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Younes Valadbeigi and Hossein Farrokhpour DFT, CBS-Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C1–C4) International Journal of Quantum Chemistry 113

Version of Record online: 12 JAN 2013 | DOI: 10.1002/qua.24391

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Protonation and ionization processes play an important role in atmospheric chemistry, biochemistry and other fields related to chemistry. Adiabatic ionization energy and electron affinity can be calculated as the energy difference between the neutral molecule and its cation and anion when all species are in their ground electronic states, respectively. Here, proton affinities, gas phase basicities, ionization energies, and electron affinities are calculated for C1–C4 carboxylic acids.

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