Mapping Proton-Coupled Electron Transfer with Real Space Coordinates

= Dataset for Mapping Proton-Coupled Electron Transfer with Real Space Coordinates There is a dedicated directory for each studied system: - phenol_phenoxy - indol_indolyl - toluene_tolyl Every directory contains the nuclear coordinates for PCET process in real-space: - ET_coordinate.molden - H_coordinate.molden - sum.molden - difference.molden Collected raw data from the CASSCF/QD-NEVPT2 scan - scan.txt Wolfram Mathematica script for plotting the 2D surfaces: - scan.nb Input file for CASSCF/QD-NEVPT2 calculation with ORCA software: - cas3,4.inp