Comment on the Ionization Energy of B2F4

Authors

Bun Chan, University of Sydney,
Adam J. Trevitt, University of WollongongFollow
Stephen J. Blanksby, University of WollongongFollow
Leo Radom, University of Sydney

RIS ID

68212

Publication Details

Chan, B., Trevitt, A. J., Blanksby, S. J. & Radom, L. (2012). Comment on the Ionization Energy of B2F4. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 116 (36), 9214-9215.

Abstract

The Gn test sets(1) of accurate (uncertainty ≤ 1 kcal mol–1 ≈ 4 kJ mol–1) experimental data are widely employed in the development and assessment of quantum chemistry procedures. However, while all the data in the Gn sets nominally carry a sub-kcal mol–1 uncertainty, several of the experimental values show uncharacteristically large discrepancies when compared with values determined by high-level theoretical calculations. One of these questionable values is the adiabatic ionization energy (IE) of B2F4, for which the theoretical values calculated, for example, with the high-level G2 (1133.9, kJ mol–1),(1b) G3 (1135.4 kJ mol–1),(2) and G4 (1127.2 kJ mol–1)(3) procedures differ significantly from the experimental value of 1164.6 ± 1.0 kJ mol–1.(4)