training_data.tar.bz2
收藏DataCite Commons2026-02-28 更新2024-07-27 收录
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https://figshare.com/articles/dataset/training_data_tar_bz2/7000280
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资源简介：
<pre><pre>Contains a number of molecule structures with the following information calculated at the wB97xD/6-31G(d) level of theory using Gaussian 09:<br><br>Coordinates [Å]<br>Atomization Energy [kcal/mol]<br>Total Energy [kcal/mol]<br>Nuclear Forces [kcal/mol/Å]<br>Dipole Moment [Debye]<br>Number of atoms (Size)<br>Number heavy (i.e. non-hydrogen) atoms (Heavy)<br>Nuclear Charges<br>Element types<br>SMILES String<br><br></pre><code>Structures are created using Normal Mode Sampling from local mimima obtained from a conformational screening.</code><br><br>Update 2026-02-28: Upload of the data in an alternative npz format with identical content</pre>
提供机构：
figshare
创建时间：
2018-08-23
