All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 17.58 | -0.5632 | 17.38 | -0.7591 |
| 2 | 80.97 | -2.2527 | 80.68 | -2.5358 |
| 3 | 40.76 | -1.4155 | 40.71 | -1.4712 |
| 4 | 40.76 | -1.4155 | 40.71 | -1.4712 |
| 5 | 17.50 | -0.4988 | 17.47 | -0.5290 |
| 6 | 17.50 | -0.4988 | 17.47 | -0.5290 |
| 7 | 31.71 | 1.3295 | 31.43 | 1.0507 |
| 8 | 55.12 | -1.8953 | 54.57 | -2.4480 |
| 9 | -0.97 | -3.2430 | -1.05 | -3.3170 |
| 10 | 108.51 | 2.3334 | 108.44 | 2.2576 |
| 11 | 5.93 | -1.4967 | 5.25 | -2.1802 |
| 12 | 61.07 | 0.8964 | 60.65 | 0.4841 |
| 13 | -0.92 | -0.5757 | -1.49 | -1.1463 |
| 14 | -0.92 | -0.5757 | -1.49 | -1.1463 |
| 15 | 14.25 | 0.8655 | 14.37 | 0.9940 |
| 16 | 14.25 | 0.8655 | 14.37 | 0.9940 |
| 17 | 3.16 | 0.0643 | 2.25 | -0.8481 |
| 18 | 3.16 | 0.0643 | 2.25 | -0.8481 |
| 19 | 13.62 | 0.0072 | 13.56 | -0.0482 |
| 20 | 13.62 | 0.0072 | 13.56 | -0.0482 |
| 21 | -14.63 | -2.0903 | -15.36 | -2.8225 |
| 22 | 23.65 | 3.5382 | 22.85 | 2.7421 |
| 23 | 2.79 | -0.1000 | 2.80 | -0.0881 |
| 24 | 32.84 | 3.2197 | 32.84 | 3.2174 |
| 25 | -3.86 | -1.0829 | -4.58 | -1.8046 |
| 26 | 18.59 | 1.2598 | 17.96 | 0.6260 |
| 27 | 11.01 | 0.0474 | 10.93 | -0.0315 |
| 28 | 51.31 | 4.1078 | 51.01 | 3.8116 |
| 29 | 12.28 | -2.4098 | 12.21 | -2.4770 |
| 30 | 13.06 | 2.3446 | 13.01 | 2.2931 |
| 31 | 2.39 | -0.7773 | 2.16 | -1.0115 |
| 32 | 24.77 | 2.0864 | 24.60 | 1.9241 |
| 33 | 1.84 | 0.1186 | 1.48 | -0.2433 |
| 34 | 44.18 | 2.4309 | 43.96 | 2.2123 |
| 35 | 5.74 | -1.1085 | 4.67 | -2.1798 |
| 36 | 35.11 | 2.1397 | 34.92 | 1.9542 |
| 37 | 46.53 | -1.6253 | 46.59 | -1.5743 |
| 38 | 33.93 | 0.8181 | 33.97 | 0.8578 |
| 39 | 4.41 | -1.2907 | 4.30 | -1.3971 |
| 40 | 5.17 | -3.5260 | 5.07 | -3.6332 |
| 41 | 4.32 | -0.7780 | 4.14 | -0.9627 |
| 42 | 19.52 | -1.6803 | 19.34 | -1.8622 |
| 43 | 9.33 | -2.7680 | 9.04 | -3.0552 |
| 44 | 14.58 | -0.7151 | 14.31 | -0.9873 |
| 45 | 6.56 | -0.1375 | 6.13 | -0.5706 |
| 46 | 16.51 | -3.0926 | 16.06 | -3.5379 |
| 47 | 8.47 | -1.1252 | 8.44 | -1.1552 |
| 48 | 8.47 | -1.1252 | 8.44 | -1.1552 |
| 49 | 4.18 | 0.9818 | 3.69 | 0.4932 |
| 50 | 12.39 | -0.3053 | 11.90 | -0.8009 |
| 51 | 0.03 | -1.6733 | -0.55 | -2.2473 |
| 52 | 6.04 | -1.8557 | 5.48 | -2.4155 |
| 53 | 3.78 | 0.3834 | 3.24 | -0.1577 |
| 54 | 18.21 | -1.6946 | 17.47 | -2.4278 |
| 55 | -0.42 | -2.2160 | -0.60 | -2.3996 |
| 56 | 29.16 | -4.2357 | 28.98 | -4.4191 |
| 57 | 14.21 | 0.5138 | 13.89 | 0.1913 |
| 58 | 5.65 | -2.4465 | 5.32 | -2.7838 |
| 59 | 2.59 | -0.5141 | 2.42 | -0.6843 |
| 60 | 22.56 | -0.6399 | 22.33 | -0.8722 |
| 61 | 8.77 | -1.9310 | 8.64 | -2.0581 |
| 62 | 12.08 | -1.0236 | 11.95 | -1.1509 |
| 63 | 3.49 | -0.0086 | 3.26 | -0.2381 |
| 64 | 15.36 | -1.9448 | 15.11 | -2.1933 |
| 65 | 9.91 | 0.1101 | 9.82 | 0.0178 |
| 66 | 7.37 | -3.0326 | 7.27 | -3.1255 |
| 67 | 6.89 | -1.1059 | 6.44 | -1.5617 |
| 68 | 22.05 | -0.3505 | 21.60 | -0.7956 |
| 69 | 8.81 | 1.3138 | 8.07 | 0.5742 |
| 70 | 19.49 | 1.1922 | 18.94 | 0.6430 |
| 71 | 11.32 | 0.9225 | 10.67 | 0.2722 |
| 72 | 17.53 | 0.1315 | 16.70 | -0.7038 |
| 73 | 13.80 | -0.6975 | 13.28 | -1.2247 |
| 74 | 15.53 | -2.2655 | 15.00 | -2.7979 |
| 75 | 39.83 | 1.4349 | 39.78 | 1.3766 |
| 76 | 39.83 | 1.4349 | 39.78 | 1.3766 |
| MD | -0.41 | -0.72 | ||
| MAD | 1.38 | 1.52 | ||
| RMSD | 1.72 | 1.84 | ||