C8S3 molecular geometry and charge distributions
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The geometry was optimized at the B3LYP/6-31G(d,p) DFT level. CHELPG charges were computed at the wB97XD/6-31G(d,p) DFT level and constrained to reproduce the dipole moment of either the ground state (gs) or (brightest) excited state (es). For more details, see:A.S. Bondarenko, I. Patmanidis, R. Alessandri, P.C.T. Souza, A.H. de Vries, S.J. Marrink, T.L.C. Jansen, & J. Knoester, Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates, Chemrxiv 2020, doi: 10.26434/chemrxiv.12279956
创建时间：
2020-09-03
