CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	9.711

		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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF			9.578						8.413					8.454
density functional	BLYP			9.523
	B3LYP									9.711
	B3LYPultrafine												9.803
	M06-2X		9.652	9.680
	PBE1PBE			9.628
	HSEh1PBE	9.624		9.619	9.678							9.695
	TPSSh			9.609	9.664			9.611				9.686
	wB97X-D		9.534	9.577	9.636		9.773			9.575	10.215	9.657	9.668
	B97D3	9.531		9.514	9.586		9.714		9.631	9.531		9.603	9.624
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2			9.208		9.431				9.198
	MP2=FULL													9.661
	MP3=FULL			9.129	9.196
	B2PLYP			9.465								9.657
		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	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									8.448
density functional	B3LYP									9.776
density functional	PBEPBE									9.741
Moller Plesset perturbation	MP2									9.593

	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 LiCl (lithium chloride)