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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
MD*, MAD*, RMSD*, max* and min* are the statistical values for the W4-08woMR subset.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oTPSS | oTPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 616.23 | 9.2093 | 619.22 | 12.1953 |
| 2 | 412.40 | 1.4275 | 412.66 | 1.6905 |
| 3 | 470.25 | -0.7200 | 470.42 | -0.5520 |
| 4 | 713.77 | 0.6904 | 715.23 | 2.1454 |
| 5 | 346.73 | 2.9778 | 346.88 | 3.1308 |
| 6 | 502.03 | -0.0060 | 502.28 | 0.2440 |
| 7 | 485.28 | 2.9966 | 485.96 | 3.6846 |
| 8 | 477.72 | 3.0927 | 478.44 | 3.8147 |
| 9 | 580.52 | -1.7764 | 581.61 | -0.6854 |
| 10 | 260.37 | 1.5902 | 260.39 | 1.6132 |
| 11 | 225.08 | 0.2183 | 225.10 | 0.2363 |
| 12 | 291.84 | -4.6912 | 291.95 | -4.5772 |
| 13 | 434.05 | -4.2346 | 434.77 | -3.5126 |
| 14 | 147.37 | 12.6493 | 147.42 | 12.7043 |
| 15 | 168.48 | 16.1145 | 168.79 | 16.4165 |
| 16 | 425.17 | -5.7973 | 425.94 | -5.0303 |
| 17 | 536.04 | 0.1473 | 538.59 | 2.7003 |
| 18 | 284.75 | -5.8299 | 284.80 | -5.7829 |
| 19 | 257.50 | -3.1205 | 257.57 | -3.0545 |
| 20 | 345.29 | -1.6458 | 345.49 | -1.4518 |
| 21 | 341.85 | 6.0970 | 341.92 | 6.1670 |
| 22 | 286.26 | 5.4753 | 286.39 | 5.6123 |
| 23 | 207.70 | -1.0764 | 207.83 | -0.9534 |
| 24 | 166.86 | -1.5048 | 167.08 | -1.2798 |
| 25 | 232.66 | -1.6921 | 233.15 | -1.1991 |
| 26 | 229.34 | 4.0733 | 229.76 | 4.4883 |
| 27 | 178.44 | 1.0771 | 178.51 | 1.1451 |
| 28 | 308.80 | -3.8505 | 310.05 | -2.6005 |
| 29 | 284.50 | -0.9499 | 284.61 | -0.8409 |
| 30 | 132.89 | 4.7659 | 132.96 | 4.8429 |
| 31 | 136.10 | 9.7134 | 136.25 | 9.8614 |
| 32 | 97.02 | -4.4449 | 97.08 | -4.3769 |
| 33 | 109.92 | 0.4317 | 109.92 | 0.4327 |
| 34 | 108.52 | 1.3149 | 108.53 | 1.3159 |
| 35 | 141.79 | 0.1471 | 141.79 | 0.1481 |
| 36 | 231.99 | -0.9849 | 232.00 | -0.9729 |
| 37 | 84.84 | 0.6233 | 84.84 | 0.6243 |
| 38 | 198.20 | 7.4582 | 198.34 | 7.6012 |
| 39 | 313.42 | 5.5462 | 313.66 | 5.7932 |
| 40 | 422.47 | 2.0546 | 422.77 | 2.3536 |
| 41 | 269.98 | 3.8156 | 270.06 | 3.8986 |
| 42 | 407.23 | 1.7066 | 407.41 | 1.8916 |
| 43 | 297.01 | -1.0057 | 297.08 | -0.9447 |
| 44 | 134.55 | -12.4660 | 134.56 | -12.4650 |
| 45 | 214.92 | -13.5646 | 214.92 | -13.5636 |
| 46 | 256.83 | -2.8962 | 256.83 | -2.8952 |
| 47 | 183.06 | 1.7124 | 183.06 | 1.7134 |
| 48 | 151.08 | -1.6664 | 151.08 | -1.6654 |
| 49 | 126.10 | 5.2830 | 126.10 | 5.2840 |
