Performance Accuracy of Continuum Solvent Models to Compute Solvation Enthalpies

First principles DFT calculations were conducted to assess performance accuracies of Polarizable Continuum Models' (PCMs). The goal was to assess the effectiveness of these implicit models in predicting experimental Heat of Vaporization for a wide range of organic solvents. To evaluate and compare the continuum models', general linear regression models and performance score methods were implemented. First principles DFT calculations were conducted to assess performance accuracies of Polarizable Continuum Models' (PCMs). The goal was to assess the effectiveness of these implicit models in predicting experimental Heat of Vaporization for a wide range of organic solvents. To evaluate and compare the continuum models', general linear regression models and performance score methods were implemented. 

Client: Monique Noel (Ph.D. Candidate, Department of Chemistry)

CSTAT collaborator: Andrew Dennhardt