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• W2327643321 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." @default.
• W2327643321 created "2016-06-24" @default.
• W2327643321 creator A5051836241 @default.
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• W2327643321 date "2010-12-21" @default.
• W2327643321 modified "2023-10-16" @default.
• W2327643321 title "Estimated Adiabatic Ionization Energies for Organic Compounds Using the Gaussian-4 (G4) and W1BD Theoretical Methods" @default.
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• W2327643321 doi "https://doi.org/10.1021/je100913f" @default.
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