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".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.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.Spin_densitiy> I2BODIPY - Orca output files for the I2BODIPY triplet optimisation and spin density calculation.EPR_parameters> I2BODIPY - Orca output files for the I2BODIPY triplet ZFS-tensor and g-tensor calculation.> TOAC - Orca output files for the TOAC radical g-tensor and HFC-tensor calculation.

输出文件和分析脚本，用于分子[1]在论文《I2BODIPY作为一种新型可光控的顺磁标记，用于光诱导脉冲EPR偶极矩光谱的取向分辨研究，并利用磁光选择效应》中的DFT计算。绝对能量最小结构 - absolute_minimum_optimised.pdb：能量最小化结构的坐标文件。- absolute_minimum_rotate_pdb_gframe.m：用于将分子结构旋转至亚硝基自由基的g框架的脚本。- absolute_minimum_Pvector.m, absolute_minimum_Pvector.txt：用于生成ReLaserIMD模拟输入的结构参数及其相应参数的脚本。次级能量最小结构 - second_minimum_optimised.pdb：能量最小化结构的坐标文件。- second_minimum_rotate_pdb_gframe.m：用于将分子结构旋转至亚硝基自由基的g框架的脚本。- second_minimum_Pvector.m, second_minimum_Pvector.txt：用于生成ReLaserIMD模拟输入的结构参数及其相应参数的脚本。自旋密度 > I2BODIPY：I2BODIPY三重态优化和自旋密度计算的Orca输出文件。EPR参数 > I2BODIPY：I2BODIPY三重态ZFS张量和g张量计算的Orca输出文件。> TOAC：TOAC自由基g张量和HFC张量计算的Orca输出文件。