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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 8.10 | -10.0383 | 7.89 | -10.2543 |
| 2 | 58.93 | -24.2944 | 58.68 | -24.5394 |
| 3 | 26.19 | -15.9912 | 25.98 | -16.1972 |
| 4 | 26.19 | -15.9912 | 25.98 | -16.1972 |
| 5 | 9.11 | -8.8880 | 9.06 | -8.9390 |
| 6 | 9.11 | -8.8880 | 9.06 | -8.9390 |
| 7 | 16.00 | -14.3816 | 15.53 | -14.8516 |
| 8 | 41.04 | -15.9812 | 40.52 | -16.5042 |
| 9 | -11.79 | -14.0633 | -11.89 | -14.1573 |
| 10 | 79.51 | -26.6702 | 79.41 | -26.7652 |
| 11 | -6.70 | -14.1278 | -7.69 | -15.1238 |
| 12 | 41.04 | -19.1335 | 40.09 | -20.0775 |
| 13 | -11.30 | -10.9564 | -11.78 | -11.4364 |
| 14 | -11.30 | -10.9564 | -11.78 | -11.4364 |
| 15 | 5.40 | -7.9822 | 5.75 | -7.6262 |
| 16 | 5.40 | -7.9822 | 5.75 | -7.6262 |
| 17 | -5.69 | -8.7859 | -6.53 | -9.6329 |
| 18 | -5.69 | -8.7859 | -6.53 | -9.6329 |
| 19 | 5.23 | -8.3847 | 5.46 | -8.1537 |
| 20 | 5.23 | -8.3847 | 5.46 | -8.1537 |
| 21 | -22.69 | -10.1548 | -23.31 | -10.7748 |
| 22 | 11.94 | -8.1732 | 11.28 | -8.8342 |
| 23 | -2.47 | -5.3640 | -2.27 | -5.1630 |
| 24 | 21.10 | -8.5193 | 21.47 | -8.1483 |
| 25 | -14.13 | -11.3470 | -15.12 | -12.3400 |
| 26 | 6.25 | -11.0844 | 5.67 | -11.6554 |
| 27 | 1.43 | -9.5331 | 1.20 | -9.7561 |
| 28 | 41.05 | -6.1517 | 40.98 | -6.2187 |
| 29 | 4.55 | -10.1382 | 4.48 | -10.2062 |
| 30 | 8.36 | -2.3565 | 8.31 | -2.4085 |
| 31 | -2.58 | -5.7518 | -2.78 | -5.9508 |
| 32 | 23.18 | 0.5044 | 23.02 | 0.3404 |
| 33 | -1.18 | -2.9014 | -1.92 | -3.6424 |
| 34 | 38.04 | -3.7129 | 37.60 | -4.1479 |
| 35 | 3.69 | -3.1594 | 1.48 | -5.3684 |
| 36 | 25.63 | -7.3394 | 25.18 | -7.7944 |
| 37 | 46.73 | -1.4332 | 46.80 | -1.3602 |
| 38 | 31.81 | -1.2998 | 31.86 | -1.2538 |
| 39 | -2.50 | -8.2042 | -2.56 | -8.2562 |
| 40 | 1.21 | -7.4947 | 1.15 | -7.5477 |
| 41 | -4.62 | -9.7153 | -4.89 | -9.9873 |
| 42 | 10.30 | -10.8950 | 10.04 | -11.1560 |
| 43 | 5.98 | -6.1180 | 5.35 | -6.7500 |
| 44 | 7.56 | -7.7411 | 6.98 | -8.3211 |
| 45 | -3.64 | -10.3379 | -4.47 | -11.1699 |
| 46 | 9.71 | -9.8946 | 8.83 | -10.7676 |
| 47 | 2.30 | -7.2990 | 2.22 | -7.3790 |
| 48 | 2.30 | -7.2990 | 2.22 | -7.3790 |
| 49 | -10.30 | -13.4971 | -11.13 | -14.3341 |
| 50 | 0.36 | -12.3369 | -0.51 | -13.2059 |
| 51 | -4.13 | -5.8343 | -5.06 | -6.7563 |
| 52 | 1.15 | -6.7479 | 0.28 | -7.6189 |
| 53 | -7.02 | -10.4200 | -8.01 | -11.4100 |
| 54 | 11.50 | -8.4025 | 10.04 | -9.8615 |
| 55 | -12.21 | -14.0077 | -12.32 | -14.1167 |
| 56 | 20.63 | -12.7726 | 20.52 | -12.8806 |
| 57 | 1.12 | -12.5795 | 0.57 | -13.1335 |
| 58 | 0.68 | -7.4167 | 0.08 | -8.0217 |
| 59 | -2.93 | -6.0319 | -3.25 | -6.3469 |
| 60 | 20.57 | -2.6322 | 19.87 | -3.3322 |
| 61 | 1.16 | -9.5359 | 1.12 | -9.5839 |
| 62 | 0.02 | -13.0756 | -0.02 | -13.1246 |
| 63 | -2.52 | -6.0240 | -2.73 | -6.2290 |
| 64 | 12.75 | -4.5463 | 12.43 | -4.8663 |
| 65 | -9.62 | -19.4157 | -9.65 | -19.4497 |
| 66 | -4.77 | -15.1665 | -4.80 | -15.2005 |
| 67 | 2.45 | -5.5472 | 1.38 | -6.6172 |
| 68 | 12.45 | -9.9504 | 11.41 | -10.9874 |
| 69 | 4.85 | -2.6526 | 3.25 | -4.2536 |
| 70 | 9.67 | -8.6300 | 8.53 | -9.7700 |
| 71 | 3.98 | -6.4184 | 2.50 | -7.9004 |
| 72 | 11.84 | -5.5611 | 9.92 | -7.4801 |
| 73 | 6.77 | -7.7309 | 5.50 | -8.9979 |
| 74 | 9.45 | -8.3478 | 8.18 | -9.6238 |
| 75 | 34.90 | -3.4968 | 34.50 | -3.9028 |
| 76 | 34.90 | -3.4968 | 34.50 | -3.9028 |
| MD | -9.16 | -9.64 | ||
| MAD | 9.17 | 9.65 | ||
| RMSD | 10.36 | 10.77 | ||
| max | 0.50 | 0.34 | ||
| min | -26.67 | -26.77 | ||