
= 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
