Fine tuning isomerization crucial to enhance TADF spin vibronic coupling
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https://data.ncl.ac.uk/articles/dataset/Fine_tuning_isomerization_crucial_to_enhance_TADF_spin_vibronic_coupling/20488341
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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 <br> README FILE <br> Ground state optimisation:........................OPTIMISATION-GS.out Frequency calculation at GS:......................FREQUENCY-GS.out S1 optimisation:..................................OPTIMISATION-S1.out T1 optimisation:..................................OPTIMISATION-T1.out <br> 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 <br> 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 <br> AIMD snapshots for Absorption in Toluene:.........ABSORPTION-MD-TOLUENE-###.out AIMD snapshots for Absorption in CH2Cl2:..........ABSORPTION-MD-CH2Cl2-###.out <br> AIMD snapshots for Emission in Toluene:.........EMISSION-MD-TOLUENE-###.out AIMD snapshots for Emission in CH2Cl2:..........EMISSION-MD-CH2Cl2-###.out <br>
提供机构：
Newcastle University
创建时间：
2022-09-07
