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. 2017 Dec 19;4:170193. doi: 10.1038/sdata.2017.193

Figure 3. Dataset energy distribution.

Figure 3

(a) The distribution of total energies divided by the number of electrons from normal mode sampling conducted on each sub set (04 through 08) of GDB-11. Each distribution is scaled to have equal area. (b) Distribution of atomization energies from the completed data set with the inset showing a long tail reaching greater than 12 Ha. (c) Distribution of atomization energies after truncating any energies over 275 kcal×mol−1 from each molecule’s minimum energy.