Fine tuning isomerization crucial to enhance TADF spin vibronic coupling

<p>Calculation outputs related to the paper:</p> <p>Fine tuning isomerization crucial to enhance TADF spin vibronic coupling</p> <p>Paloma L. dos Santos, Daniel de Sa Pereira, Andrew P. Monkman, Thomas J. Penfold, Julien Eng, Jonathan S. Ward and Martin R. Bryce</p> <p><br></p> <p>README FILE</p> <p><br></p> <p>Ground state optimisation:........................OPTIMISATION-GS.out</p> <p>Frequency calculation at GS:......................FREQUENCY-GS.out</p> <p>S1 optimisation:..................................OPTIMISATION-S1.out</p> <p>T1 optimisation:..................................OPTIMISATION-T1.out</p> <p><br></p> <p>Electronic structure at GS in Toluene:............ELECTRONIC_STRUCTURE-GS-TOLUENE.out</p> <p>Electronic structure at S1 in Toluene:............ELECTRONIC_STRUCTURE-S1-TOLUENE.out</p> <p>Electronic structure at T1 in Toluene:............ELECTRONIC_STRUCTURE-T1-TOLUENE.out</p> <p><br></p> <p>Electronic structure at GS in CH2Cl2:.............ELECTRONIC_STRUCTURE-GS-TOLUENE.out</p> <p>Electronic structure at S1 in CH2Cl2:.............ELECTRONIC_STRUCTURE-S1-TOLUENE.out</p> <p>Electronic structure at T1 in CH2Cl2:.............ELECTRONIC_STRUCTURE-T1-TOLUENE.out</p> <p><br></p> <p>AIMD snapshots for Absorption in Toluene:.........ABSORPTION-MD-TOLUENE-###.out</p> <p>AIMD snapshots for Absorption in CH2Cl2:..........ABSORPTION-MD-CH2Cl2-###.out</p> <p><br></p> <p>AIMD snapshots for Emission in Toluene:.........EMISSION-MD-TOLUENE-###.out</p> <p>AIMD snapshots for Emission in CH2Cl2:..........EMISSION-MD-CH2Cl2-###.out</p> <p><br></p>