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. 2019 Feb 8;15(3):1743–1760. doi: 10.1021/acs.jctc.8b01265

Table 11. Mean Absolute Errors in Selected Distances (Å) and Angles (deg) for the A24-CHNOF, S22, S66, S7L, and AF6 Sets and Their Subsets As Calculated with the OMx, OMx-D3T, and ODMx Methods.

subset N OM2 OM2-D3T ODM2 OM3 OM3-D3T ODM3
A24-CHNOF
Selected Interatomic Distances
overall 23 0.790 0.500 0.261 0.871 0.262 0.274
hydrogen bonded 5 0.189 0.198 0.114 0.336 0.335 0.371
mixed 13 0.419 0.413 0.386 0.254 0.326 0.326
dispersion 5 2.357 1.027 0.083 3.009 0.023 0.040
Selected Angles
overall 40 13.89 9.97 4.91 8.59 8.80 8.94
hydrogen bonded 13 11.47 11.39 4.67 11.50 11.08 11.30
mixed 21 10.78 6.45 6.00 4.27 9.56 9.77
dispersion 6 30.00 19.18 1.60 17.40 1.20 0.88
S22
Selected Interatomic Distances
overall 105 0.708 0.424 0.300 1.996 0.285 0.295
Selected Angles
overall 14 2.50 2.60 2.40 1.76 0.85 1.12
S66
Selected Interatomic Distances
overall 172 1.010 0.348 0.339 1.942 0.317 0.294
electrostatic 28 0.175 0.173 0.226 0.286 0.283 0.313
mixed 63 0.572 0.415 0.383 0.762 0.361 0.327
dispersion 81 1.639 0.356 0.345 3.432 0.295 0.263
Selected Angles
overall 141 21.53 12.32 12.89 20.69 12.99 11.62
electrostatic 28 10.84 13.30 13.74 9.76 9.97 7.31
mixed 52 15.66 14.54 17.21 20.07 19.73 17.92
dispersion 61 31.44 9.97 8.82 26.23 8.63 8.22
S7L
Selected Interatomic Distances
overall 28 15.579 0.420 0.389 10.540 0.393 0.386
C···C 20 21.662 0.421 0.409 14.479 0.468 0.450
H···H 8 0.370 0.416 0.340 0.694 0.207 0.227
AF6
Selected Interatomic Distances
overall 27 0.502 0.168 0.163 0.566 0.165 0.198
Selected Angles
overall 74 15.44 6.42 6.28 16.33 7.03 7.54