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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
L - S.G. Lias

Data compiled as indicated in comments:
LL - S.G. Lias and J.F. Liebman
LBLHLM - S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, and W.G. Mallard
LLK - S.G. Lias, R.D. Levin, and S.A. Kafafi
RDSH - H.M. Rosenstock, K. Draxl, B.W. Steiner, and J.T. Herron
B - J.E. Bartmess

IE (evaluated)9.326 ± 0.001eVN/AN/AL

Electron affinity determinations

EA (eV)MethodReferenceComment
0.640 ± 0.030TDAsChen, Wiley, et al., 1994The experimental HOF of C2Cl4 has been questioned as being too positive: Curtiss, Raghavachari, et al., 7374,11CHA/DEN; B
0.499990ECDWiley, Chen, et al., 1991B

Ionization energy determinations

IE (eV)MethodReferenceComment
9.3256 ± 0.0006SWilliams and Cool, 1990LL
9.51PEKimura, Katsumata, et al., 1981LLK
9.34PELake and Thompson, 1970RDSH
9.32 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
9.32PIBralsford, Harris, et al., 1960RDSH
9.5PEVon Niessen, Asbrink, et al., 1982Vertical value; LBLHLM

Appearance energy determinations

IonAE (eV)Other ProductsMethodReferenceComment
CCl2+14.7?EIShapiro and Lossing, 1968RDSH


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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chen, Wiley, et al., 1994
Chen, E.C.M.; Wiley, J.R.; Batten, C.F.; Wentworth, W.E., Determination of the Electron Affinities of Molecules Using Negative Ion Mass Spectrometry, J. Phys. Chem., 1994, 98, 1, 88. [doi:10.1021/j100052a016] [all data]

Curtiss, Raghavachari, et al., 7374
Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A., Assesment of Gaussian-3 and density Functional Theories for a larger experimental test set, J. Chem. Phys. 112 (2000), 7374. [all data]

Wiley, Chen, et al., 1991
Wiley, J.R.; Chen, E.C.M.; Chen, E.S.D.; Richardson, P.; Reed, W.R.; Wentworth, W.E., The Determination of Absolute Electron Affinities of Chlorobenzenes, Chloronaphthalenes and Chlorinated Biphenyls from Reduction Potentials, J. Electroanal. Chem. Interfac., 1991, 307, 1-2, 169. [doi:10.1016/0022-0728(91)85546-2] [all data]

Williams and Cool, 1990
Williams, B.A.; Cool, T.A., Multiphoton spectroscopy of Rydberg states of tetrachloroethylene, J. Chem. Phys., 1990, 93, 1521. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Lake and Thompson, 1970
Lake, R.F.; Thompson, H., Photoelectron spectra of halogenated ethylenes, Proc. Roy. Soc. (London), 1970, A315, 323. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C., The effect of fluorine on the electronic spectra and ionization potentials of molecules, Proc. Roy. Soc. (London), 1960, A258, 459. [all data]

Von Niessen, Asbrink, et al., 1982
Von Niessen, W.; Asbrink, L.; Bieri, G., 30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I), J. Electron Spectrosc. Relat. Phenom., 1982, 26, 173. [all data]

Shapiro and Lossing, 1968
Shapiro, J.S.; Lossing, F.P., Free radicals by mass spectrometry. XXXVII. The ionization potential and heat of formation of dichlorocarbene, J. Phys. Chem., 1968, 72, 1552. [all data]


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