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.
| BOP | BOP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 9.87 | -8.2652 | 9.06 | -9.0799 |
| 2 | 64.96 | -18.2618 | 63.76 | -19.4560 |
| 3 | 29.58 | -12.6032 | 29.32 | -12.8560 |
| 4 | 29.58 | -12.6032 | 29.32 | -12.8560 |
| 5 | 10.94 | -7.0598 | 10.81 | -7.1892 |
| 6 | 10.94 | -7.0598 | 10.81 | -7.1892 |
| 7 | 17.58 | -12.8044 | 16.60 | -13.7783 |
| 8 | 46.11 | -10.9118 | 44.00 | -13.0208 |
| 9 | -9.57 | -11.8433 | -9.88 | -12.1470 |
| 10 | 85.12 | -21.0646 | 84.80 | -21.3768 |
| 11 | -3.88 | -11.3087 | -6.25 | -13.6814 |
| 12 | 43.56 | -16.6061 | 42.31 | -17.8556 |
| 13 | -7.44 | -7.0957 | -9.65 | -9.3110 |
| 14 | -7.44 | -7.0957 | -9.65 | -9.3110 |
| 15 | 6.39 | -6.9869 | 6.64 | -6.7412 |
| 16 | 6.39 | -6.9869 | 6.64 | -6.7412 |
| 17 | -2.95 | -6.0544 | -6.28 | -9.3776 |
| 18 | -2.95 | -6.0544 | -6.28 | -9.3776 |
| 19 | 6.05 | -7.5648 | 5.58 | -8.0280 |
| 20 | 6.05 | -7.5648 | 5.58 | -8.0280 |
| 21 | -19.32 | -6.7795 | -22.06 | -9.5222 |
| 22 | 14.87 | -5.2365 | 11.90 | -8.2118 |
| 23 | -1.96 | -4.8505 | -2.05 | -4.9424 |
| 24 | 22.14 | -7.4844 | 21.79 | -7.8262 |
| 25 | -10.36 | -7.5763 | -13.24 | -10.4591 |
| 26 | 9.99 | -7.3379 | 7.53 | -9.7977 |
| 27 | 2.37 | -8.5859 | 1.84 | -9.1200 |
| 28 | 40.95 | -6.2487 | 39.72 | -7.4802 |
| 29 | 5.88 | -8.8136 | 5.55 | -9.1362 |
| 30 | 8.85 | -1.8736 | 8.60 | -2.1168 |
| 31 | -1.85 | -5.0166 | -2.70 | -5.8660 |
| 32 | 23.42 | 0.7402 | 22.89 | 0.2085 |
| 33 | -0.64 | -2.3587 | -2.19 | -3.9134 |
| 34 | 38.79 | -2.9602 | 37.86 | -3.8899 |
| 35 | 6.24 | -0.6087 | 2.06 | -4.7924 |
| 36 | 24.36 | -8.6080 | 23.72 | -9.2518 |
| 37 | 47.05 | -1.1071 | 47.29 | -0.8657 |
| 38 | 31.83 | -1.2835 | 32.01 | -1.0967 |
| 39 | -2.59 | -8.2946 | -3.04 | -8.7375 |
| 40 | 4.51 | -4.1861 | 4.07 | -4.6330 |
| 41 | -0.70 | -5.8042 | -1.50 | -6.6008 |
| 42 | 10.03 | -11.1655 | 9.25 | -11.9467 |
| 43 | 9.12 | -2.9770 | 7.86 | -4.2408 |
| 44 | 7.34 | -7.9628 | 6.16 | -9.1415 |
| 45 | -0.55 | -7.2474 | -2.25 | -8.9494 |
| 46 | 11.98 | -7.6228 | 10.21 | -9.3946 |
| 47 | 3.65 | -5.9484 | 3.49 | -6.1119 |
| 48 | 3.65 | -5.9484 | 3.49 | -6.1119 |
| 49 | -6.92 | -10.1165 | -8.81 | -12.0109 |
| 50 | 3.56 | -9.1399 | 1.63 | -11.0735 |
| 51 | -1.91 | -3.6115 | -4.03 | -5.7305 |
| 52 | 3.41 | -4.4889 | 1.37 | -6.5267 |
| 53 | -3.84 | -7.2352 | -5.85 | -9.2472 |
| 54 | 13.85 | -6.0455 | 11.04 | -8.8591 |
| 55 | -8.68 | -10.4831 | -9.39 | -11.1907 |
| 56 | 19.74 | -13.6646 | 19.03 | -14.3714 |
| 57 | 4.28 | -9.4250 | 3.01 | -10.6883 |
| 58 | 2.84 | -5.2608 | 1.49 | -6.6084 |
| 59 | -2.50 | -5.6040 | -3.24 | -6.3431 |
| 60 | 24.11 | 0.9148 | 23.06 | -0.1408 |
| 61 | 1.29 | -9.4140 | 0.74 | -9.9610 |
| 62 | 4.51 | -8.5923 | 3.96 | -9.1402 |
| 63 | -1.94 | -5.4391 | -2.88 | -6.3776 |
| 64 | 16.61 | -0.6906 | 15.57 | -1.7304 |
| 65 | -5.97 | -15.7655 | -6.35 | -16.1479 |
| 66 | -2.08 | -12.4787 | -2.46 | -12.8641 |
| 67 | 4.50 | -3.5009 | 2.64 | -5.3595 |
| 68 | 15.54 | -6.8593 | 13.74 | -8.6567 |
| 69 | 7.03 | -0.4714 | 4.15 | -3.3548 |
| 70 | 12.91 | -5.3949 | 10.81 | -7.4853 |
| 71 | 7.01 | -3.3902 | 4.54 | -5.8620 |
| 72 | 14.22 | -3.1772 | 10.99 | -6.4113 |
| 73 | 9.65 | -4.8460 | 7.54 | -6.9560 |
| 74 | 11.70 | -6.0980 | 9.56 | -8.2387 |
| 75 | 36.77 | -1.6318 | 36.18 | -2.2207 |
| 76 | 36.77 | -1.6318 | 36.18 | -2.2207 |
| MD | -7.01 | -8.25 | ||
| MAD | 7.05 | 8.26 | ||
| RMSD | 8.17 | 9.23 | ||