Research Data for: "Understanding and Tuning Singlet-Triplet (S<sub>1</sub>/T<sub>1</sub>) Energy Gaps in Planar Organic Chromophores"
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https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Understanding_and_Tuning_Singlet-Triplet_S_sub_1_sub_T_sub_1_sub_Energy_Gaps_in_Planar_Organic_Chromophores_/27646671
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Research data underlying the manuscript "Understanding and Tuning Singlet-Triplet (S<sub>1</sub>/T<sub>1</sub>) Energy Gaps in Planar Organic Chromophores" by Weixuan Zeng, Cheng Zhong, Hugo Bronstein, and Felix Plasser.Content (names of folders and files are given in bold face)The folders (<b>anthracene</b>, <b>benzene</b>, ...) correspond to the different molecules as shown in Chart 1 of the main text.Each folder contains:<b>molecule</b>: molecular geometry (Bohr)<b>qchem.[in/out]</b>: input/output for Q-Chem<b>libwfa_summ.txt</b>: Summary of libwfa analysis
创建时间：
2024-11-11
