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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 10.90 | -7.2412 | 10.68 | -7.4595 |
| 2 | 59.69 | -23.5270 | 59.40 | -23.8247 |
| 3 | 29.20 | -12.9837 | 29.14 | -13.0364 |
| 4 | 29.20 | -12.9837 | 29.14 | -13.0364 |
| 5 | 11.60 | -6.3990 | 11.55 | -6.4510 |
| 6 | 11.60 | -6.3990 | 11.55 | -6.4510 |
| 7 | 17.81 | -12.5705 | 17.46 | -12.9205 |
| 8 | 42.12 | -14.9019 | 41.52 | -15.5020 |
| 9 | -9.96 | -12.2301 | -10.09 | -12.3641 |
| 10 | 80.93 | -25.2466 | 80.80 | -25.3822 |
| 11 | -6.45 | -13.8820 | -7.30 | -14.7277 |
| 12 | 40.50 | -19.6713 | 39.90 | -20.2694 |
| 13 | -11.75 | -11.4079 | -12.31 | -11.9708 |
| 14 | -11.75 | -11.4079 | -12.31 | -11.9708 |
| 15 | 5.28 | -8.0995 | 5.44 | -7.9390 |
| 16 | 5.28 | -8.0995 | 5.44 | -7.9390 |
| 17 | -5.91 | -9.0080 | -6.83 | -9.9300 |
| 18 | -5.91 | -9.0080 | -6.83 | -9.9300 |
| 19 | 5.59 | -8.0187 | 5.61 | -7.9995 |
| 20 | 5.59 | -8.0187 | 5.61 | -7.9995 |
| 21 | -22.48 | -9.9369 | -23.21 | -10.6713 |
| 22 | 10.61 | -9.5030 | 9.82 | -10.2933 |
| 23 | -2.05 | -4.9412 | -2.01 | -4.9014 |
| 24 | 20.43 | -9.1875 | 20.50 | -9.1193 |
| 25 | -14.71 | -11.9329 | -15.45 | -12.6709 |
| 26 | 6.10 | -11.2327 | 5.46 | -11.8653 |
| 27 | 1.22 | -9.7374 | 1.24 | -9.7234 |
| 28 | 40.53 | -6.6742 | 40.34 | -6.8609 |
| 29 | 6.78 | -7.9076 | 6.72 | -7.9694 |
| 30 | 8.51 | -2.2073 | 8.47 | -2.2547 |
| 31 | -0.94 | -4.1129 | -1.18 | -4.3510 |
| 32 | 23.74 | 1.0603 | 23.57 | 0.8878 |
| 33 | 0.37 | -1.3500 | -0.05 | -1.7660 |
| 34 | 39.45 | -2.3047 | 39.20 | -2.5503 |
| 35 | 3.20 | -3.6522 | 1.87 | -4.9782 |
| 36 | 26.56 | -6.4084 | 26.31 | -6.6559 |
| 37 | 47.33 | -0.8303 | 47.38 | -0.7833 |
| 38 | 31.56 | -1.5550 | 31.59 | -1.5187 |
| 39 | -0.28 | -5.9802 | -0.38 | -6.0765 |
| 40 | 1.73 | -6.9653 | 1.64 | -7.0625 |
| 41 | -3.17 | -8.2693 | -3.34 | -8.4421 |
| 42 | 12.22 | -8.9766 | 12.05 | -9.1469 |
| 43 | 6.79 | -5.3066 | 6.46 | -5.6413 |
| 44 | 9.64 | -5.6591 | 9.32 | -5.9799 |
| 45 | -2.58 | -9.2816 | -3.19 | -9.8866 |
| 46 | 9.96 | -9.6364 | 9.35 | -10.2528 |
| 47 | 5.01 | -4.5931 | 4.98 | -4.6209 |
| 48 | 5.01 | -4.5931 | 4.98 | -4.6209 |
| 49 | -9.01 | -12.2053 | -9.54 | -12.7432 |
| 50 | 1.08 | -11.6184 | 0.54 | -12.1629 |
| 51 | -3.83 | -5.5346 | -4.51 | -6.2098 |
| 52 | 1.03 | -6.8722 | 0.37 | -7.5344 |
| 53 | -5.98 | -9.3789 | -6.78 | -10.1815 |
| 54 | 11.57 | -8.3292 | 10.57 | -9.3293 |
| 55 | -10.77 | -12.5710 | -10.94 | -12.7413 |
| 56 | 21.78 | -11.6245 | 21.61 | -11.7946 |
| 57 | 1.58 | -12.1227 | 1.14 | -12.5615 |
| 58 | 1.88 | -6.2239 | 1.42 | -6.6764 |
| 59 | -1.07 | -4.1709 | -1.30 | -4.4041 |
| 60 | 20.93 | -2.2654 | 20.64 | -2.5564 |
| 61 | 4.32 | -6.3828 | 4.20 | -6.4990 |
| 62 | 1.17 | -11.9291 | 1.05 | -12.0455 |
| 63 | -0.51 | -4.0064 | -0.75 | -4.2478 |
| 64 | 13.08 | -4.2240 | 12.82 | -4.4829 |
| 65 | -8.05 | -17.8512 | -8.13 | -17.9344 |
| 66 | -2.89 | -13.2900 | -2.97 | -13.3738 |
| 67 | 3.60 | -4.3986 | 3.02 | -4.9806 |
| 68 | 12.56 | -9.8381 | 11.99 | -10.4102 |
| 69 | 5.81 | -1.6912 | 4.84 | -2.6578 |
| 70 | 9.76 | -8.5352 | 8.99 | -9.3058 |
| 71 | 4.69 | -5.7124 | 3.75 | -6.6509 |
| 72 | 12.15 | -5.2495 | 11.02 | -6.3790 |
| 73 | 7.50 | -7.0036 | 6.78 | -7.7151 |
| 74 | 9.95 | -7.8452 | 9.24 | -8.5615 |
| 75 | 34.72 | -3.6792 | 34.56 | -3.8355 |
| 76 | 34.72 | -3.6792 | 34.56 | -3.8355 |
| MD | -8.30 | -8.67 | ||
| MAD | 8.33 | 8.69 | ||
| RMSD | 9.56 | 9.89 | ||