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training_data.tar.bz2 (256.74 MB)
training_data.tar.bz2
dataset
posted on 2018-08-23, 05:42 authored by Anders S. ChristensenAnders S. Christensen, Felix
A. Faber, Anatole Von lilienfeldAnatole Von lilienfeldContains 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 StringStructures are created using Normal Mode Sampling from local mimima obtained from a conformational screening.
