Abstract.
The Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Wróblewski, T., Ziemczonek, L., Alhasan, A. et al. Ab initio and density functional theory calculations of proton affinities for volatile organic compounds. Eur. Phys. J. Spec. Top. 144, 191–195 (2007). https://doi.org/10.1140/epjst/e2007-00126-7
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DOI: https://doi.org/10.1140/epjst/e2007-00126-7