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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 28.85 | -6.4863 | 29.08 | -6.2603 |
| 2 | 29.14 | -1.7760 | 27.86 | -3.0560 |
| 3 | 26.23 | -2.0728 | 27.17 | -1.1338 |
| 4 | 35.77 | -3.7901 | 34.56 | -4.9991 |
| 5 | 26.24 | -1.9365 | 25.90 | -2.2755 |
| 6 | 31.84 | -3.8034 | 27.96 | -7.6804 |
| 7 | 24.88 | 2.7404 | 16.25 | -5.8916 |
| 8 | 23.56 | 5.2950 | 14.47 | -3.7940 |
| 9 | 23.19 | 13.3893 | 9.68 | -0.1217 |
| 10 | 14.88 | -8.6680 | 14.70 | -8.8450 |
| 11 | 25.47 | -0.8308 | 22.49 | -3.8058 |
| 12 | 19.90 | 1.8022 | 16.18 | -1.9208 |
| 13 | 16.53 | 4.3279 | 11.90 | -0.3001 |
| 14 | 12.29 | 1.1949 | 8.50 | -2.6021 |
| 15 | 9.11 | 3.8058 | 4.73 | -0.5652 |
| 16 | 8.85 | 4.8468 | 3.90 | -0.0982 |
| 17 | 15.66 | 4.1582 | 10.63 | -0.8738 |
| 18 | 10.13 | 6.1335 | 4.04 | 0.0375 |
| 19 | 5.10 | 6.5003 | -0.98 | 0.4153 |
| 20 | 23.62 | 8.6411 | 14.51 | -0.4709 |
| 21 | 22.35 | 8.8162 | 13.48 | -0.0528 |
| 22 | 29.45 | 9.6441 | 22.01 | 2.2061 |
| 23 | 35.60 | 10.2440 | 27.26 | 1.9080 |
| 24 | 28.35 | 10.2520 | 19.84 | 1.7350 |
| 25 | 28.24 | 10.0488 | 19.15 | 0.9528 |
| 26 | 38.79 | 10.7144 | 30.75 | 2.6764 |
| MD | 3.58 | -1.72 | ||
| MAD | 5.84 | 2.49 | ||
| RMSD | 6.80 | 3.47 | ||
| max | 13.39 | 2.68 | ||
| min | -8.67 | -8.85 | ||