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.
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 | 116.86 | -12.1179 | 118.49 | -10.4909 |
| 2 | 12.23 | 2.0342 | 15.38 | 5.1812 |
| 3 | -43.77 | 20.7500 | -35.30 | 29.2190 |
| 4 | 58.68 | -5.5311 | 63.40 | -0.8161 |
| 5 | 105.28 | 1.9386 | 107.44 | 4.1036 |
| 6 | 104.41 | 9.5436 | 107.15 | 12.2906 |
| 7 | -77.40 | 6.3885 | -77.28 | 6.5075 |
| 8 | -85.01 | 2.8535 | -80.86 | 7.0045 |
| 9 | 112.90 | 11.0409 | 115.32 | 13.4669 |
| 10 | 60.73 | -12.7039 | 64.88 | -8.5539 |
| 11 | -54.38 | 15.5434 | -51.42 | 18.5064 |
| 12 | 9.88 | 3.5894 | 11.01 | 4.7144 |
| 13 | -2.37 | 5.3541 | -0.41 | 7.3181 |
| 14 | 204.69 | -8.1488 | 216.99 | 4.1452 |
| 15 | 153.28 | -14.5036 | 155.99 | -11.7926 |
| 16 | 70.94 | 0.2824 | 76.95 | 6.2924 |
| 17 | 85.65 | -8.1452 | 87.92 | -5.8722 |
| 18 | -0.98 | 1.1630 | -0.28 | 1.8590 |
| 19 | 84.20 | 4.3938 | 87.68 | 7.8658 |
| 20 | 310.10 | -5.0260 | 321.71 | 6.5830 |
| 21 | 134.88 | -10.5056 | 137.32 | -8.0656 |
| 22 | 79.74 | -2.2855 | 83.32 | 1.2995 |
| 23 | 32.93 | -0.4726 | 41.47 | 8.0614 |
| 24 | 162.52 | -4.1045 | 165.70 | -0.9255 |
| 25 | -32.02 | 2.7758 | -29.36 | 5.4358 |
| 26 | -55.39 | -1.4621 | -54.28 | -0.3541 |
| 27 | -64.11 | 0.1475 | -64.13 | 0.1255 |
| 28 | 233.71 | 5.4137 | 236.56 | 8.2707 |
| 29 | 130.37 | -11.1549 | 134.89 | -6.6279 |
| 30 | 9.83 | 15.0684 | 11.40 | 16.6394 |
| 31 | 195.35 | -4.0042 | 197.21 | -2.1452 |
| 32 | 317.61 | -29.1578 | 332.82 | -13.9468 |
| 33 | 243.47 | -3.3669 | 245.44 | -1.4019 |
| 34 | 0.26 | 9.9737 | 9.98 | 19.6957 |
| 35 | -6.23 | -1.3163 | -1.89 | 3.0317 |
| 36 | -32.14 | 2.2928 | -20.51 | 13.9178 |
| 37 | -193.56 | 5.7975 | -190.57 | 8.7905 |
| 38 | 51.17 | 9.5120 | 53.41 | 11.7520 |
| 39 | 35.66 | 10.1394 | 38.82 | 13.2994 |
| 40 | 147.39 | 2.4084 | 157.02 | 12.0464 |
| 41 | 267.79 | -5.3411 | 272.52 | -0.6101 |
| 42 | 310.90 | -5.1854 | 319.47 | 3.3876 |
| 43 | 22.57 | -9.2755 | 27.09 | -4.7545 |
| 44 | 3.24 | -0.5098 | 4.21 | 0.4592 |
| 45 | 63.86 | -1.6842 | 68.27 | 2.7208 |
| 46 | 38.96 | 2.3334 | 43.65 | 7.0244 |
| 47 | 53.69 | 4.1706 | 67.78 | 18.2596 |
| 48 | 77.27 | -19.0532 | 79.51 | -16.8202 |
| 49 | 87.82 | -5.6841 | 92.76 | -0.7451 |
| 50 | 59.27 | -3.3497 | 62.40 | -0.2237 |
| 51 | 91.01 | 2.7144 | 102.59 | 14.2934 |
| 52 | -14.08 | -1.3898 | -13.11 | -0.4208 |
| 53 | 44.08 | -3.9031 | 44.45 | -3.5301 |
| 54 | 17.19 | 0.2390 | 20.64 | 3.6930 |
| 55 | 414.75 | -18.9188 | 421.11 | -12.5508 |
| 56 | 241.46 | -6.9976 | 255.18 | 6.7194 |
