A feasibility study of the continuum solution model for a system of non-electrolytes – n-octanol.
Keywords:
solvation energy, n-octanol, n-alkanes, chlorine derivatives of methane, PCMAbstract
We the GAMESS PCM parametrisation of the transfer energy in the gas/octanol system had been discussed. It was parameterised the PCM model for hydrocarbons (in the set methane-hexadecane) and chlorine derivatives of methane on the experimental data set. It was found the concrete constraints of the existing PCM realizations in relation to the named solvates.References
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