CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	14.473

		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF			11.938						11.940					11.803	11.806
density functional	BLYP			12.351											12.550
	B1B95														12.562
	B3LYP									12.958					12.824
	B3LYPultrafine													15.032
	B3PW91														12.687
	mPW1PW91														12.630
	M06-2X		13.259	12.714
	PBEPBE														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	12.525		12.390		12.465
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2			12.459		12.470				12.544					12.638
	MP2=FULL												14.094
	MP3=FULL			12.574	12.763
	MP4											12.539
	B2PLYP			12.488								12.613
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD														12.434
Coupled Cluster	CCSD(T)														12.512
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF									11.812
density functional	B3LYP									12.861
density functional	PBEPBE									12.508
Moller Plesset perturbation	MP2									12.666

	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 FO (Oxygen monofluoride)