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
aminoethene	CH2CHNH2	→	C2H6N+	aziridine, protonated

Bonding changes
Bond type C-N changed by +1 Bond type H-C changed by +1 Bond type C=C lost 1 Bond type H-N lost 2 Bond type N-C gained 2 Bond type C-C gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	787
	G3	784
	G3B3	786
	G4	789
	CBS-Q	784

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Proton Affinities in kJ/mol

Methods with standard basis sets

		3-21G*	6-31G*	TZVP	cc-pVTZ	aug-cc-pVTZ
hartree fock	HF		864
density functional	B3LYP		851		825
	M06-2X	849
	TPSSh		875
	wB97X-D					844
	B97D3			834		833
		3-21G*	6-31G*	TZVP	cc-pVTZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2		857		835
		3-21G*	6-31G*	TZVP	cc-pVTZ	aug-cc-pVTZ

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.