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

Calculated Ionization Energy for CH₂CHF (Ethene, fluoro-)

Experimental Ionization Energy is 10.36 ± 0.01 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

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Ionization Energies in eV

Methods with standard basis sets

		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF									8.842				8.762
density functional	BLYP			9.623
	B3LYP							9.822		10.185			10.163
	M06-2X		10.242	9.916					10.171
	PBE1PBE			9.815
	HSEh1PBE	10.079		9.805	10.055							10.004
	TPSSh			9.722	9.978			9.686				9.929
	wB97X-D		10.124	9.840	10.083		10.038			10.092	9.959	10.009	10.050
	B97D3	9.930		9.711	10.000		9.936		10.006	10.023		9.943	10.000	9.998
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2			9.783		9.956				10.132
	MP3				9.795
	MP3=FULL			9.740	10.036
	B2PLYP			9.769								10.076
	B2PLYP=FULLultrafine			9.771							9.894	10.083	10.155
		3-21G	3-21G*	6-31G*	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVTZ	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									8.759
density functional	B3LYP									10.139
	PBEPBE									10.069
Moller Plesset perturbation	MP2									10.270

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.