CCCBDB Ionization Energy page 2

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		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			4.076						4.148				4.080	4.080
density functional	LSDA													5.594
	BLYP			5.122										5.099
	B3LYP									5.208				5.167
	B3LYPultrafine												5.169
	B3PW91													4.966
	mPW1PW91													4.968
	M06-2X		5.196	5.287
	PBEPBE													5.096
	PBE1PBE			5.022
	HSEh1PBE	5.010		5.026	5.026							5.007
	TPSSh			5.035	5.035			5.026				5.015
	wB97X-D		4.785	4.850	4.849		4.863			4.899	5.178	4.843	4.843
	B97D3	5.110		5.092	5.092		5.108		5.097	5.128		5.087	5.083
		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			4.555		4.583								4.661
	MP2=FULL													4.675
	MP3=FULL			4.731	4.732
		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													4.876
Quadratic configuration interaction	QCISD(T)													4.876
Coupled Cluster	CCD													4.871
Coupled Cluster	CCSD(T)													4.876
		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									4.099
density functional	B3LYP									5.190
density functional	PBEPBE									5.120

	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 NaLi (lithium sodium)