Energy minima for bupivacaine 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
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 4
