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 | 116.86 | -12.1179 | 118.94 | -10.0410 |
| 2 | 12.23 | 2.0342 | 15.12 | 4.9218 |
| 3 | -43.77 | 20.7500 | -40.49 | 24.0306 |
| 4 | 58.68 | -5.5311 | 64.45 | 0.2329 |
| 5 | 105.28 | 1.9386 | 108.49 | 5.1485 |
| 6 | 104.41 | 9.5436 | 107.44 | 12.5825 |
| 7 | -77.40 | 6.3885 | -76.16 | 7.6327 |
| 8 | -85.01 | 2.8535 | -84.29 | 3.5677 |
| 9 | 112.90 | 11.0409 | 117.34 | 15.4885 |
| 10 | 60.73 | -12.7039 | 62.69 | -10.7401 |
| 11 | -54.38 | 15.5434 | -51.75 | 18.1811 |
| 12 | 9.88 | 3.5894 | 10.59 | 4.2934 |
| 13 | -2.37 | 5.3541 | 1.03 | 8.7572 |
| 14 | 204.69 | -8.1488 | 206.97 | -5.8667 |
| 15 | 153.28 | -14.5036 | 157.75 | -10.0319 |
| 16 | 70.94 | 0.2824 | 71.48 | 0.8229 |
| 17 | 85.65 | -8.1452 | 89.79 | -4.0074 |
| 18 | -0.98 | 1.1630 | 0.16 | 2.2994 |
| 19 | 84.20 | 4.3938 | 87.63 | 7.8163 |
| 20 | 310.10 | -5.0260 | 312.47 | -2.6553 |
| 21 | 134.88 | -10.5056 | 139.24 | -6.1424 |
| 22 | 79.74 | -2.2855 | 83.47 | 1.4450 |
| 23 | 32.93 | -0.4726 | 33.77 | 0.3603 |
| 24 | 162.52 | -4.1045 | 167.22 | 0.6038 |
| 25 | -32.02 | 2.7758 | -28.57 | 6.2267 |
| 26 | -55.39 | -1.4621 | -53.42 | 0.5005 |
| 27 | -64.11 | 0.1475 | -63.62 | 0.6354 |
| 28 | 233.71 | 5.4137 | 237.36 | 9.0701 |
| 29 | 130.37 | -11.1549 | 136.48 | -5.0400 |
| 30 | 9.83 | 15.0684 | 12.14 | 17.3798 |
| 31 | 195.35 | -4.0042 | 198.41 | -0.9405 |
| 32 | 317.61 | -29.1578 | 321.26 | -25.5021 |
| 33 | 243.47 | -3.3669 | 247.35 | 0.5082 |
| 34 | 0.26 | 9.9737 | 2.75 | 12.4683 |
| 35 | -6.23 | -1.3163 | -4.65 | 0.2725 |
| 36 | -32.14 | 2.2928 | -29.71 | 4.7183 |
| 37 | -193.56 | 5.7975 | -187.45 | 11.9127 |
| 38 | 51.17 | 9.5120 | 55.18 | 13.5293 |
| 39 | 35.66 | 10.1394 | 40.93 | 15.4027 |
| 40 | 147.39 | 2.4084 | 155.19 | 10.2138 |
| 41 | 267.79 | -5.3411 | 271.90 | -1.2338 |
| 42 | 310.90 | -5.1854 | 313.41 | -2.6729 |
| 43 | 22.57 | -9.2755 | 28.60 | -3.2535 |
| 44 | 3.24 | -0.5098 | 4.44 | 0.6932 |
| 45 | 63.86 | -1.6842 | 64.63 | -0.9121 |
| 46 | 38.96 | 2.3334 | 40.30 | 3.6722 |
| 47 | 53.69 | 4.1706 | 55.54 | 6.0265 |
| 48 | 77.27 | -19.0532 | 81.64 | -14.6845 |
| 49 | 87.82 | -5.6841 | 94.00 | 0.5013 |
| 50 | 59.27 | -3.3497 | 63.59 | 0.9635 |
| 51 | 91.01 | 2.7144 | 93.41 | 5.1180 |
| 52 | -14.08 | -1.3898 | -11.25 | 1.4390 |
| 53 | 44.08 | -3.9031 | 46.18 | -1.8050 |
| 54 | 17.19 | 0.2390 | 23.54 | 6.5958 |
| 55 | 414.75 | -18.9188 | 422.75 | -10.9131 |
| 56 | 241.46 | -6.9976 | 244.17 | -4.2871 |
