Density Functional Theory calculations for manuscript "I₂BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects"

Output files and analysis scripts for the DFT calculations for molecule [1] presented the in manuscript "I2BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects".<br>Absolute_energy_minimum_structure- absolute_minimum_optimised.pdb - Coordinate file for the energy-minimised structure.- absolute_minimum_rotate_pdb_gframe.m - Script to rotate the molecular structure into the g-frame of the nitroxide radical.- absolute_minimum_Pvector.m, absolute_minimum_Pvector.txt - Script to generate the structural parameters for the ReLaserIMD simulation input, and correspondig parameters.<br>Secondary_energy_minimum_structure- second_minimum_optimised.pdb - Coordinate file for the energy-minimised structure.- second_minimum_rotate_pdb_gframe.m - Script to rotate the molecular structure into the g-frame of the nitroxide radical.- second_minimum_Pvector.m, second_minimum_Pvector.txt - Script to generate the structural parameters for the ReLaserIMD simulation input, and correspondig parameters.<br>Spin_densitiy&gt; I2BODIPY - Orca output files for the I2BODIPY triplet optimisation and spin density calculation.<br><br>EPR_parameters&gt; I2BODIPY - Orca output files for the I2BODIPY triplet ZFS-tensor and g-tensor calculation.&gt; TOAC - Orca output files for the TOAC radical g-tensor and HFC-tensor calculation.<br>