Supporting Information for Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics.

This dataset contains computational chemistry output files related to various quantum chemical calculations. The files are organized as follows:OPT-DFT - log file, xyz for optimized geometries with B3LYP/6-31(G)VEE - contains log file for vertical excitation energy calculations for the optimized geometry with ωB97X-D/aug-cc-pVTZ, SA4-CASSCF(8,9)/ANO-S-VDZP, and XMS-CASPT2(8,9)/ANO-S-VDZPOPT - log file, xyz, orbital files for optimized geometries with SA4-CASSCF(8,9)/ANO-S-VDZPMECI - log file, xyz for optimized minimum energy conical intersection with SA4-CASSCF(8,9)/ANO-S-VDZPMEP - Log files from minimum energy path (MEP) calculations and mep.molden that contains the geometry from MEP with SA4-CASSCF(8,9)/ANO-S-VDZPDynamicsA directory that contains subdirectories with the following types of data for molecular dynamics simulations for each trajectory with SA4-CASSCF(8,9)/ANO-S-VDZP: log files, energies, charges, velocities, and geometries