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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 17.90 | -0.2447 | 17.79 | -0.3467 |
| 2 | 82.97 | -0.2513 | 82.82 | -0.3986 |
| 3 | 41.39 | -0.7944 | 41.36 | -0.8232 |
| 4 | 41.39 | -0.7944 | 41.36 | -0.8232 |
| 5 | 18.11 | 0.1051 | 18.09 | 0.0891 |
| 6 | 18.11 | 0.1051 | 18.09 | 0.0891 |
| 7 | 32.13 | 1.7452 | 31.98 | 1.5978 |
| 8 | 55.33 | -1.6938 | 55.04 | -1.9833 |
| 9 | -1.11 | -3.3827 | -1.15 | -3.4231 |
| 10 | 109.26 | 3.0765 | 109.22 | 3.0353 |
| 11 | 5.75 | -1.6816 | 5.38 | -2.0478 |
| 12 | 61.35 | 1.1847 | 61.13 | 0.9592 |
| 13 | -1.40 | -1.0636 | -1.70 | -1.3617 |
| 14 | -1.40 | -1.0636 | -1.70 | -1.3617 |
| 15 | 14.38 | 0.9957 | 14.44 | 1.0644 |
| 16 | 14.38 | 0.9957 | 14.44 | 1.0644 |
| 17 | 2.69 | -0.4098 | 2.21 | -0.8857 |
| 18 | 2.69 | -0.4098 | 2.21 | -0.8857 |
| 19 | 13.66 | 0.0542 | 13.64 | 0.0281 |
| 20 | 13.66 | 0.0542 | 13.64 | 0.0281 |
| 21 | -15.14 | -2.6039 | -15.53 | -2.9862 |
| 22 | 23.26 | 3.1460 | 22.84 | 2.7305 |
| 23 | 2.82 | -0.0665 | 2.83 | -0.0591 |
| 24 | 33.01 | 3.3917 | 33.01 | 3.3930 |
| 25 | -4.33 | -1.5540 | -4.72 | -1.9353 |
| 26 | 18.22 | 0.8879 | 17.88 | 0.5525 |
| 27 | 11.20 | 0.2398 | 11.16 | 0.2012 |
| 28 | 51.18 | 3.9811 | 51.03 | 3.8296 |
| 29 | 12.80 | -1.8912 | 12.76 | -1.9261 |
| 30 | 13.20 | 2.4797 | 13.17 | 2.4530 |
| 31 | 2.64 | -0.5265 | 2.52 | -0.6482 |
| 32 | 24.57 | 1.8899 | 24.49 | 1.8055 |
| 33 | 1.97 | 0.2451 | 1.78 | 0.0553 |
| 34 | 44.21 | 2.4641 | 44.10 | 2.3490 |
| 35 | 5.65 | -1.2004 | 5.08 | -1.7708 |
| 36 | 34.92 | 1.9528 | 34.82 | 1.8516 |
| 37 | 46.86 | -1.3000 | 46.89 | -1.2735 |
| 38 | 34.31 | 1.2000 | 34.33 | 1.2206 |
| 39 | 4.49 | -1.2069 | 4.44 | -1.2620 |
| 40 | 5.42 | -3.2846 | 5.36 | -3.3402 |
| 41 | 4.71 | -0.3931 | 4.61 | -0.4890 |
| 42 | 19.65 | -1.5478 | 19.56 | -1.6422 |
| 43 | 9.56 | -2.5448 | 9.41 | -2.6945 |
| 44 | 14.96 | -0.3357 | 14.82 | -0.4777 |
| 45 | 7.03 | 0.3299 | 6.80 | 0.1012 |
| 46 | 16.57 | -3.0337 | 16.33 | -3.2687 |
| 47 | 8.91 | -0.6854 | 8.90 | -0.7009 |
| 48 | 8.91 | -0.6854 | 8.90 | -0.7009 |
| 49 | 4.81 | 1.6142 | 4.56 | 1.3597 |
| 50 | 12.81 | 0.1135 | 12.56 | -0.1446 |
| 51 | 0.10 | -1.6031 | -0.20 | -1.9026 |
| 52 | 6.43 | -1.4718 | 6.14 | -1.7640 |
| 53 | 4.22 | 0.8173 | 3.92 | 0.5190 |
| 54 | 18.13 | -1.7660 | 17.74 | -2.1643 |
| 55 | -0.24 | -2.0448 | -0.34 | -2.1401 |
| 56 | 28.94 | -4.4599 | 28.84 | -4.5551 |
| 57 | 14.55 | 0.8471 | 14.38 | 0.6779 |
| 58 | 5.92 | -2.1760 | 5.75 | -2.3529 |
| 59 | 2.90 | -0.1989 | 2.81 | -0.2884 |
| 60 | 22.62 | -0.5824 | 22.50 | -0.7041 |
| 61 | 9.24 | -1.4645 | 9.17 | -1.5304 |
| 62 | 12.45 | -0.6504 | 12.38 | -0.7165 |
| 63 | 3.80 | 0.3002 | 3.68 | 0.1807 |
| 64 | 15.65 | -1.6511 | 15.52 | -1.7804 |
| 65 | 10.42 | 0.6228 | 10.37 | 0.5749 |
| 66 | 8.13 | -2.2690 | 8.08 | -2.3172 |
| 67 | 7.23 | -0.7695 | 6.99 | -1.0095 |
| 68 | 22.29 | -0.1099 | 22.06 | -0.3444 |
| 69 | 9.07 | 1.5710 | 8.67 | 1.1725 |
| 70 | 19.75 | 1.4502 | 19.45 | 1.1509 |
| 71 | 11.74 | 1.3392 | 11.38 | 0.9800 |
| 72 | 17.66 | 0.2566 | 17.20 | -0.1989 |
| 73 | 14.23 | -0.2739 | 13.95 | -0.5534 |
| 74 | 15.76 | -2.0369 | 15.48 | -2.3191 |
| 75 | 40.97 | 2.5671 | 40.95 | 2.5497 |
| 76 | 40.97 | 2.5671 | 40.95 | 2.5497 |
| MD | -0.18 | -0.34 | ||
| MAD | 1.35 | 1.40 | ||
| RMSD | 1.70 | 1.75 | ||