CCCBDB Ionization Energy page 2

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semi-empirical	AM1
	PM3
	PM6
composite	G2	12.718
	G3	12.732
	G3B3	12.738
	G4	14.473
	CBS-Q	12.804

		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z
hartree fock	HF	9.182	11.915	11.915		11.938	11.938	12.027	12.040	11.966	11.722		11.940	11.812	11.983	11.803	11.780	11.927	11.818	11.785	11.803
density functional	BLYP	9.138	12.349	12.349	12.903	12.351	12.351	12.751	12.593	12.593	12.211				12.367	12.550					12.550
	B1B95	9.778	13.030	13.030	13.383	12.529	12.640	12.750	12.789	12.789	12.364				12.663	12.562		12.674	12.614		12.562
	B3LYP	9.778	12.958	12.958	13.385	12.718	12.718	13.023	12.904	12.904	12.556		12.958	12.861	12.734	12.824	12.845	12.932	12.894	12.872	12.824
	B3LYPultrafine					12.718													15.032
	B3PW91	9.790	13.023	13.023	13.349	12.645	12.645	12.880	12.800	12.800	12.480				12.676	12.687					12.687
	mPW1PW91	9.853	13.035	13.066	13.360	12.601	12.601	12.836	12.742	12.768	12.457				12.634	12.630					12.630
	M06-2X			13.259		12.714
	PBEPBE	9.160	12.451	12.451	12.916	12.313	12.313	12.653	12.519	12.519	12.175			12.508	12.347	12.461					12.461
	PBE1PBE					12.549
	HSEh1PBE		12.993			12.566		12.807								12.616
	TPSSh					12.530		12.780			12.370					12.600
	wB97X-D			13.114		12.652		12.866		12.782			12.733		12.949	12.609			12.644
	B97D3		12.562			12.298		12.589		12.479		12.475				12.390			12.465
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2	8.867	12.722	12.746	13.202	12.047	11.988	12.646	12.470	12.405	12.414		12.544	12.666	12.327	12.638	12.682	12.598	12.763	12.737	12.638
	MP2=FULL	8.125	12.748	12.724	13.204	12.459	12.400	12.281	12.409	12.409	11.888				12.328	12.128	12.688	14.094		12.233
	MP3					12.575
	MP3=FULL					12.574		12.763
	MP4		12.551			11.979				12.344						12.539
	B2PLYP					12.488										12.613
Configuration interaction	CID		12.795	12.795	13.082	11.956			12.473
Configuration interaction	CISD		12.441	12.441	12.834	12.325			12.354
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z
Quadratic configuration interaction	QCISD		12.062	12.062	12.581	12.176	12.176	12.411	12.255	12.255	12.220				12.166	12.434					12.434
Quadratic configuration interaction	QCISD(T)					12.257									12.216	12.469		12.513	12.614
Coupled Cluster	CCD		12.807	12.807	13.122	12.184	12.547	12.345		12.558	12.525				12.486	12.254		12.715	12.827
	CCSD					12.336
	CCSD(T)					12.297									12.250	12.512	12.650	12.543	12.654	12.706	12.512
	CCSD(T)=FULL					12.297											12.659			12.712
		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	Def2TZVPP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z

		daug-cc-pVDZ	daug-cc-pVTZ	daug-cc-pVQZ	Sadlej_pVTZ	CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF						11.979		11.917
density functional	B3LYP					13.498	12.901	13.438	12.903	13.452	13.434
Moller Plesset perturbation	MP2					13.131	12.505	13.093	12.518	13.070	13.129

	Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for FO (Oxygen monofluoride)