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.6.a. (XVII.D.)

Calculated Electron Affininty for NF₃ (Nitrogen trifluoride)

Please note! These calculated electron affinity 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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Electron Affinities in eV

Methods with predefined basis sets

composite	G3B3	1.026
	G4	0.956

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Electron Affinities in eV

Methods with standard basis sets

		3-21G	3-21G*	6-31G	6-31G*	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ
density functional	LSDA	-0.076	-0.076
	BLYP	-0.230	-0.230	1.283
	PBEPBE	-0.235	-0.235	1.193
	TPSSh				-0.074
	B97D3	0.147
Moller Plesset perturbation	ROMP2			-13.469
	B2PLYP=FULLultrafine				-0.355	-0.082	0.352	0.940
		3-21G	3-21G*	6-31G	6-31G*	cc-pVDZ	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.