CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	8.469

		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			6.019						6.449				6.590	6.631
density functional	LSDA													9.658
	BLYP			8.510
	B3LYP									8.597				8.741
	B3LYPultrafine												8.802
	mPW1PW91													8.483
	M06-2X		7.924	8.266
	PBEPBE													8.751
	PBE1PBE			8.230
	HSEh1PBE	7.851		8.237	8.469							8.478
	TPSSh			8.195	8.416			8.291				8.429
	wB97X-D		7.759	8.201	8.441		8.293			8.252	8.441	8.411	8.460
	B97D3	7.922		8.251	8.481		8.357		8.553	8.314		8.475	8.535
		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			7.822		7.886				7.876				8.291
	MP2=FULL												8.496
	MP3=FULL			7.686	7.993
	MP4											8.237
	B2PLYP			8.175								8.504
		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
Quadratic configuration interaction	QCISD													8.135
Coupled Cluster	CCSD(T)													8.210
		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									6.597
density functional	B3LYP									8.746
density functional	PBEPBE									8.752
Moller Plesset perturbation	MP2									8.274

	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 LiO (lithium oxide)