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. J. Chem. Theory Comput. 2011, 7, 291-309.
| DSD-BLYP | DSD-BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 607.81 | 0.7859 | 608.27 | 1.2531 |
| 2 | 412.67 | 1.7032 | 412.92 | 1.9468 |
| 3 | 472.24 | 1.2651 | 472.41 | 1.4353 |
| 4 | 710.68 | -2.4011 | 711.10 | -1.9814 |
| 5 | 342.69 | -1.0638 | 342.73 | -1.0162 |
| 6 | 508.10 | 6.0605 | 508.26 | 6.2173 |
| 7 | 482.33 | 0.0546 | 482.53 | 0.2480 |
| 8 | 474.01 | -0.6208 | 474.20 | -0.4304 |
| 9 | 580.89 | -1.4100 | 581.19 | -1.1057 |
| 10 | 256.98 | -1.7997 | 257.01 | -1.7703 |
| 11 | 225.54 | 0.6750 | 225.55 | 0.6858 |
| 12 | 295.66 | -0.8740 | 295.70 | -0.8281 |
| 13 | 437.46 | -0.8183 | 437.66 | -0.6187 |
| 14 | 117.67 | -17.0511 | 117.75 | -16.9728 |
| 15 | 144.61 | -7.7610 | 144.77 | -7.6035 |
| 16 | 426.34 | -4.6322 | 426.52 | -4.4451 |
| 17 | 529.09 | -6.7988 | 529.79 | -6.1008 |
| 18 | 287.00 | -3.5805 | 287.02 | -3.5560 |
| 19 | 258.23 | -2.3906 | 258.30 | -2.3203 |
| 20 | 342.99 | -3.9515 | 343.20 | -3.7421 |
| 21 | 337.93 | 2.1809 | 338.00 | 2.2523 |
| 22 | 282.01 | 1.2339 | 282.13 | 1.3489 |
| 23 | 205.51 | -3.2674 | 205.62 | -3.1641 |
| 24 | 163.87 | -4.4884 | 164.04 | -4.3234 |
| 25 | 230.06 | -4.2898 | 230.45 | -3.8975 |
| 26 | 226.96 | 1.6925 | 227.20 | 1.9294 |
| 27 | 173.78 | -3.5775 | 173.87 | -3.4878 |
| 28 | 308.23 | -4.4182 | 308.95 | -3.6989 |
| 29 | 287.27 | 1.8155 | 287.41 | 1.9595 |
| 30 | 126.47 | -1.6519 | 126.55 | -1.5743 |
| 31 | 118.31 | -8.0810 | 118.47 | -7.9177 |
| 32 | 97.60 | -3.8646 | 97.69 | -3.7747 |
| 33 | 107.04 | -2.4505 | 107.04 | -2.4505 |
| 34 | 106.23 | -0.9761 | 106.23 | -0.9759 |
| 35 | 140.03 | -1.6143 | 140.03 | -1.6142 |
| 36 | 230.77 | -2.1998 | 230.77 | -2.1979 |
| 37 | 82.99 | -1.2264 | 82.99 | -1.2262 |
| 38 | 190.40 | -0.3446 | 190.41 | -0.3297 |
| 39 | 307.40 | -0.4701 | 307.43 | -0.4419 |
| 40 | 418.86 | -1.5643 | 418.89 | -1.5260 |
| 41 | 262.96 | -3.1978 | 263.00 | -3.1578 |
| 42 | 405.83 | 0.3140 | 405.91 | 0.3874 |
| 43 | 297.14 | -0.8766 | 297.15 | -0.8674 |
| 44 | 137.49 | -9.5345 | 137.49 | -9.5343 |
| 45 | 230.26 | 1.7789 | 230.26 | 1.7790 |
| 46 | 259.59 | -0.1434 | 259.59 | -0.1432 |
| 47 | 177.64 | -3.7071 | 177.64 | -3.7070 |
| 48 | 153.55 | 0.7964 | 153.55 | 0.7967 |