| 57 | 64.07 | -1.2293 | 64.55 | -0.7496 |
| 58 | 13.79 | 0.5729 | 14.98 | 1.7627 |
| 59 | 48.82 | -0.9959 | 52.45 | 2.6323 |
| 60 | 276.48 | -5.6409 | 280.56 | -1.5609 |
| 61 | 90.15 | -6.7865 | 95.41 | -1.5250 |
| 62 | 1.36 | -0.8445 | 3.10 | 0.8912 |
| 63 | 311.01 | -20.0898 | 318.49 | -12.6090 |
| 64 | -48.33 | -2.9754 | -47.44 | -2.0802 |
| 65 | 168.42 | -16.9342 | 175.12 | -10.2354 |
| 66 | 7.62 | -0.2607 | 10.34 | 2.4676 |
| 67 | 132.24 | -1.4724 | 134.63 | 0.9131 |
| 68 | 104.80 | 1.0540 | 106.69 | 2.9417 |
| 69 | 200.30 | -0.9530 | 203.57 | 2.3195 |
| 70 | 62.35 | -0.2475 | 66.81 | 4.2164 |
| 71 | 77.51 | -17.8077 | 80.31 | -15.0038 |
| 72 | 130.48 | -18.4601 | 132.02 | -16.9204 |
| 73 | -31.65 | 5.8539 | -29.84 | 7.6618 |
| 74 | 23.48 | 6.0867 | 25.11 | 7.7213 |
| 75 | 34.61 | 2.0561 | 38.06 | 5.5006 |
| 76 | 66.18 | 0.6864 | 66.71 | 1.2166 |
| 77 | 97.81 | 6.1675 | 101.62 | 9.9871 |
| 78 | 207.56 | -17.6790 | 211.43 | -13.8047 |
| 79 | 135.24 | -4.2984 | 138.46 | -1.0748 |
| 80 | 38.98 | 1.7569 | 40.99 | 3.7729 |
| 81 | 85.45 | -1.3737 | 87.40 | 0.5772 |
| 82 | -121.11 | -0.6706 | -118.93 | 1.5090 |
| 83 | -153.61 | 15.4415 | -151.08 | 17.9640 |
| 84 | -20.65 | -2.3097 | -19.61 | -1.2660 |
| 85 | -122.81 | -5.0954 | -121.41 | -3.6919 |
| 86 | 9.83 | 3.4707 | 10.57 | 4.2123 |
| 87 | -52.18 | 2.2796 | -50.06 | 4.3987 |
| 88 | -389.07 | 5.8146 | -385.31 | 9.5723 |
| 89 | -188.47 | 11.7042 | -185.90 | 14.2797 |
| 90 | -110.58 | -1.5788 | -109.34 | -0.3458 |
| 91 | 29.48 | -8.1858 | 32.57 | -5.0879 |
| 92 | -8.79 | -0.9508 | -5.48 | 2.3659 |
| 93 | 17.36 | -0.0460 | 19.92 | 2.5155 |
| 94 | 33.52 | -11.0996 | 36.63 | -7.9925 |
| 95 | -341.07 | 0.7479 | -335.58 | 6.2372 |
| 96 | -88.14 | -0.3906 | -85.77 | 1.9758 |
| 97 | -134.54 | -3.0755 | -130.74 | 0.7166 |
| 98 | 161.55 | -20.0556 | 165.45 | -16.1559 |
| 99 | 54.67 | -13.1958 | 57.12 | -10.7441 |
| 100 | -91.63 | 7.2274 | -90.88 | 7.9714 |
| 101 | 7.18 | -13.2769 | 9.84 | -10.6089 |
| 102 | -11.65 | -1.1229 | -6.62 | 3.9083 |
| 103 | -166.62 | 5.0816 | -164.01 | 7.6913 |
| 104 | -201.05 | 6.8533 | -199.66 | 8.2369 |
| 105 | -104.33 | 2.9609 | -101.84 | 5.4486 |
| 106 | -91.36 | 9.5527 | -88.47 | 12.4487 |
| 107 | -113.42 | 11.3781 | -111.00 | 13.7986 |
| 108 | -132.99 | -7.0266 | -129.21 | -3.2485 |
| 109 | -8.13 | 0.3428 | -6.73 | 1.7452 |
| 110 | -185.39 | 1.6220 | -183.03 | 3.9830 |
| 111 | -343.64 | 18.7177 | -341.21 | 21.1441 |
| 112 | -361.28 | -1.4344 | -357.76 | 2.0793 |