| 50 | 57.23 | 4.1517 | 57.23 | 4.1527 |
| 51 | 39.94 | 0.9008 | 39.94 | 0.9028 |
| 52 | 241.84 | -0.4307 | 242.40 | 0.1303 |
| 53 | 88.51 | 0.7844 | 88.52 | 0.7854 |
| 54 | 183.56 | -0.3526 | 183.67 | -0.2376 |
| 55 | 107.38 | -0.1179 | 107.38 | -0.1169 |
| 56 | 128.93 | 2.4587 | 128.93 | 2.4597 |
| 57 | 67.12 | 1.6696 | 67.12 | 1.6706 |
| 58 | 61.77 | -1.0256 | 61.78 | -1.0236 |
| 59 | 110.37 | -7.2187 | 110.38 | -7.2147 |
| 60 | 106.21 | 1.9639 | 106.22 | 1.9669 |
| 61 | 56.01 | -3.7363 | 56.02 | -3.7313 |
| 62 | 8.88 | 6.2078 | 8.95 | 6.2818 |
| 63 | 73.70 | 6.2418 | 73.70 | 6.2448 |
| 64 | 82.68 | -2.3125 | 82.68 | -2.3115 |
| 65 | 284.76 | 3.4657 | 285.31 | 4.0247 |
| 66 | 99.09 | -6.1480 | 99.09 | -6.1470 |
| 67 | 181.59 | -0.9319 | 181.59 | -0.9309 |
| 68 | 85.76 | 2.6588 | 85.76 | 2.6598 |
| 69 | 184.76 | 2.1710 | 184.78 | 2.1900 |
| 70 | 311.71 | -1.7077 | 311.79 | -1.6287 |
| 71 | 159.05 | 0.3996 | 159.07 | 0.4206 |
| 72 | 72.51 | -1.0593 | 72.52 | -1.0543 |
| 73 | 215.32 | 2.1520 | 215.56 | 2.3940 |
| 74 | 160.00 | -3.7833 | 160.00 | -3.7803 |
| 75 | 120.01 | -2.6132 | 120.02 | -2.6032 |
| 76 | 73.85 | -0.0729 | 73.85 | -0.0709 |
| 77 | 325.47 | 0.5218 | 326.45 | 1.4968 |
| 78 | 187.68 | -5.3727 | 187.68 | -5.3717 |
| 79 | 141.51 | -1.2027 | 141.51 | -1.2007 |
| 80 | 170.08 | -2.1404 | 170.08 | -2.1394 |
| 81 | 112.20 | 6.3780 | 112.20 | 6.3790 |
| 82 | 135.95 | 3.2271 | 135.95 | 3.2281 |
| 83 | 311.45 | 2.3541 | 311.71 | 2.6101 |
| 84 | 361.31 | 1.3796 | 361.46 | 1.5326 |
| 85 | 451.89 | 5.8110 | 452.23 | 6.1510 |
| 86 | 565.22 | 1.1222 | 565.89 | 1.7942 |
| 87 | 438.49 | -0.9507 | 438.93 | -0.5117 |
| 88 | 283.60 | 4.1759 | 283.63 | 4.2119 |
| 89 | 375.33 | 0.6676 | 375.48 | 0.8176 |
| 90 | 395.78 | 5.6416 | 395.82 | 5.6766 |
| 91 | 201.72 | -4.1659 | 201.74 | -4.1519 |
| 92 | 236.27 | 8.3928 | 236.29 | 8.4138 |
| 93 | 275.76 | 4.9083 | 275.79 | 4.9403 |
| 94 | 149.13 | 1.7021 | 149.15 | 1.7201 |
| 95 | 178.03 | 2.5034 | 178.05 | 2.5174 |
| 96 | 267.25 | -1.8363 | 267.46 | -1.6303 |
| 97 | 97.95 | 4.1675 | 97.99 | 4.2105 |
| 98 | 163.34 | -2.8897 | 163.36 | -2.8657 |
| 99 | 165.51 | 0.3824 | 165.65 | 0.5164 |
| MD | 0.78 | 1.00 | ||
| MAD | 3.28 | 3.37 | ||
| RMSD | 4.50 | 4.61 | ||
| max | 16.11 | 16.42 | ||
| min | -13.56 | -13.56 | ||
| MD* | 0.36 | 0.61 | ||
| MAD* | 2.72 | 2.82 | ||
| RMSD* | 3.62 | 3.77 | ||
| max* | 9.21 | 12.20 | ||
| min* | -13.56 | -13.56 | ||