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. 2016 Sep 27;3:160086. doi: 10.1038/sdata.2016.86

Figure 2. The workflow for validating calculated geometries by comparing the canonical SMILES representation and the InChI representation generated for the initial force field optimized geometry for a conformer and the DFT optimized geometry for that conformer.

Figure 2

The total nuclear energy for each conformer was calculated and compared to that reported in the related quantum-chemical output files.