push-pull-research-data.tar.gz (21.33 MB)
Research Data for "The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores"
datasetposted on 2021-11-16, 13:52 authored by Felix PlasserFelix Plasser, Patrick Kimber
Research data underlying the manuscript "The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores" by P. Kimber, P. Goddard, I. A. Wright, and F. Plasser.
Content (names of folders and files are given in bold face)
Computations were performed on Cz-AQ (AQ), Cz-BDT BDT), Cz-BDF (BDF), Cz-BDT-SO2 (BDT-SO2) as defined in the text.
These folders contain subfolders for:
- OPT.wB97X-V: Geometry optimisation at the wB97X-V level using Ci and C2 symmetry
- VEX: Vertical excitations in gas phase using the methods described in the text
- EX_OPT_wPBEh: Optimisation of excited state minima in solution using LR-PCM including vertical excitations (VEX) at the optimised geometries
- state-specific-solvation: ptSS, SS-PCM, and UKS/PCM single point jobs as defined in the text
The folders contain the following files
- coord.qcin: Input geometry for Q-Chem
- final.xyz: Final geometry after geometry optimisation
- qchem.in: Input file for Q-Chem
- qchem.out: Output file for Q-Chem