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Fine tuning isomerization crucial to enhance TADF spin vibronic coupling

dataset
posted on 15.09.2022, 11:26 authored by Paloma L. dos Santos, Daniel de Sa Pereira, Andrew P. Monkman, Thomas PenfoldThomas Penfold, Julien EngJulien Eng, Jonathan S. Ward, Martin R. Bryce

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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