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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 603.83 | -3.1941 | 607.10 | 0.0849 |
| 2 | 409.28 | -1.6919 | 410.60 | -0.3750 |
| 3 | 466.18 | -4.7873 | 467.29 | -3.6804 |
| 4 | 709.45 | -3.6313 | 712.11 | -0.9706 |
| 5 | 346.58 | 2.8341 | 347.03 | 3.2831 |
| 6 | 501.47 | -0.5724 | 502.46 | 0.4174 |
| 7 | 483.51 | 1.2325 | 484.85 | 2.5716 |
| 8 | 475.83 | 1.2014 | 477.25 | 2.6221 |
| 9 | 579.34 | -2.9592 | 581.36 | -0.9414 |
| 10 | 263.26 | 4.4755 | 263.49 | 4.7125 |
| 11 | 228.82 | 3.9623 | 228.93 | 4.0655 |
| 12 | 297.06 | 0.5290 | 297.35 | 0.8192 |
| 13 | 436.78 | -1.5045 | 438.11 | -0.1656 |
| 14 | 153.15 | 18.4306 | 153.64 | 18.9233 |
| 15 | 176.97 | 24.6020 | 177.92 | 25.5497 |
| 16 | 421.16 | -9.8109 | 421.91 | -9.0602 |
| 17 | 528.71 | -7.1781 | 531.97 | -3.9195 |
| 18 | 272.38 | -18.1972 | 272.55 | -18.0302 |
| 19 | 256.96 | -3.6579 | 257.40 | -3.2207 |
| 20 | 341.50 | -5.4356 | 342.80 | -4.1354 |
| 21 | 337.23 | 1.4843 | 337.69 | 1.9429 |
| 22 | 280.15 | -0.6315 | 280.81 | 0.0259 |
| 23 | 205.56 | -3.2225 | 206.13 | -2.6486 |
| 24 | 163.16 | -5.1956 | 164.00 | -4.3602 |
| 25 | 225.70 | -8.6541 | 227.85 | -6.5013 |
| 26 | 218.49 | -6.7782 | 219.31 | -5.9584 |
| 27 | 176.61 | -0.7502 | 177.18 | -0.1809 |
| 28 | 292.44 | -20.2113 | 294.93 | -17.7169 |
| 29 | 283.35 | -2.1038 | 284.13 | -1.3231 |
| 30 | 137.37 | 9.2504 | 137.83 | 9.7107 |
| 31 | 139.89 | 13.4954 | 140.71 | 14.3172 |
| 32 | 100.17 | -1.2878 | 100.75 | -0.7149 |
| 33 | 111.42 | 1.9253 | 111.42 | 1.9254 |
| 34 | 107.03 | -0.1850 | 107.03 | -0.1838 |
| 35 | 142.51 | 0.8729 | 142.51 | 0.8740 |
| 36 | 231.48 | -1.4939 | 231.50 | -1.4726 |
| 37 | 85.59 | 1.3734 | 85.59 | 1.3747 |
| 38 | 193.48 | 2.7393 | 193.62 | 2.8835 |
| 39 | 309.77 | 1.8965 | 310.06 | 2.1911 |
| 40 | 420.59 | 0.1702 | 421.00 | 0.5821 |
| 41 | 265.32 | -0.8392 | 265.63 | -0.5265 |
| 42 | 404.35 | -1.1710 | 404.90 | -0.6197 |
| 43 | 297.70 | -0.3216 | 297.80 | -0.2197 |
| 44 | 132.70 | -14.3203 | 132.70 | -14.3192 |
| 45 | 225.18 | -3.3030 | 225.18 | -3.3021 |
| 46 | 257.42 | -2.3076 | 257.42 | -2.3061 |
| 47 | 182.72 | 1.3722 | 182.72 | 1.3735 |
| 48 | 155.46 | 2.7071 | 155.46 | 2.7091 |
| 49 | 130.62 | 9.8043 | 130.63 | 9.8066 |
