Publication: Estimated adiabatic ionization energies for organic compounds using the Gaussian-4 (G4) and W1BD theoretical methods

All || By Area || By Year

Title	Estimated adiabatic ionization energies for organic compounds using the Gaussian-4 (G4) and W1BD theoretical methods
Authors/Editors*	S Rayne, K Forest
Where published*	Journal of Chemical and Engineering Data
How published*	Journal
Year*	2011
Volume	56
Number
Pages	350-355
Publisher	American Chemical Society
Keywords	Gaussian-4; theoretical method; adiabatic ionization energy; organic compounds
Link	http://pubs.acs.org/doi/abs/10.1021/je100913f
Abstract	Gas phase (298.15 K, 101.325 kPa) adiabatic ionization energies (AIEs) were calculated for 236 organic compounds with the Gaussian-4 (G4) composite method and for 17 molecules at the W1BD level of theory. Functional group types considered span a range of mono- and polyfunctionalized halogenated, saturated and unsaturated, cyclic and acyclic, and heteroatom (N, O, S) substituted moieties without substantial conformational complexity. Excellent agreement was found using both computational methods against available experimental data. Approximately equivalent AIE prediction accuracy was observed between the G4 and the W1BD methods. For compounds with well-constrained experimental AIEs, both levels of theory provide effective chemical accuracy.