C8S3 molecular geometry and charge distributions
收藏DataCite Commons2025-05-01 更新2024-08-17 收录
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https://figshare.com/articles/dataset/C8S3_molecular_geometry_and_charge_distributions/12369335/1
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The geometry was optimized at the B3LYP/6-31G(d,p) DFT level.<br>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 (<b>gs</b>) or (brightest) excited state (<b>es</b>).<br>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, <i>Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates</i>, Chemrxiv <b>2020</b>, doi: 10.26434/chemrxiv.12279956<br><br>
提供机构：
figshare
创建时间：
2020-09-03
