This repository contains electronic supporting information for the paper Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening, published in J. Am. Chem. Soc. by Ö. H. Omar, X. Xie, A. Troisi, and D. Padula.
Each subfolder contains files for the various simulations reported in the paper.
If using data from this paper, please acknowledge our work.
For assistance or questions, please do contact authors at email addresses provided for the paper.
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CSD subset: data regarding the molecules derived from the CSD
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ZINC subset: data regarding the molecules derived from ZINC
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TD_opt_candidates:
$S_1$ and$T_1$ TDDFT/M06-2X/def2-TZVP optimised geometries.
Within each subset folder:
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MAIN: the database of molecules with TDDFT
$\Delta E_{ST} < 0.5$ eV. -
CAS_a_b - computed vertical
$S_1$ and$T_1$ energies (and$\Delta E_{ST}$ ) at the CASSCF/6-31G* level with Gaussian.