training_data.tar.bz2
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https://figshare.com/articles/dataset/training_data_tar_bz2/7000280/1
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资源简介：
<pre><code>Contains a number of molecule structures with the following information calculated at the wB97xD/6-31G(d) level of theory using Gaussian 09:
Coordinates [Å]
Atomization Energy [kcal/mol]
Total Energy [kcal/mol]
Nuclear Forces [kcal/mol/Å]
Dipole Moment [Debye]
Number of atoms (Size)
Number heavy (i.e. non-hydrogen) atoms (Heavy)
Nuclear Charges
Element types
SMILES String<br><br></code><code>Structures are created using Normal Mode Sampling from local mimima obtained from a conformational screening.</code><br><code></code></pre>
提供机构：
figshare
创建时间：
2018-08-23
