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 NeH (neon hydrogen)

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
composite	G2	11.705
	G3	11.799
	G3B3	11.793
	G4	11.716
	CBS-Q	11.721

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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	7.754	11.433	11.433	12.121	11.670	11.517	11.744	12.063	11.728	11.413	11.703	11.722	11.584	11.580	11.814	11.596	11.580	11.579
density functional	LSDA	6.597	10.651	10.651	11.486	11.105	10.975	11.474	11.660	11.374	10.887		11.158	11.311		11.524
	BLYP	6.731	10.536	10.536	11.394	11.037	10.907	11.470	11.571	11.303	10.819		11.091	11.264
	B1B95	7.078			11.616			11.470	11.678	11.383
	B3LYP	7.056	10.890	10.890	11.706	11.322	11.185	11.652	11.823	11.536	11.093	11.638	11.373	11.468	11.515	11.710	11.566	11.550
	B3LYPultrafine																11.565
	B3PW91	7.115	10.981	10.981	11.774	11.381	11.238	11.637	11.855	11.555	11.142		11.421	11.473
	mPW1PW91	7.184	11.014	11.014	11.797	11.396	11.250	11.654	11.871	11.565	11.155		11.446	11.473
	M06-2X			10.926
	PBEPBE			10.634	11.471	11.101	10.965	11.485	11.624	11.343	10.876			11.289
	HSEh1PBE					11.325
	TPSSh					11.197		11.482			10.961			11.318
	wB97X-D			11.011		11.369		11.600		11.533		11.553	11.600	11.422			11.475
	B97D3		10.795			11.179		11.486		11.383		11.471		11.308			11.413		11.404
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2					11.450		11.614	11.874	11.446	11.190	11.519	11.394	11.399	11.456	11.685	11.489	11.487
	MP2=FULL		11.082	11.082	11.864	11.448	11.264	11.613	11.873	11.444	11.187		11.393	11.384	11.450	11.683		11.474
	MP3=FULL					11.474		11.604
	MP4		11.078			11.430				11.410				11.364
	B2PLYP													11.388
	B2PLYP=FULLultrafine					11.326							11.344	11.385			11.472
Configuration interaction	CID					11.481
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD							11.596	11.866	11.434	11.187		11.380	11.388
Quadratic configuration interaction	QCISD(T)					11.437							11.361	11.368		11.658	11.464
Coupled Cluster	CCD					11.467		11.603	11.885	11.454	11.208		11.407	11.403		11.679	11.476
	CCSD(T)					11.439							11.363	11.370	11.436	11.659	11.464	11.467
	CCSD(T)=FULL					11.437									11.431			11.454
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	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	12.255		12.302		12.233	12.231			11.594
density functional	B3LYP	11.947		12.051		11.884	11.880			11.532
density functional	PBEPBE									11.361
Moller Plesset perturbation	MP2	12.109		12.154		12.055	12.054			11.434

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.