CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	10.114

		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-pVTZ	daug-cc-pVTZ
hartree fock	HF			9.285						9.507				9.134
density functional	BLYP			9.573
	B3LYP									10.356
	B3LYPultrafine												10.130
	M06-2X		10.067	10.089					10.164
	PBE1PBE			9.852
	HSEh1PBE	10.397		9.854	10.244							9.891
	TPSSh			9.795	10.201			9.583				9.866
	wB97X-D		9.874	9.953	10.331		10.273			10.289	10.507	9.964	10.037
	B97D3	10.045		9.677	10.118		10.017		9.844	10.083		9.776	9.885	9.878
		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-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2			9.607		9.853				10.002
	MP2=FULL												10.032
	MP3=FULL			9.746	10.122
	MP4											9.907
	B2PLYP			9.757								9.891
	B2PLYP=FULLultrafine			9.753							9.996	9.889
		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-pVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF									9.023
density functional	B3LYP									9.990
density functional	PBEPBE									9.754
Moller Plesset perturbation	MP2									9.841

	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 SF2 (sulfur difluoride)

Calculated Ionization Energy for SF₂ (sulfur difluoride)