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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 616.23 | 9.2093 | 617.48 | 10.4592 |
| 2 | 412.40 | 1.4275 | 413.00 | 2.0288 |
| 3 | 470.25 | -0.7200 | 470.66 | -0.3054 |
| 4 | 713.77 | 0.6904 | 715.01 | 1.9279 |
| 5 | 346.73 | 2.9778 | 346.84 | 3.0945 |
| 6 | 502.03 | -0.0060 | 502.49 | 0.4483 |
| 7 | 485.28 | 2.9966 | 485.84 | 3.5609 |
| 8 | 477.72 | 3.0927 | 478.24 | 3.6100 |
| 9 | 580.52 | -1.7764 | 581.39 | -0.9110 |
| 10 | 260.37 | 1.5902 | 260.44 | 1.6609 |
| 11 | 225.08 | 0.2183 | 225.10 | 0.2445 |
| 12 | 291.84 | -4.6912 | 291.98 | -4.5489 |
| 13 | 434.05 | -4.2346 | 434.60 | -3.6774 |
| 14 | 147.37 | 12.6493 | 147.56 | 12.8392 |
| 15 | 168.48 | 16.1145 | 168.92 | 16.5548 |
| 16 | 425.17 | -5.7973 | 425.78 | -5.1863 |
| 17 | 536.04 | 0.1473 | 537.90 | 2.0137 |
| 18 | 284.75 | -5.8299 | 284.81 | -5.7731 |
| 19 | 257.50 | -3.1205 | 257.67 | -2.9491 |
| 20 | 345.29 | -1.6458 | 345.80 | -1.1353 |
| 21 | 341.85 | 6.0970 | 342.02 | 6.2667 |
| 22 | 286.26 | 5.4753 | 286.52 | 5.7440 |
| 23 | 207.70 | -1.0764 | 207.95 | -0.8290 |
| 24 | 166.86 | -1.5048 | 167.24 | -1.1171 |
| 25 | 232.66 | -1.6921 | 233.58 | -0.7739 |
| 26 | 229.34 | 4.0733 | 229.96 | 4.6873 |
| 27 | 178.44 | 1.0771 | 178.65 | 1.2869 |
| 28 | 308.80 | -3.8505 | 310.65 | -1.9967 |
| 29 | 284.50 | -0.9499 | 284.84 | -0.6059 |
| 30 | 132.89 | 4.7659 | 133.08 | 4.9558 |
| 31 | 136.10 | 9.7134 | 136.50 | 10.1081 |
| 32 | 97.02 | -4.4449 | 97.23 | -4.2344 |
| 33 | 109.92 | 0.4317 | 109.92 | 0.4317 |
| 34 | 108.52 | 1.3149 | 108.53 | 1.3152 |
| 35 | 141.79 | 0.1471 | 141.79 | 0.1474 |
| 36 | 231.99 | -0.9849 | 231.99 | -0.9801 |
| 37 | 84.84 | 0.6233 | 84.84 | 0.6236 |
| 38 | 198.20 | 7.4582 | 198.24 | 7.4952 |
| 39 | 313.42 | 5.5462 | 313.49 | 5.6165 |
| 40 | 422.47 | 2.0546 | 422.57 | 2.1497 |
| 41 | 269.98 | 3.8156 | 270.07 | 3.9128 |
| 42 | 407.23 | 1.7066 | 407.43 | 1.9074 |
| 43 | 297.01 | -1.0057 | 297.04 | -0.9828 |
| 44 | 134.55 | -12.4660 | 134.55 | -12.4657 |
| 45 | 221.20 | -7.2839 | 221.20 | -7.2837 |
| 46 | 256.83 | -2.8962 | 256.83 | -2.8957 |
| 47 | 183.06 | 1.7124 | 183.06 | 1.7128 |
| 48 | 151.08 | -1.6664 | 151.08 | -1.6659 |
| 49 | 126.10 | 5.2830 | 126.10 | 5.2836 |
