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A total of 15 conformers of Proline were found and their geometrical structures, relative energies, harmonic frequencies, dipole moments, rotational constants, polarizabilities, and the difference in energies between HOMO and LUMO were calculated at the X3LYP/6-311++G(d, p) and the PBE1PBE/6-311++G(d, p) levels. Accurate relative energies were obtained at the X3LYP/6-311++G(3df, 3pd)//X3LYP/6-311++G(d,...
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