| 49 | 120.95 | 0.1341 | 120.95 | 0.1343 |
| 50 | 50.07 | -3.0066 | 50.07 | -3.0056 |
| 51 | 34.75 | -4.2918 | 34.75 | -4.2904 |
| 52 | 239.47 | -2.8038 | 239.53 | -2.7442 |
| 53 | 86.53 | -1.2022 | 86.53 | -1.2017 |
| 54 | 180.95 | -2.9638 | 180.96 | -2.9508 |
| 55 | 105.78 | -1.7248 | 105.78 | -1.7242 |
| 56 | 126.09 | -0.3782 | 126.09 | -0.3776 |
| 57 | 61.82 | -3.6285 | 61.82 | -3.6269 |
| 58 | 60.45 | -2.3540 | 60.45 | -2.3521 |
| 59 | 115.78 | -1.8127 | 115.78 | -1.8111 |
| 60 | 102.48 | -1.7748 | 102.48 | -1.7722 |
| 61 | 56.29 | -3.4560 | 56.30 | -3.4491 |
| 62 | 1.46 | -1.2075 | 1.57 | -1.0976 |
| 63 | 59.59 | -7.8650 | 59.60 | -7.8643 |
| 64 | 83.09 | -1.8961 | 83.09 | -1.8957 |
| 65 | 282.88 | 1.5931 | 282.94 | 1.6526 |
| 66 | 103.81 | -1.4253 | 103.82 | -1.4250 |
| 67 | 182.49 | -0.0339 | 182.49 | -0.0335 |
| 68 | 83.52 | 0.4155 | 83.52 | 0.4156 |
| 69 | 182.55 | -0.0435 | 182.55 | -0.0406 |
| 70 | 314.88 | 1.4639 | 314.92 | 1.4995 |
| 71 | 154.86 | -3.7948 | 154.89 | -3.7607 |
| 72 | 71.89 | -1.6818 | 71.89 | -1.6802 |
| 73 | 210.97 | -2.2023 | 211.05 | -2.1180 |
| 74 | 162.31 | -1.4718 | 162.31 | -1.4702 |
| 75 | 120.81 | -1.8065 | 120.82 | -1.7969 |
| 76 | 72.63 | -1.2886 | 72.63 | -1.2881 |
| 77 | 321.58 | -3.3661 | 321.83 | -3.1221 |
| 78 | 192.33 | -0.7154 | 192.34 | -0.7145 |
| 79 | 142.13 | -0.5835 | 142.13 | -0.5821 |
| 80 | 170.05 | -2.1658 | 170.06 | -2.1648 |
| 81 | 107.66 | 1.8428 | 107.66 | 1.8433 |
| 82 | 132.78 | 0.0563 | 132.78 | 0.0569 |
| 83 | 311.17 | 2.0668 | 311.24 | 2.1430 |
| 84 | 358.01 | -1.9239 | 358.06 | -1.8747 |
| 85 | 444.50 | -1.5801 | 444.61 | -1.4655 |
| 86 | 562.66 | -1.4448 | 562.85 | -1.2499 |
| 87 | 438.94 | -0.4953 | 439.05 | -0.3870 |
| 88 | 280.39 | 0.9742 | 280.44 | 1.0218 |
| 89 | 374.04 | -0.6194 | 374.14 | -0.5200 |
| 90 | 392.74 | 2.5956 | 392.78 | 2.6417 |
| 91 | 203.87 | -2.0167 | 203.90 | -1.9947 |
| 92 | 230.57 | 2.6913 | 230.60 | 2.7225 |
| 93 | 276.09 | 5.2435 | 276.15 | 5.3033 |
| 94 | 144.91 | -2.5221 | 144.94 | -2.4946 |
| 95 | 172.42 | -3.1120 | 172.44 | -3.0902 |
| 96 | 265.14 | -3.9521 | 265.22 | -3.8655 |
| 97 | 88.44 | -5.3426 | 88.49 | -5.2935 |
| 98 | 163.18 | -3.0511 | 163.22 | -3.0135 |
| 99 | 161.80 | -3.3321 | 161.88 | -3.2460 |
| MD | -1.70 | -1.61 | ||
| MAD | 2.49 | 2.45 | ||
| RMSD | 3.44 | 3.39 | ||