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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.96 | -2.7589 | -17.72 | -2.5175 |
| 2 | -5.62 | -7.5231 | -5.37 | -7.2696 |
| 3 | 3.70 | -3.1014 | 3.86 | -2.9350 |
| 4 | -4.45 | -11.4475 | -3.98 | -10.9825 |
| 5 | -2.15 | -2.2491 | -1.82 | -1.9206 |
| 6 | -0.73 | -2.1342 | -0.44 | -1.8367 |
| 7 | -6.04 | -2.8386 | -5.81 | -2.6108 |
| 8 | -3.34 | -2.0424 | -3.15 | -1.8538 |
| 9 | -3.88 | -2.0833 | -3.68 | -1.8771 |
| 10 | -20.36 | -2.8561 | -20.20 | -2.6997 |
| 11 | -12.38 | -2.3848 | -12.22 | -2.2175 |
| 12 | -11.95 | -3.3499 | -11.86 | -3.2593 |
| 13 | -8.53 | -2.2293 | -8.32 | -2.0198 |
| 14 | -8.89 | -2.5930 | -8.68 | -2.3765 |
| 15 | -9.02 | -2.4203 | -8.79 | -2.1862 |
| 16 | -8.68 | -2.2809 | -8.46 | -2.0559 |
| 17 | -5.01 | -2.0121 | -4.76 | -1.7642 |
| 18 | -6.07 | -2.1679 | -6.01 | -2.1131 |
| 19 | -15.45 | -3.4479 | -15.33 | -3.3293 |
| 20 | 3.24 | -1.4637 | 3.39 | -1.3120 |
| 21 | -16.41 | -3.8097 | -16.20 | -3.6000 |
| 22 | -14.86 | -3.7565 | -14.70 | -3.5998 |
| 23 | -13.62 | -5.0235 | -13.44 | -4.8385 |
| 24 | -16.78 | -3.9777 | -16.45 | -3.6490 |
| 25 | -6.23 | -2.9323 | -5.99 | -2.6925 |
| 26 | -6.43 | -2.5253 | -6.20 | -2.2984 |
| 27 | -5.22 | -2.5242 | -5.07 | -2.3719 |
| 28 | -8.97 | -3.0737 | -8.77 | -2.8727 |
| 29 | -9.92 | -3.7205 | -9.63 | -3.4267 |
| 30 | -6.50 | -2.2962 | -6.42 | -2.2220 |
| 31 | -0.34 | -1.0425 | -0.25 | -0.9474 |
| 32 | -14.37 | -3.5674 | -14.22 | -3.4177 |
| 33 | -12.34 | -3.9445 | -12.16 | -3.7619 |
| 34 | 0.88 | -1.8245 | 1.00 | -1.7024 |
| 35 | -12.62 | -3.2248 | -12.53 | -3.1340 |
| 36 | -2.95 | -2.9486 | -2.65 | -2.6463 |
| 37 | -6.36 | -3.4641 | -6.10 | -3.2030 |
| 38 | -30.09 | -7.5857 | -29.87 | -7.3700 |
| 39 | -30.99 | -6.8907 | -30.65 | -6.5490 |
| 40 | -32.73 | -7.3332 | -32.38 | -6.9796 |
| 41 | -17.38 | -4.2813 | -17.29 | -4.1922 |
| 42 | -11.70 | -5.2993 | -11.11 | -4.7061 |
| 43 | -4.19 | -1.8941 | -3.81 | -1.5062 |
| MD | -3.50 | -3.27 | ||
| MAD | 3.50 | 3.27 | ||
| RMSD | 4.02 | 3.80 | ||