| 57 | 64.07 | -1.2293 | 68.29 | 2.9897 |
| 58 | 13.79 | 0.5729 | 17.92 | 4.6959 |
| 59 | 48.82 | -0.9959 | 51.29 | 1.4741 |
| 60 | 276.48 | -5.6409 | 279.33 | -2.7899 |
| 61 | 90.15 | -6.7865 | 93.66 | -3.2815 |
| 62 | 1.36 | -0.8445 | 2.81 | 0.6015 |
| 63 | 311.01 | -20.0898 | 316.58 | -14.5178 |
| 64 | -48.33 | -2.9754 | -47.58 | -2.2254 |
| 65 | 168.42 | -16.9342 | 173.50 | -11.8572 |
| 66 | 7.62 | -0.2607 | 12.11 | 4.2333 |
| 67 | 132.24 | -1.4724 | 134.29 | 0.5696 |
| 68 | 104.80 | 1.0540 | 105.90 | 2.1480 |
| 69 | 200.30 | -0.9530 | 203.81 | 2.5620 |
| 70 | 62.35 | -0.2475 | 65.18 | 2.5875 |
| 71 | 77.51 | -17.8077 | 78.87 | -16.4467 |
| 72 | 130.48 | -18.4601 | 138.42 | -10.5191 |
| 73 | -31.65 | 5.8539 | -30.69 | 6.8139 |
| 74 | 23.48 | 6.0867 | 26.47 | 9.0837 |
| 75 | 34.61 | 2.0561 | 36.44 | 3.8801 |
| 76 | 66.18 | 0.6864 | 70.62 | 5.1234 |
| 77 | 97.81 | 6.1675 | 100.83 | 9.1965 |
| 78 | 207.56 | -17.6790 | 210.22 | -15.0140 |
| 79 | 135.24 | -4.2984 | 138.08 | -1.4574 |
| 80 | 38.98 | 1.7569 | 42.28 | 5.0599 |
| 81 | 85.45 | -1.3737 | 97.58 | 10.7553 |
| 82 | -121.11 | -0.6706 | -119.31 | 1.1294 |
| 83 | -153.61 | 15.4415 | -148.78 | 20.2655 |
| 84 | -20.65 | -2.3097 | -19.84 | -1.5017 |
| 85 | -122.81 | -5.0954 | -122.56 | -4.8454 |
| 86 | 9.83 | 3.4707 | 11.00 | 4.6367 |
| 87 | -52.18 | 2.2796 | -49.98 | 4.4796 |
| 88 | -389.07 | 5.8146 | -387.25 | 7.6316 |
| 89 | -188.47 | 11.7042 | -186.97 | 13.2122 |
| 90 | -110.58 | -1.5788 | -109.93 | -0.9278 |
| 91 | 29.48 | -8.1858 | 30.55 | -7.1148 |
| 92 | -8.79 | -0.9508 | -6.60 | 1.2442 |
| 93 | 17.36 | -0.0460 | 19.81 | 2.4100 |
| 94 | 33.52 | -11.0996 | 35.46 | -9.1626 |
| 95 | -341.07 | 0.7479 | -336.59 | 5.2229 |
| 96 | -88.14 | -0.3906 | -85.83 | 1.9184 |
| 97 | -134.54 | -3.0755 | -132.38 | -0.9235 |
| 98 | 161.55 | -20.0556 | 164.40 | -17.2076 |
| 99 | 54.67 | -13.1958 | 56.30 | -11.5628 |
| 100 | -91.63 | 7.2274 | -91.56 | 7.2894 |
| 101 | 7.18 | -13.2769 | 9.49 | -10.9609 |
| 102 | -11.65 | -1.1229 | -6.70 | 3.8271 |
| 103 | -166.62 | 5.0816 | -164.88 | 6.8156 |
| 104 | -201.05 | 6.8533 | -194.00 | 13.8963 |
| 105 | -104.33 | 2.9609 | -102.55 | 4.7369 |
| 106 | -91.36 | 9.5527 | -89.41 | 11.5027 |
| 107 | -113.42 | 11.3781 | -110.97 | 13.8211 |
| 108 | -132.99 | -7.0266 | -129.37 | -3.4126 |
| 109 | -8.13 | 0.3428 | -6.83 | 1.6418 |
| 110 | -185.39 | 1.6220 | -183.28 | 3.7280 |
| 111 | -343.64 | 18.7177 | -342.72 | 19.6387 |
| 112 | -361.28 | -1.4344 | -359.36 | 0.4856 |
| 113 | 48.05 | 2.5787 | 57.80 | 12.3337 |
