Fine tuning isomerization crucial to enhance TADF spin vibronic coupling

Calculation outputs related to the paper:

Fine tuning isomerization crucial to enhance TADF spin vibronic coupling

Paloma L. dos Santos, Daniel de Sa Pereira, Andrew P. Monkman, Thomas J. Penfold, Julien Eng, Jonathan S. Ward and Martin R. Bryce

README FILE

Ground state optimisation:........................OPTIMISATION-GS.out

Frequency calculation at GS:......................FREQUENCY-GS.out

S1 optimisation:..................................OPTIMISATION-S1.out

T1 optimisation:..................................OPTIMISATION-T1.out

Electronic structure at GS in Toluene:............ELECTRONIC_STRUCTURE-GS-TOLUENE.out

Electronic structure at S1 in Toluene:............ELECTRONIC_STRUCTURE-S1-TOLUENE.out

Electronic structure at T1 in Toluene:............ELECTRONIC_STRUCTURE-T1-TOLUENE.out

Electronic structure at GS in CH2Cl2:.............ELECTRONIC_STRUCTURE-GS-TOLUENE.out

Electronic structure at S1 in CH2Cl2:.............ELECTRONIC_STRUCTURE-S1-TOLUENE.out

Electronic structure at T1 in CH2Cl2:.............ELECTRONIC_STRUCTURE-T1-TOLUENE.out

AIMD snapshots for Absorption in Toluene:.........ABSORPTION-MD-TOLUENE-###.out

AIMD snapshots for Absorption in CH2Cl2:..........ABSORPTION-MD-CH2Cl2-###.out

AIMD snapshots for Emission in Toluene:.........EMISSION-MD-TOLUENE-###.out

AIMD snapshots for Emission in CH2Cl2:..........EMISSION-MD-CH2Cl2-###.out