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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 11.78 | -6.3596 | 11.12 | -7.0167 |
| 2 | 59.16 | -24.0576 | 58.19 | -25.0324 |
| 3 | 30.58 | -11.6001 | 30.37 | -11.8100 |
| 4 | 30.58 | -11.6001 | 30.37 | -11.8100 |
| 5 | 11.46 | -6.5397 | 11.36 | -6.6436 |
| 6 | 11.46 | -6.5397 | 11.36 | -6.6436 |
| 7 | 19.94 | -10.4411 | 19.22 | -11.1632 |
| 8 | 45.52 | -11.4972 | 43.87 | -13.1485 |
| 9 | -7.62 | -9.8940 | -7.87 | -10.1407 |
| 10 | 84.53 | -21.6544 | 84.27 | -21.9085 |
| 11 | -2.81 | -10.2363 | -4.60 | -12.0261 |
| 12 | 43.78 | -16.3896 | 42.91 | -17.2604 |
| 13 | -7.90 | -7.5635 | -9.66 | -9.3188 |
| 14 | -7.90 | -7.5635 | -9.66 | -9.3188 |
| 15 | 6.74 | -6.6371 | 6.85 | -6.5347 |
| 16 | 6.74 | -6.6371 | 6.85 | -6.5347 |
| 17 | -2.65 | -5.7519 | -5.22 | -8.3191 |
| 18 | -2.65 | -5.7519 | -5.22 | -8.3191 |
| 19 | 7.21 | -6.4007 | 6.75 | -6.8586 |
| 20 | 7.21 | -6.4007 | 6.75 | -6.8586 |
| 21 | -19.52 | -6.9765 | -21.65 | -9.1142 |
| 22 | 14.39 | -5.7163 | 12.07 | -8.0406 |
| 23 | -1.19 | -4.0833 | -1.32 | -4.2075 |
| 24 | 22.42 | -7.1979 | 22.03 | -7.5865 |
| 25 | -11.11 | -8.3313 | -13.42 | -10.6415 |
| 26 | 9.79 | -7.5444 | 7.83 | -9.5027 |
| 27 | 2.38 | -8.5821 | 1.88 | -9.0823 |
| 28 | 42.90 | -4.3048 | 41.89 | -5.3085 |
| 29 | 6.69 | -7.9985 | 6.41 | -8.2762 |
| 30 | 9.09 | -1.6286 | 8.88 | -1.8365 |
| 31 | -0.56 | -3.7281 | -1.21 | -4.3755 |
| 32 | 24.13 | 1.4487 | 23.75 | 1.0681 |
| 33 | 0.88 | -0.8359 | -0.39 | -2.1065 |
| 34 | 40.87 | -0.8792 | 40.11 | -1.6382 |
| 35 | 4.71 | -2.1433 | 1.41 | -5.4395 |
| 36 | 28.55 | -4.4222 | 28.06 | -4.9091 |
| 37 | 45.66 | -2.4957 | 45.87 | -2.2892 |
| 38 | 30.59 | -2.5244 | 30.75 | -2.3639 |
| 39 | 0.81 | -4.8876 | 0.45 | -5.2533 |
| 40 | 2.42 | -6.2818 | 2.05 | -6.6509 |
| 41 | -1.81 | -6.9104 | -2.47 | -7.5659 |
| 42 | 13.31 | -7.8905 | 12.67 | -8.5322 |
| 43 | 7.45 | -4.6539 | 6.41 | -5.6891 |
| 44 | 9.59 | -5.7107 | 8.63 | -6.6687 |
| 45 | -1.27 | -7.9655 | -2.61 | -9.3066 |
| 46 | 11.71 | -7.8888 | 10.31 | -9.2934 |
| 47 | 4.91 | -4.6935 | 4.76 | -4.8393 |
| 48 | 4.91 | -4.6935 | 4.76 | -4.8393 |
| 49 | -7.52 | -10.7198 | -9.00 | -12.2027 |
| 50 | 2.90 | -9.7951 | 1.39 | -11.3132 |
| 51 | -2.55 | -4.2500 | -4.19 | -5.8885 |
| 52 | 1.20 | -6.7010 | -0.37 | -8.2656 |
| 53 | -4.52 | -7.9175 | -6.09 | -9.4916 |
| 54 | 13.49 | -6.4105 | 11.27 | -8.6264 |
| 55 | -8.51 | -10.3078 | -9.07 | -10.8667 |
| 56 | 23.64 | -9.7632 | 23.08 | -10.3213 |
| 57 | 3.76 | -9.9399 | 2.76 | -10.9359 |
| 58 | 2.48 | -5.6245 | 1.40 | -6.6970 |
| 59 | -0.76 | -3.8627 | -1.37 | -4.4680 |
| 60 | 21.98 | -1.2232 | 21.10 | -2.1039 |
| 61 | 4.01 | -6.6870 | 3.56 | -7.1409 |
| 62 | 3.15 | -9.9457 | 2.70 | -10.4004 |
| 63 | -0.14 | -3.6443 | -0.90 | -4.4024 |
| 64 | 13.50 | -3.7966 | 12.66 | -4.6444 |
| 65 | -5.67 | -15.4688 | -5.99 | -15.7852 |
| 66 | -3.20 | -13.6043 | -3.52 | -13.9233 |
| 67 | 3.74 | -4.2551 | 2.26 | -5.7403 |
| 68 | 14.14 | -8.2581 | 12.71 | -9.6875 |
| 69 | 5.97 | -1.5261 | 3.70 | -3.8018 |
| 70 | 11.34 | -6.9593 | 9.70 | -8.6011 |
| 71 | 5.45 | -4.9525 | 3.50 | -6.8990 |
| 72 | 13.03 | -4.3703 | 10.48 | -6.9232 |
| 73 | 8.19 | -6.3101 | 6.52 | -7.9823 |
| 74 | 10.74 | -7.0581 | 9.04 | -8.7586 |
| 75 | 33.30 | -5.1026 | 32.74 | -5.6585 |
| 76 | 33.30 | -5.1026 | 32.74 | -5.6585 |
| MD | -7.01 | -8.00 | ||
| MAD | 7.05 | 8.03 | ||
| RMSD | 8.14 | 9.01 | ||