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
Funding
rISC - the game of strategic molecular design for high efficiency OLEDs
Engineering and Physical Sciences Research Council
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