training_data.tar.bz2
收藏Figshare2018-08-23 更新2026-04-08 收录
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<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>
创建时间：
2018-08-23
