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. Author manuscript; available in PMC: 2023 Feb 23.
Published in final edited form as: J Chem Theory Comput. 2021 Aug 12;17(9):5582–5599. doi: 10.1021/acs.jctc.1c00469

Table 7:

Comparison (via RMSD, MSD and largest outlier (MaxDev)) of MP2.5:κ-OOMP2 and MP2.5:ωB98X-V for for A24, S22, Ionic43, TA13 and Orel26rad (8 data points omitted, see main text); in kcal/mol.

Method MP2.5:κ-OOMP2 MP2.5:ωB97X-V
Set RMSD MSD MaxDev RMSD MSD MaxDev
A24 0.09 0.08 0.24 0.07 0.05 0.16
S22 0.18 0.00 −0.46 0.08 0.02 −0.23
Ionic43 0.63 0.47 1.94 0.62 0.42 2.01
TA13 0.93 0.07 −2.28 1.26 −0.37 −3.64
Orel26rad 0.93 −0.82 −1.29 0.71 −0.60 −1.12