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
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IX	Feedback
X	Older CCCBDB versions
XII	Geometries
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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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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for BF₃ (Borane, trifluoro-)

Experimental Ionization Energy is 15.7 ± 0.3 eV
Please note! These calculated ionizataion 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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Ionization Energies in eV

Methods with predefined basis sets

composite	G4	15.839
	CBS-Q	16.127

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Ionization Energies in eV

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	12.640	16.553	16.553	16.996	16.338	16.338	16.570	16.454	16.454	16.242		16.476	16.485	16.462	16.446	16.561	16.451		16.445
density functional	LSDA	10.321	14.573	14.573	15.143	14.750	14.750	15.249	15.101	15.101	14.785			14.924	15.187	15.212	15.237	15.223	15.218
	BLYP	9.458	13.594	13.594	14.148	13.785	13.785	14.352	14.135	14.135	13.811			13.965	14.244
	B3LYP		14.561	14.561		14.687	14.687	15.162	14.980	14.980	14.683		15.109		15.064	15.098		15.109	15.106
	B3LYPultrafine					14.687												15.109
	B3PW91		14.654	14.654		14.733	14.733	15.136	14.992	14.992	14.709			14.902	15.043
	M06-2X											15.779
	PBEPBE	9.619	13.774	13.775	14.295	13.914	13.914	14.422	14.224	14.224	13.927			14.096	14.317	14.361			14.377
	TPSSh					14.340		14.763			14.328				14.672
	B97D3		13.967			14.037		14.492		14.326		14.471	14.429		14.386			14.433		14.427
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	10.725	15.145	15.145	15.654	15.572	15.572	15.962	15.697	15.697			15.843	15.618			15.997
	MP2=FULL	10.724	15.145	15.145	15.654	15.575	15.575	15.965	15.706	15.706				15.621
	MP3					15.907
	MP3=FULL					15.909		16.244
	MP4		21.056
	B2PLYP=FULLultrafine					15.801								16.334	16.904			17.098
Configuration interaction	CID		15.800	15.800	16.359	16.095			16.235
	CISD		15.693	15.693	16.242	16.011			16.156
Quadratic configuration interaction	QCISD(T)													23.526
Coupled Cluster	CCD		15.565	15.565	16.146	15.939	15.939	16.287	16.063	16.063				16.006			16.352
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ

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Ionization Energies 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	17.126	16.482	17.076	16.505	17.194				16.458
density functional	B3LYP									15.092
	PBEPBE									14.351
Moller Plesset perturbation	MP2	15.933	15.831	15.912	15.869	15.909	15.904			16.046

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.