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. 2020 Apr 20;5(17):10011–10020. doi: 10.1021/acsomega.0c00365

Table 1. Calculated Dipole Moments/debye at the Level of B3LYP/6-311+G (d, p) with the PCM (Ethanol) Model.

structures R2-p R2-EtOH-p R2-H2O-p
TS 17.54 13.93 16.12
IM 8.64 12.86 10.61