Mepivacaine conformers calculated at the B3LYP/cc-pVTZ in the gas phase and solvated.
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Energy minima for mepivacaine obtained at the B3LYP/cc-pVTZ in the gas phase and with COSMO water. The files include electronic energy and zero point energy. Filenames with "w" include COSMO solvation.
创建时间：
2018-09-26
