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
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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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for HCCF (Fluoroacetylene)

Experimental Ionization Energy is 11.26 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.

Original data displayed. Press to display differences.

Differences displayed. Press to display original data.

Ionization Energies in eV

Methods with predefined basis sets
semi-empirical	PM3
composite	G2	11.226
	G3	11.834
	G3B3	11.254
	CBS-Q	11.856

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	8.368	10.368	10.368	10.319	9.764	9.760	9.901	9.886	9.889	9.637			9.823	9.807	9.808	9.840	9.815		9.811
density functional	LSDA	9.641	11.758	11.758	11.773	11.451	11.453	11.706	11.734	11.739	11.433			11.560	11.717		11.696
	BLYP	8.797	10.801	10.801	10.846	10.520	10.521	10.832	10.809	10.816	10.493			10.644	10.816
	B1B95	9.230	11.094	11.094	11.070	10.703	10.651	10.905	10.883	10.887	10.651			10.789	10.860			10.883
	B3LYP	9.179	11.150	11.150	11.170	10.791	10.791	11.047	11.039	11.044	10.745			10.898	11.024	11.043	11.030	11.052	11.050
	B3LYPultrafine					10.791												11.052
	B3PW91	9.258	11.246	11.246	11.217	10.825	10.825	11.024	11.024	11.029	10.765			10.912	10.987
	mPW1PW91	9.262	11.240	11.240	11.208	10.799	10.799	11.001	10.987	10.991	10.733			10.884	10.952
	M06-2X			11.437								11.185
	PBEPBE	8.969	11.006	11.006	11.013	10.670	10.671	10.933	10.906	10.911	10.629			10.781	10.901
	HSEh1PBE		11.192					10.965							10.927
	TPSSh					10.675		10.884							10.852
	wB97X-D			11.269		10.810		11.006		11.012			11.028	11.058	10.942			10.961
	B97D3		11.000			10.617		10.857		10.837		10.848	10.893		10.810			10.842		10.840
		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	9.198	11.138	11.138	11.304	10.918	10.939	11.153	11.103	11.128	11.034			11.049	11.290		11.243
	MP2=FULL	9.198	11.140	11.140	11.306	10.922	10.944	11.157	11.113	11.138	11.042			11.054	11.309
	MP3					10.715
	MP3=FULL					10.719		10.927
	MP4		10.962			10.768				10.985
	B2PLYP					10.772									11.041
	B2PLYP=FULLultrafine					10.774								10.884	11.048			11.089
Configuration interaction	CID		10.877	10.877	10.952	10.524			10.674
Configuration interaction	CISD		10.819	10.819	10.881	10.497			10.651
		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
Quadratic configuration interaction	QCISD		10.855	10.855		10.639	10.658	10.859	10.817	10.843	10.754			10.748
Quadratic configuration interaction	QCISD(T)					10.707
Coupled Cluster	CCD		11.025	11.025	11.151	10.730	10.749	10.937	10.895	10.919	10.824			10.841			11.004
	CCSD					10.668
	CCSD(T)					10.714
	CCSD(T)=FULL					79.365
		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

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	10.230	9.669	10.412	9.868	10.446	10.450			9.811
density functional	B3LYP	11.140	10.734	11.273	10.905	11.362	11.350			11.033
density functional	PBEPBE									10.915
Moller Plesset perturbation	MP2	11.409	10.945	11.492	11.069	11.520	11.521			11.304

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.