| 114 | -137.74 | 9.1583 | -134.89 | 12.0113 |
| 115 | -63.77 | 4.1751 | -62.35 | 5.5961 |
| 116 | 254.02 | -21.1344 | 258.16 | -16.9964 |
| 117 | -24.67 | 0.7851 | -24.01 | 1.4481 |
| 118 | 42.83 | -9.7383 | 44.07 | -8.4943 |
| 119 | 231.75 | -9.6190 | 234.43 | -6.9410 |
| 120 | 46.26 | 1.0825 | 59.08 | 13.9085 |
| 121 | -61.53 | -2.0829 | -60.56 | -1.1099 |
| 122 | 170.80 | -22.0660 | 172.27 | -20.5950 |
| 123 | -119.49 | 6.0846 | -116.89 | 8.6836 |
| 124 | -295.63 | 15.7598 | -295.00 | 16.3878 |
| 125 | 58.20 | -4.4191 | 68.30 | 5.6759 |
| 126 | 48.50 | -11.5464 | 50.27 | -9.7794 |
| 127 | -63.93 | 0.1675 | -64.01 | 0.0925 |
| 128 | -66.83 | -4.6477 | -61.76 | 0.4193 |
| 129 | -556.61 | 14.0048 | -556.51 | 14.1078 |
| 130 | -198.97 | -6.8588 | -197.28 | -5.1718 |
| 131 | -100.38 | -4.3837 | -98.16 | -2.1627 |
| 132 | -33.73 | 4.1789 | -32.95 | 4.9539 |
| 133 | 111.06 | 3.4114 | 116.36 | 8.7114 |
| 134 | -78.61 | 3.3317 | -78.36 | 3.5817 |
| 135 | 36.60 | -2.9063 | 39.97 | 0.4607 |
| 136 | 44.35 | -4.8278 | 45.27 | -3.9048 |
| 137 | -8.06 | -1.7076 | -7.48 | -1.1276 |
| 138 | 47.86 | 0.3923 | 55.12 | 7.6483 |
| 139 | -257.22 | 9.4776 | -254.93 | 11.7616 |
| 140 | 17.93 | -7.4603 | 19.47 | -5.9193 |
| 141 | -119.14 | -4.3405 | -116.41 | -1.6135 |
| 142 | -98.57 | -12.2981 | -96.24 | -9.9721 |
| 143 | -192.52 | -0.1085 | -190.32 | 2.0915 |
| 144 | 178.02 | -1.0362 | 182.16 | 3.1048 |
| 145 | -155.77 | 18.1236 | -154.41 | 19.4766 |
| 146 | -57.95 | -2.9452 | -53.03 | 1.9778 |
| 147 | -67.58 | 0.4769 | -66.80 | 1.2559 |
| 148 | -265.84 | -6.0640 | -266.09 | -6.3150 |
| 149 | -120.48 | -3.4852 | -118.12 | -1.1282 |
| 150 | -121.62 | -2.2522 | -119.08 | 0.2858 |
| 151 | -217.10 | 8.1057 | -216.28 | 8.9277 |
| 152 | 48.95 | -10.2385 | 51.35 | -7.8415 |
| 153 | 284.20 | -17.4497 | 287.50 | -14.1567 |
| 154 | -300.27 | 12.3865 | -300.18 | 12.4795 |
| 155 | -69.36 | 2.8740 | -62.45 | 9.7840 |
| 156 | -72.39 | 5.4032 | -71.88 | 5.9132 |
| 157 | -231.62 | 9.0586 | -231.38 | 9.2996 |
| 158 | -174.73 | -10.6029 | -174.06 | -9.9419 |
| 159 | 161.49 | -18.9002 | 166.37 | -14.0222 |
| 160 | 127.79 | -0.0305 | 131.84 | 4.0165 |
| 161 | -71.25 | 8.1002 | -68.39 | 10.9682 |
| 162 | -63.97 | 0.2736 | -64.07 | 0.1776 |
| 163 | -58.30 | -15.8156 | -56.55 | -14.0716 |
| 164 | 45.85 | -6.4353 | 48.43 | -3.8523 |
| 165 | -137.78 | -1.1524 | -134.23 | 2.3966 |
| MD | -1.36 | 2.02 | ||
| MAD | 6.51 | 7.13 | ||
| RMSD | 8.82 | 9.07 | ||
| max | 20.75 | 29.22 | ||
| min | -29.16 | -20.59 | ||