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.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 14.97 | -3.1743 | 14.80 | -3.3357 |
| 2 | 74.15 | -9.0685 | 73.92 | -9.3011 |
| 3 | 36.77 | -5.4080 | 36.73 | -5.4534 |
| 4 | 36.77 | -5.4080 | 36.73 | -5.4534 |
| 5 | 15.46 | -2.5435 | 15.43 | -2.5696 |
| 6 | 15.46 | -2.5435 | 15.43 | -2.5696 |
| 7 | 26.74 | -3.6360 | 26.51 | -3.8749 |
| 8 | 50.40 | -6.6250 | 49.93 | -7.0872 |
| 9 | -3.60 | -5.8724 | -3.67 | -5.9413 |
| 10 | 99.31 | -6.8735 | 99.24 | -6.9438 |
| 11 | 1.21 | -6.2209 | 0.61 | -6.8188 |
| 12 | 53.76 | -6.4089 | 53.38 | -6.7859 |
| 13 | -4.55 | -4.2127 | -5.03 | -4.6856 |
| 14 | -4.55 | -4.2127 | -5.03 | -4.6856 |
| 15 | 11.36 | -2.0205 | 11.47 | -1.9119 |
| 16 | 11.36 | -2.0205 | 11.47 | -1.9119 |
| 17 | -0.02 | -3.1166 | -0.77 | -3.8710 |
| 18 | -0.02 | -3.1166 | -0.77 | -3.8710 |
| 19 | 10.85 | -2.7576 | 10.82 | -2.7938 |
| 20 | 10.85 | -2.7576 | 10.82 | -2.7938 |
| 21 | -17.30 | -4.7596 | -17.91 | -5.3662 |
| 22 | 19.35 | -0.7570 | 18.69 | -1.4156 |
| 23 | 1.09 | -1.8002 | 1.10 | -1.7867 |
| 24 | 28.91 | -0.7068 | 28.92 | -0.7031 |
| 25 | -7.54 | -4.7620 | -8.14 | -5.3646 |
| 26 | 14.23 | -3.1039 | 13.70 | -3.6337 |
| 27 | 7.88 | -3.0754 | 7.83 | -3.1275 |
| 28 | 47.21 | 0.0097 | 46.98 | -0.2232 |
| 29 | 10.47 | -4.2242 | 10.41 | -4.2790 |
| 30 | 11.51 | 0.7948 | 11.47 | 0.7528 |
| 31 | 1.37 | -1.7963 | 1.18 | -1.9882 |
| 32 | 24.37 | 1.6906 | 24.24 | 1.5573 |
| 33 | 1.36 | -0.3550 | 1.06 | -0.6592 |
| 34 | 41.97 | 0.2168 | 41.78 | 0.0313 |
| 35 | 4.94 | -1.9136 | 4.02 | -2.8304 |
| 36 | 31.33 | -1.6355 | 31.17 | -1.8008 |
| 37 | 46.66 | -1.5046 | 46.70 | -1.4630 |
| 38 | 33.10 | -0.0106 | 33.13 | 0.0218 |
| 39 | 2.13 | -3.5673 | 2.05 | -3.6540 |
| 40 | 4.06 | -4.6430 | 3.97 | -4.7304 |
| 41 | 1.77 | -3.3285 | 1.62 | -3.4791 |
| 42 | 16.74 | -4.4622 | 16.59 | -4.6106 |
| 43 | 8.56 | -3.5426 | 8.32 | -3.7800 |
| 44 | 12.66 | -2.6446 | 12.43 | -2.8698 |
| 45 | 3.22 | -3.4809 | 2.85 | -3.8517 |
| 46 | 14.09 | -5.5126 | 13.71 | -5.8934 |
| 47 | 7.39 | -2.2101 | 7.37 | -2.2346 |
| 48 | 7.39 | -2.2101 | 7.37 | -2.2346 |
| 49 | -0.60 | -3.7994 | -1.00 | -4.2021 |
| 50 | 8.41 | -4.2852 | 8.01 | -4.6937 |
| 51 | -1.50 | -3.1973 | -1.97 | -3.6732 |
| 52 | 4.52 | -3.3751 | 4.06 | -3.8394 |
| 53 | 0.25 | -3.1450 | -0.23 | -3.6316 |
| 54 | 15.88 | -4.0236 | 15.23 | -4.6682 |
| 55 | -4.01 | -5.8094 | -4.16 | -5.9590 |
| 56 | 26.61 | -6.7867 | 26.46 | -6.9362 |
| 57 | 10.05 | -3.6458 | 9.78 | -3.9177 |
| 58 | 3.90 | -4.2016 | 3.61 | -4.4856 |
| 59 | 1.32 | -1.7793 | 1.18 | -1.9236 |
| 60 | 22.52 | -0.6820 | 22.32 | -0.8769 |
| 61 | 6.69 | -4.0123 | 6.58 | -4.1159 |
| 62 | 8.75 | -4.3545 | 8.64 | -4.4583 |
| 63 | 2.04 | -1.4596 | 1.85 | -1.6483 |
| 64 | 15.15 | -2.1513 | 14.94 | -2.3555 |
| 65 | 4.36 | -5.4427 | 4.28 | -5.5178 |
| 66 | 4.22 | -6.1762 | 4.15 | -6.2519 |
| 67 | 5.29 | -2.7138 | 4.90 | -3.0997 |
| 68 | 19.16 | -3.2437 | 18.78 | -3.6208 |
| 69 | 7.39 | -0.1128 | 6.75 | -0.7531 |
| 70 | 16.50 | -1.7959 | 16.02 | -2.2794 |
| 71 | 8.93 | -1.4747 | 8.34 | -2.0602 |
| 72 | 15.53 | -1.8674 | 14.79 | -2.6052 |
| 73 | 11.53 | -2.9711 | 11.08 | -3.4248 |
| 74 | 13.38 | -4.4170 | 12.93 | -4.8749 |
| 75 | 38.15 | -0.2489 | 38.11 | -0.2874 |
| 76 | 38.15 | -0.2489 | 38.11 | -0.2874 |
| MD | -3.14 | -3.40 | ||
| MAD | 3.21 | 3.47 | ||
| RMSD | 3.73 | 3.98 | ||