CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	7.772
	G3	7.908
	G3B3	7.947
	G4	7.934
	CBS-Q	7.918

		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	4.503	9.294	7.923	9.197	7.957	7.957	7.959		7.894	7.750		7.865	7.851	7.761	7.734	7.878	7.776	7.740	7.774
density functional	LSDA	5.089	2.424	8.514	8.907	8.504	8.504	8.527	8.496	8.496	8.425			8.455	8.463		8.510	8.469
	BLYP	4.451	8.302	7.847	8.255	7.865	7.865	7.913	7.887	7.887	7.790			7.794	7.824
	B1B95	4.735		8.023	8.566	8.006	8.025	8.042	8.018	8.018	7.922			7.971	7.921
	B3LYP	4.828	8.658	8.126	8.608	8.134	8.134	8.164	8.131	8.131	8.042		8.108	8.066	8.067	8.058	8.132	8.084	8.065
	B3LYPultrafine					8.134
	B3PW91	4.947	8.772	8.236	8.681	8.205	8.205	8.213	8.176	8.176	8.110			8.163	8.127
	mPW1PW91	4.970	8.767	8.241	8.711	8.186	8.186	8.197	8.162	8.190	8.116			8.139	8.105
	M06-2X			8.060		8.059
	PBEPBE	4.633	8.507	8.047	8.436	8.044	8.044	8.072	8.049	8.049	7.968			7.988	7.991
	PBE1PBE					8.190
	HSEh1PBE		8.750			8.180		8.192							8.102
	TPSSh					8.165		8.175			8.079				8.096
	wB97X-D			8.196		8.171		8.179		8.135			8.126	9.282	8.070			8.077
	B97D3		8.504			8.006		8.033		8.010		7.946	7.987		7.951			7.967
		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	2.703	6.667	7.029	6.607	7.238	6.961	6.977	7.224	6.985	7.550		7.040	7.084	7.377	7.634	7.542	7.434	7.659
	MP2=FULL	2.686	6.653	7.201	7.293	6.954	6.954	6.969	6.978	6.978	7.524			7.080	7.564	7.615			7.637
	MP3					7.239
	MP3=FULL					7.399
	MP4					6.952				7.234					7.645
	B2PLYP					7.788									7.862
Configuration interaction	CID		7.731	7.407	7.942	7.351			7.346
Configuration interaction	CISD			7.425	7.963	7.404			7.431
		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		7.942	7.462	7.845	7.455	7.463	7.469	7.443	7.435	7.784			7.554	7.813
Quadratic configuration interaction	QCISD(T)					7.396								7.505	7.796		7.702	7.864
Coupled Cluster	CCD		7.490	7.359	7.816	7.235	7.396	7.408	7.242	7.369	7.712			7.508	7.752		7.681	7.809
	CCSD					7.480
	CCSD(T)													7.504	7.766		7.669	7.861
	CCSD(T)=FULL					7.392
		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	9.335	7.991	9.250	7.907	9.421	9.233			7.700
density functional	B3LYP	8.696	8.174	8.610	8.100	8.750	8.622			8.032
density functional	PBEPBE									7.962
Moller Plesset perturbation	MP2	6.702	7.090	6.635	7.073	6.800	6.611			7.551

	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 PS (phosphorus sulfide)