This dataset contains the raw data for the results shown in the paper, in plain text format. The first line of each file describes the content of the columns. Contents: ocp_adiabatic_energies.txt - Energies of the adiabatic states (A.U.) for all SH trajectories of CAN in OCP ocp_bla.txt - Values of the BLA coordinate (Angstrom) for all SH trajectories of CAN in OCP ocp_dihedrals.txt - Values of the CAN dihedrals ) degrees for all SH trajectories of CAN in OCP ocp_populations.txt - Calculated adiabatic populations of CAN in OCP vac_adiabatic_energies.txt - Energies of the adiabatic states (A.U.) for all SH trajectories of CAN in gas phase vac_bla.txt - Values of the BLA coordinate (Angstrom) for all SH trajectories of CAN in gas phase vac_dihedrals.txt - Values of the CAN dihedrals ) degrees for all SH trajectories of CAN in gas phase vac_populations.txt - Calculated adiabatic populations of CAN in gas phase