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The following files contain small molecules in MOL2 format consisting of 460 neutral compounds, 42 polyatomic ions, and 11 monatomic ions as described in Rizzo et al. JCTC 2006 2 (1), 128-139 [1]

Note: The experimental free energy of hydration data for compound 253 (hexafluoropropene) has been corrected since publication.

Charge Model Filename
AM1-BCC supporting.am1bcc.mol2
AM1-CM2 supporting.am1cm2.mol2
CHELPG supporting.chelpg.mol2
Gasteiger supporting.gast.mol2
MMFF94 supporting.mmff94.mol2
Monoatomics supporting.monoatomics.mol2
MSK supporting.msk.mol2
PM3-CM2 supporting.pm3cm2.mol2
RESP supporting.resp.mol2