CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	8.539

		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	4.844	9.069	7.979	9.530	7.987	7.987	8.143	7.983	7.983	8.006		8.138	8.065	8.112	8.134	8.253	8.177	8.153	8.176
density functional	LSDA	5.600	5.511	8.620	9.282	8.783	8.783	8.985	8.829	8.829	8.768			8.805	8.907		9.028	8.973
	BLYP	4.995	8.272	7.990	8.642	8.167	8.167	8.399	8.216	8.216	8.155			8.174	8.295
	B1B95	5.341		8.160	8.893	8.287	8.287	8.462	8.309	8.309	8.268			8.318	8.374		8.508	8.441
	B3LYP	5.341	8.616	8.270	8.986	8.423	8.423	8.626	8.454	8.454	8.407		8.589	8.445	8.535	8.565	8.674	8.610	8.591
	B3LYPultrafine					8.423
	B3PW91	5.444	8.705	8.352	9.046	8.477	8.477	8.649	8.503	8.503	8.466			8.516	8.579
	mPW1PW91	5.458	8.724	8.357	9.073	8.485	8.485	8.659	8.511	8.511	8.475			8.521	8.583
	M06-2X			8.201		8.281						8.411
	PBEPBE	5.150	8.450	8.160	8.801	8.319	8.319	8.524	8.360	8.360	8.313			8.340	8.435
	PBE1PBE					8.450
	HSEh1PBE		8.678			8.444		8.622							8.547
	TPSSh					8.446		8.618			8.441				8.554
	wB97X-D			8.274		8.393		8.564		8.421			8.529	8.564	8.474			8.533
	B97D3		8.474			8.296		8.479		8.338		8.441	8.445		8.399			8.469		8.469
		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	3.093	5.875	7.335	6.054	7.370	7.370	7.651	7.412	7.412	7.870		7.573	7.300	8.000	8.120	8.035	8.128	8.169
	MP2=FULL	3.079	5.865	7.327	7.664	7.367	7.367	7.647	7.412	7.412	7.866			7.302	7.996	8.112			8.159
	MP3					7.778
	MP3=FULL					7.774
	MP4		4.752			7.112				7.127					7.938
	B2PLYP					8.084									8.294
	B2PLYP=FULLultrafine					8.082								8.127	8.291
Configuration interaction	CID		7.930	7.623	8.328	7.758			7.800
Configuration interaction	CISD		7.882	7.601	8.296	7.719			7.769
		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		7.830	7.508	8.129	7.769	7.769	7.964	7.766	7.766	8.105			7.882	8.236
Quadratic configuration interaction	QCISD(T)					7.736								7.847	8.208		8.210	8.337
Coupled Cluster	CCD		7.841	7.572	8.233	7.677	7.677	7.935	7.725	7.725	8.117			7.849	8.250		8.054	8.362
	CCSD					7.817
	CCSD(T)														8.216			8.344
	CCSD(T)=FULL					7.725
		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	9.704	8.176	9.515	8.131	9.606	9.353			8.116
density functional	B3LYP	9.220	8.590	9.053	8.543	9.118	8.960			8.549
density functional	PBEPBE									8.453
Moller Plesset perturbation	MP2	6.274	7.517	6.231	7.501	7.799	6.235			8.048

	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 PO (Phosphorus monoxide)