Assessment of Solvation Models for Quantum Chemistry Calculations through A-Value Determination and Conformational...

To provide a guide for selecting appropriate calculation methods for conformational analyses of organic molecules with explicit consideration of solvation effects, the A-values of twenty-two substituents were computed with solvation corrections across multiple solvation models. In addition, conformational equilibrium analyses of 1,4- and 1,2-trans-difluorocyclohexanes were performed as complementary benchmark systems, and a comprehensive evaluation was achieved through integration of both datasets. Comparison with reported experimental data furnished a robust benchmark for identifying the optimal combination of solvation models and theoretical levels for energy calculation and geometry optimization.