| 50 | 61.42 | 8.3427 | 61.43 | 8.3517 |
| 51 | 45.36 | 6.3174 | 45.37 | 6.3297 |
| 52 | 241.46 | -0.8103 | 241.99 | -0.2763 |
| 53 | 87.46 | -0.2657 | 87.47 | -0.2617 |
| 54 | 181.40 | -2.5121 | 181.53 | -2.3828 |
| 55 | 105.89 | -1.6055 | 105.90 | -1.6006 |
| 56 | 129.49 | 3.0247 | 129.50 | 3.0293 |
| 57 | 69.75 | 4.3007 | 69.76 | 4.3131 |
| 58 | 64.95 | 2.1452 | 64.96 | 2.1610 |
| 59 | 112.11 | -5.4819 | 112.12 | -5.4709 |
| 60 | 104.45 | 0.2039 | 104.47 | 0.2218 |
| 61 | 56.43 | -3.3232 | 56.48 | -3.2741 |
| 62 | 6.05 | 3.3756 | 6.76 | 4.0904 |
| 63 | 68.51 | 1.0546 | 68.52 | 1.0599 |
| 64 | 85.16 | 0.1731 | 85.17 | 0.1763 |
| 65 | 283.04 | 1.7492 | 283.57 | 2.2819 |
| 66 | 97.44 | -7.8028 | 97.44 | -7.8000 |
| 67 | 182.47 | -0.0533 | 182.47 | -0.0506 |
| 68 | 85.77 | 2.6740 | 85.77 | 2.6749 |
| 69 | 184.24 | 1.6501 | 184.27 | 1.6822 |
| 70 | 311.93 | -1.4922 | 312.22 | -1.2046 |
| 71 | 162.47 | 3.8221 | 162.74 | 4.0919 |
| 72 | 73.91 | 0.3387 | 73.92 | 0.3503 |
| 73 | 214.03 | 0.8618 | 214.43 | 1.2628 |
| 74 | 160.65 | -3.1315 | 160.66 | -3.1211 |
| 75 | 117.02 | -5.6012 | 117.07 | -5.5461 |
| 76 | 74.78 | 0.8571 | 74.78 | 0.8615 |
| 77 | 322.93 | -2.0159 | 324.26 | -0.6943 |
| 78 | 189.25 | -3.7968 | 189.26 | -3.7905 |
| 79 | 142.76 | 0.0457 | 142.77 | 0.0554 |
| 80 | 169.33 | -2.8899 | 169.34 | -2.8826 |
| 81 | 109.19 | 3.3748 | 109.20 | 3.3786 |
| 82 | 138.33 | 5.6093 | 138.33 | 5.6136 |
| 83 | 308.22 | -0.8772 | 308.53 | -0.5702 |
| 84 | 361.01 | 1.0791 | 361.46 | 1.5285 |
| 85 | 448.44 | 2.3648 | 449.27 | 3.1936 |
| 86 | 562.92 | -1.1799 | 564.26 | 0.1601 |
| 87 | 439.20 | -0.2408 | 440.04 | 0.5959 |
| 88 | 282.86 | 3.4434 | 283.21 | 3.7950 |
| 89 | 375.36 | 0.7050 | 376.14 | 1.4785 |
| 90 | 393.06 | 2.9246 | 393.40 | 3.2645 |
| 91 | 207.34 | 1.4512 | 207.53 | 1.6373 |
| 92 | 241.21 | 13.3345 | 241.47 | 13.5866 |
| 93 | 280.80 | 9.9470 | 281.23 | 10.3778 |
| 94 | 157.28 | 9.8528 | 157.51 | 10.0797 |
| 95 | 181.21 | 5.6780 | 181.39 | 5.8623 |
| 96 | 269.25 | 0.1567 | 269.86 | 0.7698 |
| 97 | 105.58 | 11.7963 | 105.93 | 12.1473 |
| 98 | 164.67 | -1.5574 | 164.96 | -1.2708 |
| 99 | 162.86 | -2.2729 | 163.37 | -1.7595 |
| MD | 0.35 | 0.85 | ||
| MAD | 4.03 | 3.86 | ||
| RMSD | 6.16 | 6.07 | ||