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
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
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 MgS (magnesium sulfide)

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.

Original data displayed. Press to display differences.

Differences displayed. Press to display original data.

Ionization Energies in eV

Methods with predefined basis sets
semi-empirical	PM3
composite	G4	7.817
composite	CBS-Q	7.792

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	5.948	6.211	6.156	6.211	6.161	6.161	6.208	6.228	6.228	6.131		6.006	6.120	6.121	6.128		6.139	6.134	6.137
density functional	LSDA	3.833	4.842	8.531	8.613	8.536	8.536	8.586	8.620	8.620	8.546			8.516	8.576		8.574
	BLYP		7.737	7.679	7.747	7.671	7.671	7.733	7.758	7.758	7.669
	B1B95	2.851		7.593	7.675	7.571	7.596	7.641	7.661	7.661	7.599			7.581	7.579		7.605
	B3LYP	2.886	7.770	7.710	7.787	7.706	7.706	7.763	7.786	7.786	7.705		7.561	7.683	7.727	7.735		7.746	7.744
	B3LYPultrafine					7.706												7.745
	B3PW91		7.741	7.668	7.760	7.661	7.661	7.701	7.722	7.722	7.654
	mPW1PW91	7.355	7.657	7.611	7.700	7.571	7.571	7.612	7.630	7.657	7.589				7.593
	M06-2X			7.609		7.693						7.726
	PBEPBE		7.871	7.802	7.870	7.779	7.779	7.827	7.849	7.849	7.772			7.765	7.785
	PBE1PBE					7.606
	HSEh1PBE		7.700			7.604		7.647							7.603
	TPSSh					7.592		7.630			7.581				7.586
	wB97X-D			7.405		7.464		7.512		7.534			7.325	7.512	7.474			7.492
	B97D3		7.710			7.625		7.673		7.689		7.648	7.450		7.633			7.648		7.645
		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		7.311	7.353	7.366	7.368	7.368	7.420	7.440	7.440	7.598		7.057	7.389	7.618	7.716	7.574	7.690	7.749
	MP2=FULL		7.318			7.390	7.390	7.441	7.465	7.465						7.791
	MP3					7.189
	MP3=FULL					7.202		7.253
	MP4					7.449									7.646
	B2PLYP					7.568									7.654
	B2PLYP=FULLultrafine					7.575								7.562	7.672			7.708
Configuration interaction	CID					7.021			7.083
Configuration interaction	CISD					7.063
		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		7.360			7.291	7.291	7.332	7.343	7.343				7.271	7.415
Quadratic configuration interaction	QCISD(T)					7.418
Coupled Cluster	CCD					7.167			7.230					7.163
	CCSD					7.222
	CCSD(T)													7.374	7.572		7.531	7.635
		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

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	6.313	6.218	6.229	6.197	6.324	6.141			6.147
density functional	B3LYP	7.739	7.618	7.695	7.574	7.716	7.753			7.747
density functional	PBEPBE									7.807
Moller Plesset perturbation	MP2	7.383	7.393	7.467	7.443	7.317	7.300			7.612

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.