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The self-consistent reaction field scheme for taking into account solvent effects was implemented in the density functional deMon program. Both the electrostatic and the dispersion contributions of solute-solvent interactions were included in the developed procedure. Test calculations were performed with systems in which the dipole moments assume zero values (trans rotamers). Results for the geometrical structure and conformational equilibrium of 1,2-dichloroethane and glyoxal systems in different media are in agreement with available experimental data and previous theoretical studies.
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Mineva et al. (1997) studied this question.
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