CCCBDB Ionization Energy page 2

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composite	G3B3	9.489
composite	G4	9.472

		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									8.934				8.949
density functional	BLYP			9.245
	B3LYP									9.489
	B3LYPultrafine												9.497
	M06-2X		9.369	9.475
	PBE1PBE			9.536
	HSEh1PBE	9.461		9.522								9.520
	TPSSh							9.537
	wB97X-D		9.345	9.395	9.422		9.373			9.377	9.422	9.371	9.370
	B97D3	9.313		9.396	9.436		9.407		9.433	9.407		9.435	9.440
		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			9.186		9.185				9.265
Moller Plesset perturbation	MP2=FULL												9.420
		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									8.945
density functional	B3LYP									9.493
density functional	PBEPBE									9.461
Moller Plesset perturbation	MP2									9.402

	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 AsH2 (Arsenic dihydride)

Calculated Ionization Energy for AsH₂ (Arsenic dihydride)