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 |