| 113 | 48.05 | 2.5787 | 52.78 | 7.3144 |
| 114 | -137.74 | 9.1583 | -133.75 | 13.1481 |
| 115 | -63.77 | 4.1751 | -61.40 | 6.5470 |
| 116 | 254.02 | -21.1344 | 258.17 | -16.9844 |
| 117 | -24.67 | 0.7851 | -22.62 | 2.8385 |
| 118 | 42.83 | -9.7383 | 44.52 | -8.0490 |
| 119 | 231.75 | -9.6190 | 234.51 | -6.8570 |
| 120 | 46.26 | 1.0825 | 49.08 | 3.9050 |
| 121 | -61.53 | -2.0829 | -60.49 | -1.0393 |
| 122 | 170.80 | -22.0660 | 174.11 | -18.7580 |
| 123 | -119.49 | 6.0846 | -116.16 | 9.4051 |
| 124 | -295.63 | 15.7598 | -293.39 | 17.9937 |
| 125 | 58.20 | -4.4191 | 63.29 | 0.6661 |
| 126 | 48.50 | -11.5464 | 51.57 | -8.4782 |
| 127 | -63.93 | 0.1675 | -63.46 | 0.6442 |
| 128 | -66.83 | -4.6477 | -60.16 | 2.0152 |
| 129 | -556.61 | 14.0048 | -553.25 | 17.3636 |
| 130 | -198.97 | -6.8588 | -196.52 | -4.4151 |
| 131 | -100.38 | -4.3837 | -97.75 | -1.7481 |
| 132 | -33.73 | 4.1789 | -31.55 | 6.3636 |
| 133 | 111.06 | 3.4114 | 114.65 | 6.9988 |
| 134 | -78.61 | 3.3317 | -77.87 | 4.0643 |
| 135 | 36.60 | -2.9063 | 40.75 | 1.2392 |
| 136 | 44.35 | -4.8278 | 47.20 | -1.9728 |
| 137 | -8.06 | -1.7076 | -7.38 | -1.0348 |
| 138 | 47.86 | 0.3923 | 50.28 | 2.8132 |
| 139 | -257.22 | 9.4776 | -253.79 | 12.9109 |
| 140 | 17.93 | -7.4603 | 20.66 | -4.7270 |
| 141 | -119.14 | -4.3405 | -116.31 | -1.5090 |
| 142 | -98.57 | -12.2981 | -94.06 | -7.7967 |
| 143 | -192.52 | -0.1085 | -189.88 | 2.5314 |
| 144 | 178.02 | -1.0362 | 182.51 | 3.4515 |
| 145 | -155.77 | 18.1236 | -153.50 | 20.3923 |
| 146 | -57.95 | -2.9452 | -56.29 | -1.2823 |
| 147 | -67.58 | 0.4769 | -65.49 | 2.5669 |
| 148 | -265.84 | -6.0640 | -263.78 | -4.0023 |
| 149 | -120.48 | -3.4852 | -117.36 | -0.3613 |
| 150 | -121.62 | -2.2522 | -119.29 | 0.0788 |
| 151 | -217.10 | 8.1057 | -215.23 | 9.9806 |
| 152 | 48.95 | -10.2385 | 52.04 | -7.1418 |
| 153 | 284.20 | -17.4497 | 290.34 | -11.3073 |
| 154 | -300.27 | 12.3865 | -298.47 | 14.1864 |
| 155 | -69.36 | 2.8740 | -67.80 | 4.4281 |
| 156 | -72.39 | 5.4032 | -70.18 | 7.6044 |
| 157 | -231.62 | 9.0586 | -230.57 | 10.1111 |
| 158 | -174.73 | -10.6029 | -172.36 | -8.2358 |
| 159 | 161.49 | -18.9002 | 168.48 | -11.9074 |
| 160 | 127.79 | -0.0305 | 133.09 | 5.2654 |
| 161 | -71.25 | 8.1002 | -66.82 | 12.5350 |
| 162 | -63.97 | 0.2736 | -63.60 | 0.6447 |
| 163 | -58.30 | -15.8156 | -54.45 | -11.9664 |
| 164 | 45.85 | -6.4353 | 49.64 | -2.6458 |
| 165 | -137.78 | -1.1524 | -134.57 | 2.0633 |
| MD | -1.36 | 1.63 | ||
| MAD | 6.51 | 6.45 | ||
| RMSD | 8.82 | 8.53 | ||