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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 16.84 | -1.3049 | 16.67 | -1.4679 |
| 2 | 76.75 | -6.4672 | 76.56 | -6.6642 |
| 3 | 37.69 | -4.4941 | 37.56 | -4.6201 |
| 4 | 37.69 | -4.4941 | 37.56 | -4.6201 |
| 5 | 15.83 | -2.1736 | 15.80 | -2.2026 |
| 6 | 15.83 | -2.1736 | 15.80 | -2.2026 |
| 7 | 26.79 | -3.5945 | 26.42 | -3.9565 |
| 8 | 53.00 | -4.0239 | 52.57 | -4.4549 |
| 9 | 1.47 | -0.8012 | 1.41 | -0.8572 |
| 10 | 105.24 | -0.9365 | 105.19 | -0.9935 |
| 11 | 3.67 | -3.7596 | 2.99 | -4.4366 |
| 12 | 56.36 | -3.8051 | 55.75 | -4.4151 |
| 13 | -5.19 | -4.8463 | -5.67 | -5.3263 |
| 14 | -5.19 | -4.8463 | -5.67 | -5.3263 |
| 15 | 10.43 | -2.9527 | 10.58 | -2.7957 |
| 16 | 10.43 | -2.9527 | 10.58 | -2.7957 |
| 17 | 0.12 | -2.9764 | -0.67 | -3.7724 |
| 18 | 0.12 | -2.9764 | -0.67 | -3.7724 |
| 19 | 10.71 | -2.8961 | 10.63 | -2.9751 |
| 20 | 10.71 | -2.8961 | 10.63 | -2.9751 |
| 21 | -17.09 | -4.5453 | -17.69 | -5.1483 |
| 22 | 18.57 | -1.5443 | 17.92 | -2.1923 |
| 23 | 0.85 | -2.0375 | 0.91 | -1.9835 |
| 24 | 27.87 | -1.7467 | 27.90 | -1.7237 |
| 25 | -8.16 | -5.3845 | -8.98 | -6.2045 |
| 26 | 13.09 | -4.2399 | 12.51 | -4.8249 |
| 27 | 7.07 | -3.8879 | 6.82 | -4.1429 |
| 28 | 46.38 | -0.8205 | 46.13 | -1.0665 |
| 29 | 12.36 | -2.3296 | 12.28 | -2.4056 |
| 30 | 10.64 | -0.0801 | 10.58 | -0.1381 |
| 31 | 1.72 | -1.4464 | 1.59 | -1.5844 |
| 32 | 24.06 | 1.3835 | 23.97 | 1.2855 |
| 33 | 1.85 | 0.1258 | 1.35 | -0.3742 |
| 34 | 42.59 | 0.8406 | 42.37 | 0.6176 |
| 35 | 7.22 | 0.3689 | 5.73 | -1.1181 |
| 36 | 32.31 | -0.6575 | 31.97 | -1.0015 |
| 37 | 48.90 | 0.7350 | 48.98 | 0.8170 |
| 38 | 33.51 | 0.4028 | 33.57 | 0.4558 |
| 39 | 2.92 | -2.7834 | 2.86 | -2.8424 |
| 40 | 6.02 | -2.6843 | 5.96 | -2.7443 |
| 41 | 3.12 | -1.9750 | 2.92 | -2.1840 |
| 42 | 18.41 | -2.7870 | 18.22 | -2.9840 |
| 43 | 10.25 | -1.8466 | 9.71 | -2.3876 |
| 44 | 12.88 | -2.4247 | 12.40 | -2.8997 |
| 45 | 4.34 | -2.3597 | 3.76 | -2.9417 |
| 46 | 17.01 | -2.5936 | 16.37 | -3.2296 |
| 47 | 7.14 | -2.4638 | 7.05 | -2.5508 |
| 48 | 7.14 | -2.4638 | 7.05 | -2.5508 |
| 49 | 0.50 | -2.7045 | -0.08 | -3.2825 |
| 50 | 10.31 | -2.3876 | 9.70 | -3.0016 |
| 51 | 0.28 | -1.4248 | -0.45 | -2.1488 |
| 52 | 6.00 | -1.9039 | 5.34 | -2.5629 |
| 53 | 1.57 | -1.8290 | 0.92 | -2.4800 |
| 54 | 18.33 | -1.5725 | 17.37 | -2.5345 |
| 55 | -1.18 | -2.9797 | -1.29 | -3.0947 |
| 56 | 29.90 | -3.5021 | 29.78 | -3.6171 |
| 57 | 11.39 | -2.3129 | 10.97 | -2.7339 |
| 58 | 6.98 | -1.1217 | 6.49 | -1.6087 |
| 59 | 1.40 | -1.7026 | 1.16 | -1.9356 |
| 60 | 23.87 | 0.6718 | 23.32 | 0.1248 |
| 61 | 8.13 | -2.5736 | 8.07 | -2.6286 |
| 62 | 9.91 | -3.1867 | 9.86 | -3.2417 |
| 63 | 2.03 | -1.4670 | 1.86 | -1.6420 |
| 64 | 16.44 | -0.8642 | 16.14 | -1.1572 |
| 65 | 7.01 | -2.7863 | 6.98 | -2.8233 |
| 66 | 8.33 | -2.0742 | 8.29 | -2.1122 |
| 67 | 7.89 | -0.1085 | 7.09 | -0.9095 |
| 68 | 19.82 | -2.5775 | 19.07 | -3.3325 |
| 69 | 9.41 | 1.9059 | 8.31 | 0.8139 |
| 70 | 17.25 | -1.0534 | 16.46 | -1.8424 |
| 71 | 10.02 | -0.3787 | 9.02 | -1.3757 |
| 72 | 16.96 | -0.4392 | 15.69 | -1.7112 |
| 73 | 12.62 | -1.8813 | 11.72 | -2.7753 |
| 74 | 15.47 | -2.3320 | 14.56 | -3.2440 |
| 75 | 38.14 | -0.2606 | 37.62 | -0.7756 |
| 76 | 38.14 | -0.2606 | 37.62 | -0.7756 |
| MD | -2.08 | -2.46 | ||
| MAD | 2.24 | 2.57 | ||
| RMSD | 2.63 | 2.94 | ||
| max | 1.91 | 1.29 | ||
| min | -6.47 | -6.66 | ||