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. Author manuscript; available in PMC: 2021 May 24.
Published in final edited form as: J Mol Model. 2020 May 24;26(6):152. doi: 10.1007/s00894-020-04399-0

Table 2.

Statistical analysis of the differences in the water-model compound minimum interaction energies (Emin, kcal/mol) and distances (Rmin, Å) for molecular ions between QM and Drude model (Drude). Complete lists of the water minimum interaction energies and distances can be found in Tables S1 to S3 of the supplemental information.

DMP All phosphate containing
compounds excluding DMP		 Non-phosphate
containing compounds
Nucleic Acid Lipid Opt Original Opt Opt
E_min R_min E_min R_min E_min R_min E_min R_min E_min R_min E_min R_min
AVG Difference 0.55 0.01 −0.09 −0.01 −0.09 0.01 0.24 0.07 −0.44 0.01 −0.18 0.01
ABS_AVG Difference 0.74 0.06 1.12 0.11 0.34 0.05 0.79 0.11 0.57 0.07 0.58 0.04
STDEV Difference 0.91 0.07 0.35 0.07 0.35 0.07 0.96 0.16 0.63 0.13 0.76 0.07
RMS Difference 1.07 0.11 0.36 0.15 0.36 0.08 0.99 0.17 0.76 0.13 0.78 0.07