Part of Supporting Information for "The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes"
收藏资源简介：
Part of Supporting Information for "The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes" by Marcel Krug, Maximilian Wagner, Tobias A. Schaub, Wen-Shan Zhang, Christoph M. Schüßlbauer, Johannes D. R. Ascherl, Peter M. Münich, Rasmus R. Schröder, Franziska<br>Gröhn, Pavlo O. Dral, Mario Barbatti, Dirk M. Guldi, and Milan Kivala, <i>Angew. Chem. Int. Ed.</i> <strong>2020</strong>, <em>accepted</em>. DOI: 10.1002/anie.202003504.<br>Output archives of geometry optimizations and/or frequency calculations of all species in <i>S</i><sub>0</sub> and <i>S</i><sub>1</sub> states with the Gaussian 09 program package and outputs of the DFTD3 program are provided together with the respective input files and XYZ coordinates of optimized species.<br>For the sake of completeness we include here some of the raw data for the <b>F</b>, <b>TN</b>, and <b>FTN</b> compounds from another figshare data set: https://doi.org/10.6084/m9.figshare.c.4827744.<br>
