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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.27 | -2.0706 | -17.09 | -1.8933 |
| 2 | -2.85 | -4.7528 | -2.57 | -4.4741 |
| 3 | 4.70 | -2.0971 | 4.91 | -1.8910 |
| 4 | -2.80 | -9.8019 | -2.21 | -9.2121 |
| 5 | -1.12 | -1.2183 | -0.78 | -0.8800 |
| 6 | 0.31 | -1.0947 | 0.61 | -0.7910 |
| 7 | -4.75 | -1.5503 | -4.45 | -1.2472 |
| 8 | -2.47 | -1.1734 | -2.24 | -0.9381 |
| 9 | -3.37 | -1.5697 | -3.15 | -1.3501 |
| 10 | -19.89 | -2.3925 | -19.75 | -2.2473 |
| 11 | -12.15 | -2.1529 | -12.00 | -2.0006 |
| 12 | -10.88 | -2.2829 | -10.79 | -2.1944 |
| 13 | -7.85 | -1.5488 | -7.69 | -1.3855 |
| 14 | -7.97 | -1.6712 | -7.80 | -1.5022 |
| 15 | -8.21 | -1.6096 | -8.00 | -1.4042 |
| 16 | -8.04 | -1.6431 | -7.85 | -1.4536 |
| 17 | -4.36 | -1.3623 | -4.07 | -1.0718 |
| 18 | -5.51 | -1.6066 | -5.42 | -1.5215 |
| 19 | -15.03 | -3.0326 | -14.88 | -2.8773 |
| 20 | 3.65 | -1.0479 | 3.84 | -0.8553 |
| 21 | -15.86 | -3.2621 | -15.63 | -3.0289 |
| 22 | -13.76 | -2.6628 | -13.63 | -2.5327 |
| 23 | -11.98 | -3.3810 | -11.77 | -3.1726 |
| 24 | -16.16 | -3.3613 | -15.81 | -3.0064 |
| 25 | -5.23 | -1.9271 | -4.99 | -1.6949 |
| 26 | -5.78 | -1.8762 | -5.54 | -1.6379 |
| 27 | -4.80 | -2.1012 | -4.60 | -1.9021 |
| 28 | -8.23 | -2.3337 | -7.99 | -2.0858 |
| 29 | -8.82 | -2.6248 | -8.52 | -2.3155 |
| 30 | -6.17 | -1.9734 | -6.06 | -1.8635 |
| 31 | -0.23 | -0.9320 | -0.19 | -0.8879 |
| 32 | -13.69 | -2.8943 | -13.57 | -2.7659 |
| 33 | -11.20 | -2.7980 | -11.07 | -2.6664 |
| 34 | 1.19 | -1.5104 | 1.32 | -1.3776 |
| 35 | -12.11 | -2.7066 | -12.00 | -2.6031 |
| 36 | -1.62 | -1.6174 | -1.36 | -1.3565 |
| 37 | -5.44 | -2.5386 | -5.18 | -2.2777 |
| 38 | -28.46 | -5.9561 | -28.21 | -5.7056 |
| 39 | -29.79 | -5.6889 | -29.47 | -5.3720 |
| 40 | -31.69 | -6.2892 | -31.34 | -5.9440 |
| 41 | -16.10 | -3.0015 | -16.00 | -2.9042 |
| 42 | -10.42 | -4.0225 | -9.67 | -3.2697 |
| 43 | -3.59 | -1.2941 | -3.20 | -0.8988 |
| MD | -2.61 | -2.38 | ||
| MAD | 2.61 | 2.38 | ||
| RMSD | 3.11 | 2.88 | ||