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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 8.72 | -9.4170 | 8.26 | -9.8832 |
| 2 | 61.64 | -21.5841 | 61.01 | -22.2138 |
| 3 | 27.18 | -15.0041 | 27.06 | -15.1174 |
| 4 | 27.18 | -15.0041 | 27.06 | -15.1174 |
| 5 | 9.97 | -8.0273 | 9.88 | -8.1245 |
| 6 | 9.97 | -8.0273 | 9.88 | -8.1245 |
| 7 | 16.37 | -14.0144 | 15.70 | -14.6825 |
| 8 | 42.55 | -14.4699 | 41.37 | -15.6545 |
| 9 | -11.20 | -13.4746 | -11.42 | -13.6854 |
| 10 | 81.16 | -25.0159 | 80.95 | -25.2301 |
| 11 | -6.02 | -13.4531 | -7.65 | -15.0754 |
| 12 | 41.66 | -18.5132 | 40.55 | -19.6241 |
| 13 | -10.33 | -9.9925 | -11.46 | -11.1240 |
| 14 | -10.33 | -9.9925 | -11.46 | -11.1240 |
| 15 | 5.57 | -7.8108 | 5.96 | -7.4215 |
| 16 | 5.57 | -7.8108 | 5.96 | -7.4215 |
| 17 | -5.02 | -8.1250 | -6.85 | -9.9477 |
| 18 | -5.02 | -8.1250 | -6.85 | -9.9477 |
| 19 | 5.29 | -8.3216 | 5.38 | -8.2267 |
| 20 | 5.29 | -8.3216 | 5.38 | -8.2267 |
| 21 | -21.85 | -9.3113 | -23.32 | -10.7834 |
| 22 | 12.71 | -7.4048 | 11.12 | -8.9868 |
| 23 | -2.45 | -5.3356 | -2.32 | -5.2128 |
| 24 | 21.29 | -8.3307 | 21.49 | -8.1277 |
| 25 | -13.13 | -10.3538 | -14.62 | -11.8412 |
| 26 | 7.13 | -10.2019 | 5.87 | -11.4578 |
| 27 | 1.63 | -9.3257 | 1.61 | -9.3519 |
| 28 | 40.66 | -6.5404 | 40.21 | -6.9923 |
| 29 | 5.26 | -9.4325 | 5.13 | -9.5617 |
| 30 | 8.43 | -2.2878 | 8.33 | -2.3869 |
| 31 | -2.00 | -5.1707 | -2.52 | -5.6858 |
| 32 | 23.15 | 0.4660 | 22.77 | 0.0866 |
| 33 | -0.69 | -2.4102 | -1.50 | -3.2202 |
| 34 | 38.21 | -3.5432 | 37.76 | -3.9909 |
| 35 | 4.81 | -2.0444 | 2.22 | -4.6259 |
| 36 | 24.85 | -8.1178 | 24.43 | -8.5446 |
| 37 | 46.88 | -1.2844 | 46.97 | -1.1862 |
| 38 | 31.87 | -1.2364 | 31.95 | -1.1612 |
| 39 | -2.49 | -8.1929 | -2.69 | -8.3901 |
| 40 | 2.64 | -6.0562 | 2.44 | -6.2551 |
| 41 | -3.10 | -8.1952 | -3.46 | -8.5605 |
| 42 | 10.17 | -11.0303 | 9.81 | -11.3902 |
| 43 | 7.35 | -4.7455 | 6.63 | -5.4668 |
| 44 | 7.67 | -7.6275 | 6.98 | -8.3195 |
| 45 | -2.35 | -9.0531 | -3.49 | -10.1891 |
| 46 | 10.59 | -9.0062 | 9.43 | -10.1661 |
| 47 | 3.01 | -6.5923 | 2.95 | -6.6512 |
| 48 | 3.01 | -6.5923 | 2.95 | -6.6512 |
| 49 | -8.96 | -12.1633 | -10.11 | -13.3074 |
| 50 | 1.58 | -11.1171 | 0.42 | -12.2751 |
| 51 | -3.16 | -4.8569 | -4.52 | -6.2240 |
| 52 | 2.30 | -5.6022 | 0.96 | -6.9417 |
| 53 | -5.71 | -9.1116 | -7.14 | -10.5354 |
| 54 | 12.37 | -7.5285 | 10.52 | -9.3774 |
| 55 | -10.97 | -12.7717 | -11.33 | -13.1277 |
| 56 | 20.14 | -13.2624 | 19.78 | -13.6180 |
| 57 | 2.18 | -11.5173 | 1.34 | -12.3582 |
| 58 | 1.75 | -6.3522 | 0.88 | -7.2220 |
| 59 | -2.50 | -5.6023 | -2.94 | -6.0400 |
| 60 | 22.08 | -1.1223 | 21.52 | -1.6826 |
| 61 | 1.47 | -9.2314 | 1.23 | -9.4721 |
| 62 | 1.59 | -11.5145 | 1.34 | -11.7555 |
| 63 | -2.08 | -5.5845 | -2.58 | -6.0807 |
| 64 | 14.48 | -2.8225 | 13.94 | -3.3559 |
| 65 | -8.37 | -18.1732 | -8.54 | -18.3428 |
| 66 | -3.35 | -13.7534 | -3.52 | -13.9243 |
| 67 | 3.57 | -4.4284 | 2.41 | -5.5925 |
| 68 | 13.48 | -8.9153 | 12.34 | -10.0585 |
| 69 | 6.00 | -1.4995 | 4.13 | -3.3747 |
| 70 | 10.78 | -7.5226 | 9.32 | -8.9757 |
| 71 | 5.32 | -5.0783 | 3.60 | -6.8022 |
| 72 | 12.86 | -4.5414 | 10.72 | -6.6765 |
| 73 | 8.05 | -6.4496 | 6.67 | -7.8310 |
| 74 | 10.45 | -7.3489 | 9.06 | -8.7403 |
| 75 | 35.85 | -2.5460 | 35.57 | -2.8302 |
| 76 | 35.85 | -2.5460 | 35.57 | -2.8302 |
| MD | -8.37 | -9.08 | ||
| MAD | 8.39 | 9.09 | ||
| RMSD | 9.58 | 10.21 | ||