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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 8.72 | -9.4170 | 8.37 | -9.7710 |
| 2 | 61.64 | -21.5841 | 61.21 | -22.0111 |
| 3 | 27.18 | -15.0041 | 26.90 | -15.2791 |
| 4 | 27.18 | -15.0041 | 26.90 | -15.2791 |
| 5 | 9.97 | -8.0273 | 9.91 | -8.0903 |
| 6 | 9.97 | -8.0273 | 9.91 | -8.0903 |
| 7 | 16.37 | -14.0144 | 15.58 | -14.8044 |
| 8 | 42.55 | -14.4699 | 41.61 | -15.4089 |
| 9 | -11.20 | -13.4746 | -11.33 | -13.5956 |
| 10 | 81.16 | -25.0159 | 81.04 | -25.1389 |
| 11 | -6.02 | -13.4531 | -7.50 | -14.9311 |
| 12 | 41.66 | -18.5132 | 40.32 | -19.8452 |
| 13 | -10.33 | -9.9925 | -11.38 | -11.0415 |
| 14 | -10.33 | -9.9925 | -11.38 | -11.0415 |
| 15 | 5.57 | -7.8108 | 5.91 | -7.4698 |
| 16 | 5.57 | -7.8108 | 5.91 | -7.4698 |
| 17 | -5.02 | -8.1250 | -6.76 | -9.8600 |
| 18 | -5.02 | -8.1250 | -6.76 | -9.8600 |
| 19 | 5.29 | -8.3216 | 5.12 | -8.4916 |
| 20 | 5.29 | -8.3216 | 5.12 | -8.4916 |
| 21 | -21.85 | -9.3113 | -23.17 | -10.6263 |
| 22 | 12.71 | -7.4048 | 11.29 | -8.8188 |
| 23 | -2.45 | -5.3356 | -2.33 | -5.2186 |
| 24 | 21.29 | -8.3307 | 21.34 | -8.2807 |
| 25 | -13.13 | -10.3538 | -14.92 | -12.1418 |
| 26 | 7.13 | -10.2019 | 5.85 | -11.4769 |
| 27 | 1.63 | -9.3257 | 1.08 | -9.8807 |
| 28 | 40.66 | -6.5404 | 40.12 | -7.0774 |
| 29 | 5.26 | -9.4325 | 5.09 | -9.5985 |
| 30 | 8.43 | -2.2878 | 8.31 | -2.4148 |
| 31 | -2.00 | -5.1707 | -2.30 | -5.4697 |
| 32 | 23.15 | 0.4660 | 22.93 | 0.2540 |
| 33 | -0.69 | -2.4102 | -1.78 | -3.5002 |
| 34 | 38.21 | -3.5432 | 37.72 | -4.0292 |
| 35 | 4.81 | -2.0444 | 1.56 | -5.2874 |
| 36 | 24.85 | -8.1178 | 24.10 | -8.8668 |
| 37 | 46.88 | -1.2844 | 47.05 | -1.1064 |
| 38 | 31.87 | -1.2364 | 31.99 | -1.1214 |
| 39 | -2.49 | -8.1929 | -2.62 | -8.3209 |
| 40 | 2.64 | -6.0562 | 2.51 | -6.1852 |
| 41 | -3.10 | -8.1952 | -3.55 | -8.6492 |
| 42 | 10.17 | -11.0303 | 9.74 | -11.4593 |
| 43 | 7.35 | -4.7455 | 6.17 | -5.9255 |
| 44 | 7.67 | -7.6275 | 6.64 | -8.6645 |
| 45 | -2.35 | -9.0531 | -3.62 | -10.3211 |
| 46 | 10.59 | -9.0062 | 9.21 | -10.3922 |
| 47 | 3.01 | -6.5923 | 2.82 | -6.7823 |
| 48 | 3.01 | -6.5923 | 2.82 | -6.7823 |
| 49 | -8.96 | -12.1633 | -10.22 | -13.4233 |
| 50 | 1.58 | -11.1171 | 0.24 | -12.4561 |
| 51 | -3.16 | -4.8569 | -4.74 | -6.4369 |
| 52 | 2.30 | -5.6022 | 0.86 | -7.0402 |
| 53 | -5.71 | -9.1116 | -7.13 | -10.5306 |
| 54 | 12.37 | -7.5285 | 10.27 | -9.6255 |
| 55 | -10.97 | -12.7717 | -11.22 | -13.0217 |
| 56 | 20.14 | -13.2624 | 19.89 | -13.5124 |
| 57 | 2.18 | -11.5173 | 1.26 | -12.4363 |
| 58 | 1.75 | -6.3522 | 0.69 | -7.4142 |
| 59 | -2.50 | -5.6023 | -3.01 | -6.1113 |
| 60 | 22.08 | -1.1223 | 20.88 | -2.3153 |
| 61 | 1.47 | -9.2314 | 1.35 | -9.3504 |
| 62 | 1.59 | -11.5145 | 1.47 | -11.6335 |
| 63 | -2.08 | -5.5845 | -2.47 | -5.9655 |
| 64 | 14.48 | -2.8225 | 13.84 | -3.4615 |
| 65 | -8.37 | -18.1732 | -8.46 | -18.2552 |
| 66 | -3.35 | -13.7534 | -3.44 | -13.8364 |
| 67 | 3.57 | -4.4284 | 1.82 | -6.1764 |
| 68 | 13.48 | -8.9153 | 11.84 | -10.5643 |
| 69 | 6.00 | -1.4995 | 3.62 | -3.8805 |
| 70 | 10.78 | -7.5226 | 9.06 | -9.2446 |
| 71 | 5.32 | -5.0783 | 3.15 | -7.2523 |
| 72 | 12.86 | -4.5414 | 10.09 | -7.3144 |
| 73 | 8.05 | -6.4496 | 6.10 | -8.4006 |
| 74 | 10.45 | -7.3489 | 8.46 | -9.3389 |
| 75 | 35.85 | -2.5460 | 34.73 | -3.6690 |
| 76 | 35.85 | -2.5460 | 34.73 | -3.6690 |
| MD | -8.37 | -9.22 | ||
| MAD | 8.39 | 9.22 | ||
| RMSD | 9.58 | 10.29 | ||
| max | 0.47 | 0.25 | ||
| min | -25.02 | -25.14 | ||