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. 2020 Apr 24;7(Pt 3):542–556. doi: 10.1107/S2052252520004959

Table 4. The relative conformational energies in gas-phase and different solvent environments in SMD solvation models.

  Energy (kJ mol−1)
Solvent Conformer A Conformer B Conformer C Conformer D
Gas 9.21 0.00 0.07 6.26
DMF 2.70 0.66 0.00 2.97
DMSO 2.60 0.66 0.00 2.92
DMAC 2.70 0.66 0.00 2.97