National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
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IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AsH₂ (Arsenic dihydride)

Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.

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Ionization Energies in eV

Methods with predefined basis sets

composite	G2	9.347
	G3B3	9.489
	G4	9.472
	CBS-Q	9.377

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Ionization Energies in eV

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	6.968	8.957	8.909	9.143	8.977	8.967	8.985	8.948	8.940	8.993		8.934	8.944	8.949	8.950	8.950	8.950	8.948	8.949
density functional	LSDA	8.102		9.924	10.098	9.988	9.999	10.036	10.011	10.022	10.009			9.990	10.025		10.025	10.023
	BLYP	7.464	9.150	9.176	9.346	9.245	9.248	9.305	9.291	9.294	9.253			9.247	9.295
	B1B95	7.698		9.290	9.493	9.363	9.564	9.395	9.355	9.356	9.375			9.348	9.354		9.370	9.355
	B3LYP	7.680	9.394	9.404	9.589	9.472	9.473	9.515	9.496	9.497	9.481		9.489	9.468	9.498	9.502	9.504	9.497	9.495
	B3LYPultrafine					9.472												9.497
	B3PW91	7.799	9.505	9.508	9.687	9.566	9.568	9.592	9.555	9.556	9.579			9.549	9.562
	mPW1PW91	7.793	9.504	9.503	9.686	9.563	9.564	9.592	9.554	9.554	9.576			9.546	9.562		9.564	9.564
	M06-2X			9.369		9.475						9.456
	PBEPBE	7.672	9.359	9.378	9.546	9.445	9.449	9.492	9.460	9.462	9.454			9.435	9.466		9.473	9.469
	PBEPBEultrafine					9.445
	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		9.440
		STO-3G	3-21G	3-21G*	6-31G	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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.762	8.916	9.133	9.120	9.186	9.215	9.240	9.185	9.229	9.318		9.265	9.231	9.399		9.310	9.428	9.461
	MP2=FULL	6.759	8.913	9.131	9.107	9.205	9.236	9.260	9.228	9.275	9.352			9.229	9.390	9.432	9.307	9.420	9.449
	MP3					9.169
	MP4		8.852			9.155				9.208					9.402
	B2PLYP=FULLultrafine					9.331								9.333	9.406			9.417
Configuration interaction	CID		8.853	9.058	9.058	9.119			9.116
	CISD		8.851	9.063	9.055	9.123			9.121
		STO-3G	3-21G	3-21G*	6-31G	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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.835	9.070	9.039	9.128	9.153	9.177	9.130	9.169	9.285			9.155	9.348		9.249	9.378
	QCISD(T)					9.136								9.166	9.379		9.273
Coupled Cluster	CCD		8.838	9.063	9.043	9.122	9.150	9.175	9.123	9.166	9.273			9.154	9.334		9.241	9.363
	CCSD					9.126								9.154	9.346
	CCSD(T)					9.135								9.166	9.379	9.437	9.272	9.415	9.452
	CCSD(T)=FULL					9.147								9.163	9.368		9.268	9.405
		STO-3G	3-21G	3-21G*	6-31G	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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ

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Ionization Energies in eV

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	9.119		9.118		9.164	9.097			8.945
density functional	B3LYP	9.632		9.635		9.622	9.587			9.493
	PBEPBE									9.461
Moller Plesset perturbation	MP2	9.073		9.073		9.090	9.032			9.402

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.