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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
Telluryl radical	TeH	→	H2+	Hydrogen cation

Bonding changes
Bond type H-Te lost 1 Bond type H-H gained 1

Proton Affinities (kJ/mol)

---

Proton Affinities in kJ/mol

Methods with predefined basis sets

---

Proton Affinities in kJ/mol

Methods with standard basis sets

		STO-3G	3-21G	3-21G*
hartree fock	HF	-17189418	-17284112	-17284303
	ROHF		-17284110	-17284293
density functional	BLYP	-17194546	-17291081	-17291276
	B1B95	-17197191	-17293277	-17293277
	B3LYP	-17194919	-17291110	-17291302
	B3LYPultrafine		-17291110
	B3PW91	-17195312	-17291351	-17291544
	mPW1PW91	-17196281	-17292189	-17292383
	M06-2X	-17195523	-17292054	-17292239
	PBEPBE	-17193259	-17289519	-17289715
	PBEPBEultrafine		-17289519
	PBE1PBE	-17194187	-17290200	-17290200
	HSEh1PBE	-17193957	-17289707	-17289900
	TPSSh	-17194417	-17290198	-17290396
	wB97X-D	-17195461	-17291426	-17291621
	B97D3	-17204669	-17301021	-17301199
		STO-3G	3-21G	3-21G*
Moller Plesset perturbation	MP2	-17189453	-17284202	-17284552
	MP2=FULL	-17189453	-17284217	-17284585
	ROMP2	-17189453	-17284548	-17284548
	B2PLYP		-17289228	-17289472
	B2PLYP=FULL		-17289229	-17289478
Configuration interaction	CID		-17284223	-17284580
	CISD		-17284225	-17284583
		STO-3G	3-21G	3-21G*
Quadratic configuration interaction	QCISD		-17284227	-17284595
Coupled Cluster	CCD		-17284225	-17284591
		STO-3G	3-21G	3-21G*

---

Proton Affinities in kJ/mol

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	-20550		-20545		-20544	-20585			-700937
density functional	B3LYP	-21061		-21059		-21049	-21119			-703835
	PBEPBE									-703562
	wB97X-D	-21059		-21056		-21048	-21116
Moller Plesset perturbation	MP2	-20619		-20610		-20612	-20647			-702106

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.