displacements.tar.bz2
收藏DataCite Commons2020-08-28 更新2024-07-27 收录
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https://figshare.com/articles/displacements_tar_bz2/6994403
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<pre><code>Contains: --------- dsgdb9nsd_XXXXXX_corrected_modeYY.xyz ... Naming convention: dsgdb9nsd: The initial structure is from the QM9/GDB9 set. XXXXXX: The QM9 index. corrected: The structure was optimized at the wB97xD/6-31G(d) level of theory using Gaussian09. modeYY: The XYZ file contains displacements along the YY'th vibrational normal mode. There are 21 structures in each file. The middle (11th) structure is the equilibrium geometry, while the rest are 10 displacements along each normal mode in positive and negative direction.</code></pre>
提供机构：
figshare
创建时间：
2018-08-23
