On the performance of continuum solvation models for the solvation energy of small anions Academic Article uri icon

abstract

  • Our results strongly suggest that the PB-SCRF model is actually very good in predicting the free energy of solvation, with an error of 25 kJ/mol for the smaller basis set and merely 10−12 kJ/mol for the larger, converging rapidly with basis set size. It has now been verified that the original error came from reading the final reported energy in the output file or the only reported energy in the log file. In our version, the program displays the quantum mechanical energy in the reaction field, which is very different from the sought-after total energy in solvent. We therefore wish to advise users of the Jaguar software to use the “Solution phase energy” from the output file in calculations employing continuum solvation models. In newer versions of Jaguar, this is also reported as the final energy in the output file, but not in the log file … To further investigate the reliability of the solvent model, we incorporated a few explicit THF molecules (Table 2) …

publication date

  • January 1, 2006