Quantum chemical properties of 6-AIH+

Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).