2-TDDFT-E-f.zip
收藏Figshare2021-02-23 更新2026-04-08 收录
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https://figshare.com/articles/dataset/2-TDDFT-E-f_zip/13635353/1
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资源简介：
2001 geometries of acridophosphine derivative (compound 2 in T. A. Schaub, S. M. Brülls, P. O. Dral, F. Hampel, H. Maid, M. Kivala, <i>Chem. Eur. J. </i><b>2017</b>, <i>23</i>, 6988–6992, DOI: 10.1002/chem.201701412) in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geometries were obtained from a Wigner distribution. The first geometry is an equilibrium geometry.<br><br>The raw data generated by Pavlo O. DralThe data was converted into the final format by Bao-Xin Xue
创建时间：
2021-02-23
