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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 15.83 | -2.3069 | 15.56 | -2.5847 |
| 2 | 91.42 | 8.2005 | 91.02 | 7.8031 |
| 3 | 39.48 | -2.7018 | 39.40 | -2.7785 |
| 4 | 39.48 | -2.7018 | 39.40 | -2.7785 |
| 5 | 16.73 | -1.2703 | 16.68 | -1.3189 |
| 6 | 16.73 | -1.2703 | 16.68 | -1.3189 |
| 7 | 29.99 | -0.3910 | 29.56 | -0.8150 |
| 8 | 57.79 | 0.7717 | 56.99 | -0.0279 |
| 9 | -3.95 | -6.2218 | -4.08 | -6.3542 |
| 10 | 112.34 | 6.1567 | 112.20 | 6.0218 |
| 11 | 6.82 | -0.6093 | 5.78 | -1.6497 |
| 12 | 63.29 | 3.1174 | 62.62 | 2.4488 |
| 13 | -1.02 | -0.6807 | -1.83 | -1.4858 |
| 14 | -1.02 | -0.6807 | -1.83 | -1.4858 |
| 15 | 14.05 | 0.6694 | 14.23 | 0.8510 |
| 16 | 14.05 | 0.6694 | 14.23 | 0.8510 |
| 17 | 2.67 | -0.4300 | 1.38 | -1.7212 |
| 18 | 2.67 | -0.4300 | 1.38 | -1.7212 |
| 19 | 12.80 | -0.8135 | 12.74 | -0.8687 |
| 20 | 12.80 | -0.8135 | 12.74 | -0.8687 |
| 21 | -15.32 | -2.7846 | -16.36 | -3.8208 |
| 22 | 24.32 | 4.2078 | 23.19 | 3.0844 |
| 23 | 2.02 | -0.8663 | 2.05 | -0.8430 |
| 24 | 33.19 | 3.5652 | 33.19 | 3.5722 |
| 25 | -3.55 | -0.7698 | -4.57 | -1.7919 |
| 26 | 18.66 | 1.3328 | 17.77 | 0.4372 |
| 27 | 11.25 | 0.2920 | 11.18 | 0.2225 |
| 28 | 50.84 | 3.6414 | 50.47 | 3.2686 |
| 29 | 11.16 | -3.5273 | 11.07 | -3.6195 |
| 30 | 13.55 | 2.8263 | 13.48 | 2.7556 |
| 31 | 1.46 | -1.7086 | 1.14 | -2.0350 |
| 32 | 24.73 | 2.0506 | 24.50 | 1.8228 |
| 33 | 0.53 | -1.1873 | 0.00 | -1.7188 |
| 34 | 45.49 | 3.7414 | 45.17 | 3.4161 |
| 35 | 7.95 | 1.0995 | 6.35 | -0.5015 |
| 36 | 33.77 | 0.8044 | 33.48 | 0.5104 |
| 37 | 48.02 | -0.1408 | 48.09 | -0.0707 |
| 38 | 35.67 | 2.5580 | 35.72 | 2.6124 |
| 39 | 1.70 | -4.0000 | 1.55 | -4.1457 |
| 40 | 8.18 | -0.5242 | 8.03 | -0.6711 |
| 41 | 7.10 | 2.0039 | 6.85 | 1.7498 |
| 42 | 16.20 | -5.0027 | 15.95 | -5.2530 |
| 43 | 11.90 | -0.2004 | 11.49 | -0.6110 |
| 44 | 12.48 | -2.8211 | 12.09 | -3.2112 |
| 45 | 10.05 | 3.3455 | 9.38 | 2.6797 |
| 46 | 18.56 | -1.0403 | 17.88 | -1.7229 |
| 47 | 6.53 | -3.0676 | 6.49 | -3.1088 |
| 48 | 6.53 | -3.0676 | 6.49 | -3.1088 |
| 49 | 8.03 | 4.8323 | 7.34 | 4.1401 |
| 50 | 15.54 | 2.8415 | 14.84 | 2.1396 |
| 51 | 2.31 | 0.6060 | 1.48 | -0.2202 |
| 52 | 9.36 | 1.4610 | 8.55 | 0.6543 |
| 53 | 7.31 | 3.9090 | 6.44 | 3.0420 |
| 54 | 19.78 | -0.1214 | 18.64 | -1.2585 |
| 55 | 1.68 | -0.1245 | 1.42 | -0.3767 |
| 56 | 24.58 | -8.8155 | 24.33 | -9.0675 |
| 57 | 16.12 | 2.4246 | 15.64 | 1.9402 |
| 58 | 8.99 | 0.8902 | 8.49 | 0.3855 |
| 59 | 1.46 | -1.6403 | 1.20 | -1.8987 |
| 60 | 25.04 | 1.8446 | 24.70 | 1.5008 |
| 61 | 7.47 | -3.2316 | 7.29 | -3.4060 |
| 62 | 14.02 | 0.9235 | 13.85 | 0.7488 |
| 63 | 2.12 | -1.3799 | 1.80 | -1.7027 |
| 64 | 18.90 | 1.5982 | 18.55 | 1.2493 |
| 65 | 12.69 | 2.8931 | 12.57 | 2.7668 |
| 66 | 12.61 | 2.2138 | 12.49 | 2.0865 |
| 67 | 10.62 | 2.6152 | 9.94 | 1.9367 |
| 68 | 23.47 | 1.0719 | 22.81 | 0.4080 |
| 69 | 12.35 | 4.8501 | 11.23 | 3.7320 |
| 70 | 21.25 | 2.9514 | 20.40 | 2.1012 |
| 71 | 15.05 | 4.6480 | 14.02 | 3.6171 |
| 72 | 20.01 | 2.6083 | 18.72 | 1.3170 |
| 73 | 17.33 | 2.8259 | 16.52 | 2.0201 |
| 74 | 18.33 | 0.5309 | 17.52 | -0.2821 |
| 75 | 44.87 | 6.4688 | 44.76 | 6.3595 |
| 76 | 44.87 | 6.4688 | 44.76 | 6.3595 |
| MD | 0.59 | 0.14 | ||
| MAD | 2.37 | 2.30 | ||
| RMSD | 3.04 | 2.93 | ||