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.6.a. (XVII.D.)

Calculated Electron Affininty for BF₃ (Borane, trifluoro-)

Experimental Electron Affinity is 2.65 eV
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.

---

Electron Affinities in eV

Methods with predefined basis sets

composite	G4	-0.856
	CBS-Q	-2.044

---

Electron Affinities in eV

Methods with standard basis sets

		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF		-1.868			-4.417	-3.620	-1.430	-1.265	-1.120	-0.363
density functional	B1B95							-0.966
	B3LYP								-0.806
	B3LYPultrafine								-0.805
	M06-2X			-1.669
	PBEPBE									-0.610
	TPSSh	-3.180
	wB97X-D					-3.510			-1.074
	B97D3								-0.817		-0.106
		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2		-1.794					-1.354
	MP2=FULL		-1.795
	MP3=FULL		-1.791
	B2PLYP=FULLultrafine	-3.478			-3.013	-2.685			-0.784
		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		-1.776
	QCISD(T)							-1.333
Coupled Cluster	CCD		-1.788					-1.352
	CCSD(T)							-1.335
		6-31G*	6-31+G**	6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ

---

Electron Affinities 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				-3.698					-3.556
Moller Plesset perturbation	MP2		-3.187		-3.216					-3.001

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.