	7.947	7.922	7.922	7.891			7.905	7.908		7.931	7.914
	PBE1PBE					7.966
	TPSSh										6.675
	wB97X-D			6.774		6.777		6.835		6.819			6.794	6.835	6.847			6.865
	B97D3		6.466			6.689		6.766		6.779		6.803	6.730		6.777			6.795
		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		7.169	7.733	7.370	6.289	7.716	7.732	6.305	7.691	7.778		7.764	7.723	7.868	7.899	7.758	7.879	7.906
	MP2=FULL		7.166	7.732	7.347	7.741	7.741	7.757	7.758	7.758	7.829			7.723	7.863	7.883	7.757	6.639	7.890
	MP3					7.761		6.014
	MP3=FULL					6.418		6.471
	MP4		7.097			7.759				7.734					7.914
	B2PLYP														6.698
Configuration interaction	CID		7.085	7.725	7.285	7.732			7.704
Configuration interaction	CISD		7.086	7.724	7.285	7.731			7.703
		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		7.087	7.737	7.287	7.739	7.739	7.754	7.711	7.711	7.804			7.724	7.868		7.768	7.878
Quadratic configuration interaction	QCISD(T)					7.746								7.733	7.898
Coupled Cluster	CCD		7.086	7.737	7.286	7.739	7.739	7.755	7.712	7.712	7.805			7.724	7.865		7.768	7.875
	CCSD					7.739								7.724	7.867
	CCSD(T)					7.746								7.733	7.898	7.927	7.781	7.909	7.931
	CCSD(T)=FULL					-580.891								7.731	7.887	7.908	7.778	7.898	7.913
		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	7.472		7.472		7.563	7.512			5.785
density functional	B3LYP	7.910		7.910		8.011	7.980			6.783
density functional	PBEPBE									6.678
Moller Plesset perturbation	MP2	7.363		7.363		7.426	7.386			6.578

	Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for Ge (Germanium atom)