CCCBDB Ionization Energy page 2

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		STO-3G	3-21G	3-21G*	6-31G	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-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF					5.953						5.947					5.645
density functional	LSDA	6.133			7.403	7.414		7.507
	BLYP					6.059
	B3LYP											6.889
	B3LYPultrafine															7.017
	M06-2X			6.043		6.787
	PBE1PBE					6.834
	HSEh1PBE		6.416			6.836								6.383
	TPSSh					6.305	6.367			6.315				6.409
	wB97X-D			6.203		6.042	6.114		6.150			6.108	6.114	6.165		6.167
	B97D3		6.238			6.083	6.152		6.164		6.187	6.148		6.190		6.197
		STO-3G	3-21G	3-21G*	6-31G	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-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2					5.828		6.002				6.617
	MP2=FULL														6.948
	MP3=FULL					5.928	7.160
	MP4													7.392
	B2PLYP					6.828								6.978
		STO-3G	3-21G	3-21G*	6-31G	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-pVDZ	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									5.609
density functional	B3LYP									6.268
density functional	PBEPBE									6.420
Moller Plesset perturbation	MP2									5.984

	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 Be2 (Beryllium diatomic)

Calculated Ionization Energy for Be₂ (Beryllium diatomic)