Predicting Excited-State Lifetimes in Cobalt(III) Polypyridyl Complexes: Dataset
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Dataset about the prediction of excited-state lifetimes in cobalt(III) polypyridyl complexes:- XYZ coordinates of S0 minima, T1 minima, S0/T1 MECP for 9 cobalt(III) polypyridyl derivatives (U-B3LYP-D3/def2-SVP, CPCM(acetonitrile))- input files for a set of SHARC simulations of [Co(bpy)3]3+ with a 21 singlet/36 triplet LVC model (same level of theory) for 1 ns with 0.2fs time steps- output files from the SHARC simulations (electronic populations and Co-N bond lengths)
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Zenodo创建时间：
2026-04-14
