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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III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
Carbon sulfide Telluride	SCTe	→	HCS+	Thioformyl cation

Bonding changes
Bond type C=S lost 1 Bond type C=Te lost 1 Bond type H-C gained 1 Bond type C#S gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

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Proton Affinities in kJ/mol

Methods with standard basis sets

		STO-3G	3-21G	3-21G*
hartree fock	HF	-17188690	-17283563	-17283693
density functional	BLYP	-17193951	-17290615	-17290780
	B1B95	-17196593		-17292770
	B3LYP	-17194301	-17290625	-17290781
	B3PW91	-17194707	-17290883	-17291039
	mPW1PW91	-17195677	-17291725	-17291878
	M06-2X			-17291701
	PBEPBE	-17192693	-17289087	-17289251
	wB97X-D			-17291090
	B97D3		-17300556
		STO-3G	3-21G	3-21G*
Moller Plesset perturbation	MP2	-17188704	-17283669	-17284009
	MP2=FULL	-17188704	-17283697	-17284054
Configuration interaction	CID		-17283641	-17283928
	CISD		-17283643	-17283929
		STO-3G	3-21G	3-21G*
Quadratic configuration interaction	QCISD		-17283664	-17283997
Coupled Cluster	CCD		-17283656	-17283989
		STO-3G	3-21G	3-21G*

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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	-19987		-19983		-19981	-20024			-700328
density functional	B3LYP	-20564		-20558		-20555	-20623			-703308
	PBEPBE									-703091
Moller Plesset perturbation	MP2	-20072		-20073		-20074	-20103			-701597

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.