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 Te (Tellurium atom)

Experimental Ionization Energy is 9.009808 ± 0.000006 eV

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Ionization Energies in eV

Methods with predefined basis sets

semi-empirical	PM3

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Ionization Energies in eV

Methods with standard basis sets

		STO-3G	3-21G	3-21G*
hartree fock	HF	5.423	7.502	7.567
	ROHF		7.504	7.503
density functional	BLYP	6.765	8.478	8.453
	B1B95	6.880	8.536	8.536
	B3LYP	6.936	8.669	8.701
	B3LYPultrafine		8.669
	B3PW91	6.974	8.607	8.637
	mPW1PW91	6.927	8.560	8.592
	M06-2X	6.743	8.307	8.333
	PBEPBE	6.896	8.504	8.537
	PBEPBEultrafine		8.504
	PBE1PBE	6.885	8.562	8.562
	HSEh1PBE	6.882	8.580	8.609
	TPSSh	6.845	8.516	8.551
	wB97X-D	6.956	8.772	8.777
	B97D3	6.711	8.440	8.310
		STO-3G	3-21G	3-21G*
Moller Plesset perturbation	MP2	5.422	7.639	7.972
	MP2=FULL	5.422	7.635	7.971
	ROMP2	5.422	7.993	7.993
	B2PLYP	6.386	8.289	8.424
	B2PLYP=FULL	6.386	8.288	8.424
Configuration interaction	CID		7.675	7.932
	CISD		7.675	7.946
		STO-3G	3-21G	3-21G*
Quadratic configuration interaction	QCISD		7.679	7.987
Coupled Cluster	CCD		7.678	7.971
		STO-3G	3-21G	3-21G*

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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	7.470		7.470		7.655	7.851	7.746		7.727
	ROHF							7.662		7.644
density functional	LSDA							9.434
	BLYP							8.743		8.734
	B1B95							8.699		8.686
	B3LYP	8.708		8.708		8.886	9.126	8.903		8.889
	B3LYPultrafine							8.903		8.889
	B3PW91							8.806		8.791
	mPW1PW91							8.763		8.752
	M06-2X							8.445		8.422
	PBEPBE							8.727		8.718
	PBEPBEultrafine							8.727		8.718
	PBE1PBE							8.733		8.721
	HSEh1PBE							8.788		8.776
	TPSSh							8.731		8.721
	wB97X-D	8.718		8.718		8.896	9.129	8.965		8.956
	B97D3							8.657		8.646
Moller Plesset perturbation	MP2	7.574		7.574		7.748	7.912	8.420		8.372
	MP2=FULL							8.419		8.381
	ROMP2							8.451		8.425
	MP3							8.481
	MP3=FULL							8.474
	MP4							8.533
	MP4=FULL							8.530
	B2PLYP							8.705		8.686
	B2PLYP=FULL							8.705		8.690
Configuration interaction	CID							8.417		8.294
	CISD							8.432		8.309
Quadratic configuration interaction	QCISD							8.519		8.485
	QCISD(T)							8.547		8.512
	QCISD(T)=FULL							8.543		8.519
Coupled Cluster	CCD							8.500		8.455
	CCSD							8.517		8.481
	CCSD=FULL							8.512		8.482
	CCSD(T)							8.546		8.512
	CCSD(T)=FULL							8.542		8.518

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.