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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.96 | -2.7589 | -17.61 | -2.4119 |
| 2 | -5.62 | -7.5231 | -5.21 | -7.1101 |
| 3 | 3.70 | -3.1014 | 3.89 | -2.9064 |
| 4 | 1.81 | -5.5879 | 2.80 | -4.5959 |
| 5 | -2.15 | -2.2491 | -1.54 | -1.6371 |
| 6 | -0.73 | -2.1342 | -0.21 | -1.6102 |
| 7 | -6.04 | -2.8386 | -5.60 | -2.4026 |
| 8 | -3.34 | -2.0424 | -2.93 | -1.6324 |
| 9 | -3.88 | -2.0833 | -3.48 | -1.6793 |
| 10 | -20.36 | -2.8561 | -20.05 | -2.5541 |
| 11 | -12.38 | -2.3848 | -12.13 | -2.1328 |
| 12 | -11.95 | -3.3499 | -11.79 | -3.1939 |
| 13 | -8.53 | -2.2293 | -8.17 | -1.8713 |
| 14 | -8.89 | -2.5930 | -8.52 | -2.2240 |
| 15 | -9.02 | -2.4203 | -8.72 | -2.1213 |
| 16 | -8.68 | -2.2809 | -8.40 | -1.9979 |
| 17 | -5.01 | -2.0121 | -4.39 | -1.3941 |
| 18 | -6.07 | -2.1679 | -6.01 | -2.1139 |
| 19 | -15.45 | -3.4479 | -15.16 | -3.1649 |
| 20 | 3.24 | -1.4637 | 3.63 | -1.0717 |
| 21 | -16.41 | -3.8097 | -15.88 | -3.2797 |
| 22 | -14.86 | -3.7565 | -14.52 | -3.4165 |
| 23 | -13.62 | -5.0235 | -13.26 | -4.6645 |
| 24 | -16.78 | -3.9777 | -15.96 | -3.1557 |
| 25 | -6.23 | -2.9323 | -5.93 | -2.6263 |
| 26 | -6.43 | -2.5253 | -6.00 | -2.0973 |
| 27 | -5.22 | -2.5242 | -4.71 | -2.0102 |
| 28 | -8.97 | -3.0737 | -8.73 | -2.8307 |
| 29 | -9.92 | -3.7205 | -9.53 | -3.3255 |
| 30 | -6.50 | -2.2962 | -6.27 | -2.0712 |
| 31 | -0.34 | -1.0425 | -0.22 | -0.9165 |
| 32 | -14.37 | -3.5674 | -14.14 | -3.3424 |
| 33 | -12.34 | -3.9445 | -12.14 | -3.7425 |
| 34 | 0.88 | -1.8245 | 1.10 | -1.6045 |
| 35 | -12.62 | -3.2248 | -12.47 | -3.0728 |
| 36 | -2.95 | -2.9486 | -2.50 | -2.5006 |
| 37 | -6.36 | -3.4641 | -5.87 | -2.9731 |
| 38 | -30.09 | -7.5857 | -29.68 | -7.1757 |
| 39 | -30.99 | -6.8907 | -30.35 | -6.2497 |
| 40 | -32.73 | -7.3332 | -32.21 | -6.8092 |
| 41 | -17.38 | -4.2813 | -17.22 | -4.1163 |
| 42 | -11.70 | -5.2993 | -10.30 | -3.8993 |
| 43 | -4.19 | -1.8941 | -3.30 | -0.9961 |
| MD | -3.36 | -2.95 | ||
| MAD | 3.36 | 2.95 | ||
| RMSD | 3.72 | 3.32 | ||
| max | -1.04 | -0.92 | ||
| min | -7.59 | -7.18 | ||