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 | 312.41 | -2.4887 | 312.41 | -2.4887 |
| 2 | 127.51 | 4.2139 | 127.51 | 4.2139 |
| 3 | 207.03 | -7.8690 | 207.03 | -7.8690 |
| 4 | 198.95 | 8.5492 | 198.95 | 8.5492 |
| 5 | 262.89 | 3.2915 | 262.89 | 3.2915 |
| 6 | 334.16 | -1.1376 | 334.16 | -1.1376 |
| 7 | 326.08 | 12.2759 | 326.08 | 12.2759 |
| 8 | 407.99 | 6.2913 | 407.99 | 6.2913 |
| 9 | 123.52 | 5.0172 | 123.52 | 5.0172 |
| 10 | 175.92 | -0.3758 | 175.92 | -0.3758 |
| 11 | 135.54 | -2.4649 | 135.54 | -2.4649 |
| 12 | 183.12 | -4.8756 | 183.12 | -4.8756 |
| 13 | 234.72 | -7.1830 | 234.72 | -7.1830 |
| 14 | 240.17 | 1.1676 | 240.17 | 1.1676 |
| 15 | 297.49 | -1.6117 | 297.49 | -1.6117 |
| 16 | 286.94 | -9.3966 | 286.74 | -9.6016 |
| 17 | 233.97 | -1.7209 | 233.76 | -1.9299 |
| 18 | 306.19 | 5.2701 | 306.19 | 5.2701 |
| 19 | 290.17 | -2.4812 | 290.14 | -2.5092 |
| 20 | 370.32 | -0.9901 | 370.32 | -0.9901 |
| 21 | 247.34 | -8.0432 | 247.69 | -7.6992 |
| 22 | 229.79 | -4.3125 | 229.79 | -4.3125 |
| 23 | 224.42 | -1.9449 | 224.42 | -1.9479 |
| 24 | 223.83 | -3.9910 | 224.15 | -3.6740 |
| 25 | 237.87 | -1.4267 | 237.87 | -1.4267 |
| 26 | 289.72 | -4.7383 | 289.72 | -4.7383 |
| 27 | 257.08 | -7.5094 | 256.98 | -7.6054 |
| 28 | 235.82 | -7.8871 | 235.74 | -7.9671 |
| 29 | 320.29 | -2.6953 | 320.29 | -2.6953 |
| 30 | 353.33 | -6.0350 | 353.33 | -6.0350 |
| 31 | 282.30 | 4.5778 | 282.30 | 4.5778 |
| 32 | 241.36 | -1.4936 | 241.36 | -1.4936 |
| 33 | 213.28 | -2.4565 | 213.28 | -2.4555 |
| 34 | 254.34 | -10.7399 | 254.35 | -10.7369 |
| 35 | 283.30 | -8.4006 | 283.30 | -8.3986 |
| 36 | 257.97 | -3.1856 | 257.97 | -3.1846 |
| MD | -1.86 | -1.85 | ||
| MAD | 4.67 | 4.67 | ||
| RMSD | 5.56 | 5.56 | ||
| max | 12.28 | 12.28 | ||
| min | -10.74 | -10.74 | ||