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
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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 GeF (Germanium monofluoride)

Experimental Ionization Energy is 7.46 eV
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	7.383
	G3	7.526
	G3B3	7.535
	G4	7.532
	CBS-Q	7.542

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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	3.700	6.760	6.999	7.306	7.093	7.093	7.252	7.181	7.181	7.032		7.174	7.170	7.103	7.110	7.199	7.133	7.120	7.131
density functional	BLYP	3.952	6.729	7.016	7.227	7.156	7.156	7.426	7.296	7.296	7.152		7.351	7.203	7.283		7.413	7.361
	B1B95	4.158		7.143	7.422	7.276	7.276	7.483	7.379	7.379	7.235		7.400	7.328	7.323			7.371
	B3LYP	4.176	7.018	7.283	7.532	7.414	7.414	7.649	7.536	7.536	7.390		7.578	7.469	7.505	7.526	7.626	7.565	7.548
	B3LYPultrafine		7.016			7.415	7.415	7.651	7.536				7.579	7.470	7.503		7.627	7.564
	B3PW91	4.282	7.083	7.349	7.593	7.472	7.472	7.679	7.580	7.580	7.430		7.605	7.522	7.534		7.643	7.582
	mPW1PW91	4.277	7.095	7.358	7.606	7.480	7.480	7.687	7.586	7.586	7.432		7.601	7.531	7.535		7.646	7.583
	M06-2X	4.235	7.120	7.281	7.638	7.410	7.410	7.604	7.523	7.523	7.362	7.511	7.541	7.467	7.463		7.547	7.504
	PBEPBE	4.143	6.889	7.172	7.379	7.306	7.306	7.550	7.426	7.426	7.285		7.467	7.350	7.396		7.525	7.465
	PBEPBEultrafine		6.887			7.308	7.308	7.552	7.425				7.470	7.353	7.395		7.527	7.464
	PBE1PBE	4.224		7.319	7.570	7.441	7.441	7.649	7.545	7.545	7.398		7.568	7.495	7.494		7.611	7.544
	HSEh1PBE	4.217	7.057	7.317	7.562	7.436	7.436	7.646	7.540	7.540	7.394		7.565	7.487	7.494		7.608	7.544
	TPSSh	4.237	7.028	7.310	7.501	7.412	7.412	7.620	7.515	7.515	7.361		7.535	7.449	7.477	7.489	7.574	7.528	7.509
	wB97X-D	4.194	6.974	7.221	7.484	7.339	7.339	7.543	7.432	7.432	7.294		7.449	7.377	7.380	7.392	7.498	7.423	7.406
	B97D3	4.074	6.892	7.180	7.397	7.292	7.292	7.507	7.393	7.393	7.257	7.435	7.414	7.322	7.368	7.387	7.470	7.427	7.412	7.425
		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	3.065	6.406	6.882	6.966	7.052	7.052	7.295	7.139	7.139	7.107		7.258	7.114	7.277	7.340	7.301	7.363	7.363
	MP2=FULL	3.059	6.400	6.881	6.944	7.061	7.061	7.297	7.195	7.195	7.123		7.244	7.113	7.264	7.303	7.296	7.342	7.317
	MP3					7.164
	MP3=FULL					7.163		7.370
	MP4		6.279			7.050				7.138					7.309
	B2PLYP	3.700	6.748	7.091	7.273	7.232	7.232	7.468	7.338	7.338	7.234		7.408	7.292	7.368		7.458	7.439
	B2PLYP=FULL	3.698	6.747	7.091	7.272	7.239	7.239	7.474	7.361	7.361	7.248		7.404	7.292	7.365		7.456	7.433
	B2PLYP=FULLultrafine	3.697	6.745	7.089	7.274	7.240	7.240	7.474	7.360	7.360	7.248		7.405	7.293	7.364		7.457	7.432
Configuration interaction	CID		6.482	6.993	7.044	7.140			7.233
	CISD		6.452	6.971	7.012	7.127			7.220
		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		6.387	6.941	6.934	7.118	7.118	7.347	7.214	7.214	7.190		7.293	7.176	7.352		7.354	7.430
	QCISD(T)					7.114			7.198				7.281	7.162	7.353		7.357	7.440
	QCISD(T)=FULL					7.117		7.343						7.159	7.337	7.388	7.352	7.417	7.403
Coupled Cluster	CCD		6.441	6.987	7.001	7.147	7.147	7.366	7.243	7.243	7.200		7.316	7.208	7.357		7.363	7.427
	CCSD					7.144					7.205		7.314	7.202	7.365	7.422	7.369	7.438	7.438
	CCSD=FULL					7.145					7.218		7.297	7.199	7.348	7.388	7.363	7.415	7.398
	CCSD(T)					7.122	7.122	7.352	7.208	7.208	7.201		7.289	7.171	7.358	7.424	7.362	7.443	7.446
	CCSD(T)=FULL					7.124							7.271	7.168	7.341	7.391	7.356	7.420	7.405
		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	7.686		7.685		7.559	7.571			7.106
density functional	B3LYP	7.941		7.951		7.847	7.858			7.523
	PBEPBE									7.417
	wB97X-D	7.899		7.911		7.847	7.833
Moller Plesset perturbation	MP2	7.342		7.348		7.217	7.219			7.312

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.