G. DiLabio

Achieving Near-Chemical Accuracy with Atom-Centered Potential-Augmented M06-2X

The calculation of accurate thermodynamic properties, such as activation and reaction free energies, is an essential tool for elucidating reaction mechanisms. The method most commonly employed, density functional theory (DFT), generally falls short of chemical accuracy (1 kcal/mol error), resulting in order-of-magnit...