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 | -2.76 | -4.3812 | -2.76 | -4.3774 |
| 2 | 22.18 | 0.2963 | 22.10 | 0.2194 |
| 3 | 8.37 | 1.1683 | 8.41 | 1.2074 |
| 4 | 1.09 | 0.0987 | 0.95 | -0.0420 |
| 5 | 0.31 | -0.6151 | 0.64 | -0.2894 |
| 6 | 3.38 | 0.7584 | 3.12 | 0.5022 |
| 7 | 15.60 | 4.4480 | 15.51 | 4.3564 |
| 8 | 17.96 | -4.9403 | 18.14 | -4.7586 |
| 9 | 8.77 | 1.8316 | 8.52 | 1.5755 |
| 10 | 1.16 | -2.4207 | 2.23 | -1.3541 |
| 11 | -6.04 | -7.9528 | -2.41 | -4.3154 |
| 12 | 56.95 | 10.0046 | 56.46 | 9.5080 |
| 13 | 37.94 | 1.8999 | 37.37 | 1.3262 |
| 14 | 25.39 | 1.1919 | 25.35 | 1.1459 |
| 15 | 7.46 | 0.1993 | 7.59 | 0.3298 |
| 16 | 11.86 | 1.0548 | 11.89 | 1.0754 |
| 17 | 25.26 | -1.7201 | 25.71 | -1.2737 |
| 18 | 10.51 | -0.6479 | 10.33 | -0.8297 |
| 19 | 3.65 | -0.9523 | 3.66 | -0.9446 |
| 20 | 16.98 | -3.2488 | 16.92 | -3.3104 |
| 21 | 1.15 | 0.2091 | 1.05 | 0.1108 |
| 22 | 3.90 | 0.6678 | 3.99 | 0.7589 |
| 23 | 4.75 | -0.5147 | 4.89 | -0.3694 |
| 24 | 10.77 | -1.7543 | 10.84 | -1.6778 |
| 25 | 27.21 | 0.7178 | 27.30 | 0.8113 |
| 26 | 15.61 | -2.5467 | 15.58 | -2.5847 |
| 27 | 56.81 | -7.3634 | 57.20 | -6.9715 |
| 28 | 34.48 | 3.2570 | 34.57 | 3.3464 |
| 29 | 7.15 | -4.7479 | 7.14 | -4.7635 |
| 30 | 9.13 | -0.3676 | 9.00 | -0.5004 |
| 31 | 9.93 | -4.1203 | 10.29 | -3.7615 |
| 32 | 0.99 | -6.1128 | 0.86 | -6.2401 |
| 33 | 9.92 | 4.3032 | 8.96 | 3.3382 |
| 34 | 7.55 | 0.2855 | 7.57 | 0.3088 |
| MD | -0.65 | -0.54 | ||
| MAD | 2.55 | 2.30 | ||
| RMSD | 3.56 | 3.22 | ||