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. 2020 Sep 16;153(11):114502. doi: 10.1063/5.0019056

FIG. 2.

FIG. 2.

Predicted vs experimental data of hydration free energies of various organic solutes calculated with the GAFF2 parameters combined with (A) original AM1-BCC and (B) new AM1-BCC (ABCG2, an abbreviation of AM1-BCC-GAFF2) proposed in this study.