| 50 | 57.23 | 4.1517 | 57.23 | 4.1542 |
| 51 | 39.94 | 0.9008 | 39.94 | 0.9041 |
| 52 | 241.84 | -0.4307 | 241.99 | -0.2816 |
| 53 | 88.51 | 0.7844 | 88.52 | 0.7855 |
| 54 | 183.56 | -0.3526 | 183.59 | -0.3204 |
| 55 | 107.38 | -0.1179 | 107.38 | -0.1165 |
| 56 | 128.93 | 2.4587 | 128.93 | 2.4601 |
| 57 | 67.12 | 1.6696 | 67.12 | 1.6734 |
| 58 | 61.77 | -1.0256 | 61.78 | -1.0210 |
| 59 | 110.37 | -7.2187 | 110.38 | -7.2149 |
| 60 | 106.21 | 1.9639 | 106.22 | 1.9699 |
| 61 | 56.01 | -3.7363 | 56.03 | -3.7201 |
| 62 | 8.88 | 6.2078 | 9.13 | 6.4628 |
| 63 | 73.70 | 6.2418 | 73.70 | 6.2434 |
| 64 | 82.68 | -2.3125 | 82.68 | -2.3116 |
| 65 | 284.76 | 3.4657 | 284.90 | 3.6144 |
| 66 | 99.09 | -6.1480 | 99.09 | -6.1471 |
| 67 | 181.59 | -0.9319 | 181.59 | -0.9311 |
| 68 | 85.76 | 2.6588 | 85.76 | 2.6590 |
| 69 | 184.76 | 2.1710 | 184.77 | 2.1783 |
| 70 | 311.71 | -1.7077 | 311.80 | -1.6204 |
| 71 | 159.05 | 0.3996 | 159.13 | 0.4815 |
| 72 | 72.51 | -1.0593 | 72.51 | -1.0556 |
| 73 | 215.32 | 2.1520 | 215.63 | 2.4594 |
| 74 | 160.00 | -3.7833 | 160.00 | -3.7796 |
| 75 | 120.01 | -2.6132 | 120.03 | -2.5913 |
| 76 | 73.85 | -0.0729 | 73.85 | -0.0716 |
| 77 | 325.47 | 0.5218 | 326.13 | 1.1834 |
| 78 | 187.68 | -5.3727 | 187.68 | -5.3705 |
| 79 | 141.51 | -1.2027 | 141.51 | -1.1995 |
| 80 | 170.08 | -2.1404 | 170.08 | -2.1380 |
| 81 | 112.20 | 6.3780 | 112.20 | 6.3791 |
| 82 | 135.95 | 3.2271 | 135.95 | 3.2283 |
| 83 | 311.45 | 2.3541 | 311.68 | 2.5783 |
| 84 | 361.31 | 1.3796 | 361.43 | 1.4993 |
| 85 | 451.89 | 5.8110 | 452.23 | 6.1503 |
| 86 | 565.22 | 1.1222 | 565.79 | 1.6924 |
| 87 | 438.49 | -0.9507 | 438.79 | -0.6454 |
| 88 | 283.60 | 4.1759 | 283.71 | 4.2907 |
| 89 | 375.33 | 0.6676 | 375.57 | 0.9081 |
| 90 | 395.78 | 5.6416 | 395.89 | 5.7530 |
| 91 | 201.72 | -4.1659 | 201.78 | -4.1129 |
| 92 | 236.27 | 8.3928 | 236.35 | 8.4679 |
| 93 | 275.76 | 4.9083 | 275.90 | 5.0519 |
| 94 | 149.13 | 1.7021 | 149.20 | 1.7683 |
| 95 | 178.03 | 2.5034 | 178.09 | 2.5557 |
| 96 | 267.25 | -1.8363 | 267.47 | -1.6175 |
| 97 | 97.95 | 4.1675 | 98.07 | 4.2863 |
| 98 | 163.34 | -2.8897 | 163.43 | -2.8005 |
| 99 | 165.51 | 0.3824 | 165.72 | 0.5897 |
| MD | 0.84 | 1.06 | ||
| MAD | 3.22 | 3.27 | ||
| RMSD | 4.35 | 4.43 | ||