Abstract
Eight conformations of proline have been found considering two conformations of carboxyl group and the location of hydrogen atom at the nitrogen atom. Adiabatic and vertical ionization potentials have been determined employing B3LYP, B3P86, and B3PW91 methods with 6-311++G** basis set. Vertical ionization potentials have been determined using the older outer-valence Green’s function (OVGF) and the partial third-order (P3) quasiparticle approximation of the electron propagator with 6-311++G** basis set. Adiabatic and vertical ionization potentials in water have been calculated using the polarized continuum model (PCM) at B3LYP/6-311++G** level. The conformer with the lowest energy has been found and analyzed in detailed.
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