CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	5.933

		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			4.739						5.130				4.789
hartree fock	ROHF			4.842
density functional	BLYP			5.626
	B3LYP									5.849
	B3LYPultrafine												5.720
	M06-2X		5.846	5.674
	PBE1PBE			6.017
	HSEh1PBE	5.501		5.487	5.484							5.468
	TPSSh			5.993	5.974			6.025				6.005
	wB97X-D		6.433	6.305	6.293		6.303			6.299	6.293	6.287	6.282
	B97D3	5.681		5.831	5.820		5.744		5.783	5.808		5.762	5.766
		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			5.530		5.520				5.594
	MP3=FULL			5.612	5.580
	B2PLYP			5.285								5.667
		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									4.821
density functional	B3LYP									5.734
density functional	PBEPBE									6.079
Moller Plesset perturbation	MP2									5.756

	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 Al2 (Aluminum diatomic)

Calculated Ionization Energy for Al₂ (Aluminum diatomic)