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 | 4.25 | -0.7636 | 5.16 | 0.1474 |
| 2 | 13.43 | -2.3664 | 16.86 | 1.0626 |
| 3 | 24.67 | -2.7256 | 29.71 | 2.3104 |
| 4 | 32.69 | -3.2074 | 38.66 | 2.7566 |
| 5 | 38.20 | -7.7982 | 49.43 | 3.4318 |
| 6 | 38.69 | -7.1150 | 49.30 | 3.5000 |
| 7 | 40.09 | -5.2059 | 48.85 | 3.5491 |
| 8 | 40.46 | -3.8372 | 47.32 | 3.0238 |
| 9 | 62.07 | -10.5308 | 78.39 | 5.7932 |
| 10 | 62.00 | -10.5951 | 78.32 | 5.7179 |
| 11 | 174.37 | -25.7251 | 213.37 | 13.2669 |
| 12 | 170.28 | -42.3208 | 222.23 | 9.6282 |
| 13 | 172.53 | -42.4698 | 221.88 | 6.8802 |
| 14 | 175.94 | -41.9565 | 223.98 | 6.0775 |
| 15 | 34.85 | 1.3531 | 36.21 | 2.7121 |
| 16 | 57.30 | 0.4023 | 60.10 | 3.1963 |
| 17 | 75.68 | -0.8170 | 79.67 | 3.1710 |
| 18 | 111.31 | -6.4947 | 123.00 | 5.2043 |
| 19 | 110.82 | -4.0842 | 119.06 | 4.1568 |
| 20 | 26.91 | 0.3066 | 27.62 | 1.0186 |
| 21 | 47.65 | -0.7486 | 49.51 | 1.1134 |
| 22 | 65.11 | -2.4925 | 68.57 | 0.9745 |
| 23 | 77.67 | -7.1318 | 85.35 | 0.5522 |
| 24 | 78.40 | -6.4036 | 86.98 | 2.1774 |
| 25 | 90.67 | -10.0311 | 103.52 | 2.8159 |
| 26 | 104.06 | -11.6398 | 119.36 | 3.6592 |
| 27 | 20.64 | -7.8617 | 23.05 | -5.4457 |
| MD | -9.71 | 3.42 | ||
| MAD | 9.87 | 3.83 | ||
| RMSD | 15.96 | 4.75 | ||
| max | 1.35 | 13.27 | ||
| min | -42.47 | -5.45 | ||