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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 18.14 | 0.0039 | 18.01 | -0.1275 |
| 2 | 77.76 | -5.4631 | 77.57 | -5.6526 |
| 3 | 40.12 | -2.0613 | 40.08 | -2.0984 |
| 4 | 40.12 | -2.0613 | 40.08 | -2.0984 |
| 5 | 17.23 | -0.7694 | 17.21 | -0.7903 |
| 6 | 17.23 | -0.7694 | 17.21 | -0.7903 |
| 7 | 29.73 | -0.6475 | 29.54 | -0.8397 |
| 8 | 53.44 | -3.5818 | 53.06 | -3.9564 |
| 9 | 2.45 | 0.1845 | 2.40 | 0.1305 |
| 10 | 104.74 | -1.4398 | 104.68 | -1.4950 |
| 11 | 4.75 | -2.6777 | 4.27 | -3.1570 |
| 12 | 57.67 | -2.5034 | 57.37 | -2.8022 |
| 13 | -3.98 | -3.6444 | -4.37 | -4.0289 |
| 14 | -3.98 | -3.6444 | -4.37 | -4.0289 |
| 15 | 11.67 | -1.7053 | 11.76 | -1.6171 |
| 16 | 11.67 | -1.7053 | 11.76 | -1.6171 |
| 17 | 1.01 | -2.0913 | 0.40 | -2.7048 |
| 18 | 1.01 | -2.0913 | 0.40 | -2.7048 |
| 19 | 11.75 | -1.8628 | 11.72 | -1.8943 |
| 20 | 11.75 | -1.8628 | 11.72 | -1.8943 |
| 21 | -16.39 | -3.8521 | -16.89 | -4.3452 |
| 22 | 19.99 | -0.1172 | 19.46 | -0.6528 |
| 23 | 1.53 | -1.3604 | 1.54 | -1.3502 |
| 24 | 29.50 | -0.1192 | 29.50 | -0.1170 |
| 25 | -6.95 | -4.1705 | -7.44 | -4.6600 |
| 26 | 14.41 | -2.9175 | 13.98 | -3.3479 |
| 27 | 8.32 | -2.6373 | 8.28 | -2.6830 |
| 28 | 47.21 | 0.0101 | 47.02 | -0.1824 |
| 29 | 13.28 | -1.4094 | 13.24 | -1.4541 |
| 30 | 11.28 | 0.5632 | 11.25 | 0.5289 |
| 31 | 2.66 | -0.5136 | 2.50 | -0.6701 |
| 32 | 23.90 | 1.2237 | 23.80 | 1.1151 |
| 33 | 2.43 | 0.7131 | 2.19 | 0.4670 |
| 34 | 42.24 | 0.4918 | 42.09 | 0.3422 |
| 35 | 6.36 | -0.4945 | 5.62 | -1.2336 |
| 36 | 32.85 | -0.1160 | 32.72 | -0.2478 |
| 37 | 47.72 | -0.4427 | 47.75 | -0.4087 |
| 38 | 33.13 | 0.0170 | 33.15 | 0.0434 |
| 39 | 4.10 | -1.6043 | 4.02 | -1.6751 |
| 40 | 5.89 | -2.8145 | 5.81 | -2.8859 |
| 41 | 3.67 | -1.4338 | 3.54 | -1.5568 |
| 42 | 19.32 | -1.8783 | 19.20 | -1.9995 |
| 43 | 9.79 | -2.3107 | 9.60 | -2.5037 |
| 44 | 14.14 | -1.1574 | 13.96 | -1.3405 |
| 45 | 4.98 | -1.7211 | 4.68 | -2.0194 |
| 46 | 16.28 | -3.3189 | 15.97 | -3.6253 |
| 47 | 8.72 | -0.8813 | 8.70 | -0.9013 |
| 48 | 8.72 | -0.8813 | 8.70 | -0.9013 |
| 49 | 1.70 | -1.5002 | 1.37 | -1.8279 |
| 50 | 10.91 | -1.7949 | 10.57 | -2.1273 |
| 51 | -0.12 | -1.8161 | -0.50 | -2.2027 |
| 52 | 6.03 | -1.8731 | 5.65 | -2.2503 |
| 53 | 2.23 | -1.1678 | 1.84 | -1.5555 |
| 54 | 17.78 | -2.1164 | 17.27 | -2.6327 |
| 55 | -0.82 | -2.6231 | -0.95 | -2.7454 |
| 56 | 30.10 | -3.2965 | 29.98 | -3.4186 |
| 57 | 12.43 | -1.2652 | 12.22 | -1.4849 |
| 58 | 5.89 | -2.2125 | 5.66 | -2.4421 |
| 59 | 2.49 | -0.6055 | 2.38 | -0.7220 |
| 60 | 23.39 | 0.1878 | 23.23 | 0.0301 |
| 61 | 8.88 | -1.8223 | 8.79 | -1.9069 |
| 62 | 11.07 | -2.0281 | 10.99 | -2.1129 |
| 63 | 3.30 | -0.2006 | 3.15 | -0.3544 |
| 64 | 16.13 | -1.1731 | 15.96 | -1.3395 |
| 65 | 8.10 | -1.6995 | 8.04 | -1.7609 |
| 66 | 7.70 | -2.7039 | 7.63 | -2.7657 |
| 67 | 6.84 | -1.1600 | 6.53 | -1.4717 |
| 68 | 20.65 | -1.7484 | 20.35 | -2.0528 |
| 69 | 8.53 | 1.0287 | 8.01 | 0.5135 |
| 70 | 18.09 | -0.2088 | 17.70 | -0.5963 |
| 71 | 10.23 | -0.1691 | 9.76 | -0.6358 |
| 72 | 16.58 | -0.8230 | 15.99 | -1.4138 |
| 73 | 12.77 | -1.7322 | 12.40 | -2.0970 |
| 74 | 14.86 | -2.9352 | 14.50 | -3.3035 |
| 75 | 39.08 | 0.6812 | 39.05 | 0.6498 |
| 76 | 39.08 | 0.6812 | 39.05 | 0.6498 |
| MD | -1.44 | -1.66 | ||
| MAD | 1.59 | 1.77 | ||
| RMSD | 1.95 | 2.15 | ||