Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

Abstract

Total potential (E) and Thermal correction to Gibbs Free Energies obtained using SMD/M06-2X/def2-TZVP//SMD/M06-2X/6-31G(d) level of theory in dichloroethane and Cartesian coordinates for all of the calculated structures. dataset Python Machine Learning Scrip