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.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 104.45 | -24.5335 | 106.11 | -22.8745 |
| 2 | 12.74 | 2.5393 | 16.81 | 6.6143 |
| 3 | -46.91 | 17.6059 | -35.19 | 29.3249 |
| 4 | 57.17 | -7.0454 | 62.71 | -1.5064 |
| 5 | 83.71 | -19.6331 | 86.43 | -16.9101 |
| 6 | 98.15 | 3.2878 | 101.74 | 6.8768 |
| 7 | -79.74 | 4.0550 | -79.64 | 4.1480 |
| 8 | -82.87 | 4.9911 | -76.99 | 10.8751 |
| 9 | 98.15 | -3.7084 | 101.37 | -0.4874 |
| 10 | 61.42 | -12.0134 | 66.20 | -7.2314 |
| 11 | -57.64 | 12.2869 | -54.35 | 15.5719 |
| 12 | 7.62 | 1.3264 | 9.19 | 2.8964 |
| 13 | -4.61 | 3.1193 | -2.42 | 5.3033 |
| 14 | 194.58 | -18.2611 | 208.97 | -3.8651 |
| 15 | 143.26 | -24.5211 | 146.75 | -21.0321 |
| 16 | 70.57 | -0.0811 | 78.85 | 8.1949 |
| 17 | 84.02 | -9.7770 | 86.80 | -6.9940 |
| 18 | -2.80 | -0.6556 | -1.58 | 0.5564 |
| 19 | 82.35 | 2.5357 | 88.13 | 8.3217 |
| 20 | 303.39 | -11.7361 | 317.90 | 2.7739 |
| 21 | 130.01 | -15.3741 | 132.72 | -12.6671 |
| 22 | 78.24 | -3.7865 | 82.64 | 0.6125 |
| 23 | 33.08 | -0.3273 | 43.66 | 10.2487 |
| 24 | 156.30 | -10.3204 | 160.51 | -6.1074 |
| 25 | -39.38 | -4.5783 | -36.17 | -1.3723 |
| 26 | -57.16 | -3.2397 | -55.88 | -1.9537 |
| 27 | -64.90 | -0.6450 | -64.99 | -0.7350 |
| 28 | 210.63 | -17.6624 | 214.19 | -14.1044 |
| 29 | 119.98 | -21.5407 | 125.12 | -16.4027 |
| 30 | 2.35 | 7.5933 | 4.40 | 9.6423 |
| 31 | 187.63 | -11.7258 | 189.57 | -9.7858 |
| 32 | 311.33 | -35.4353 | 329.55 | -17.2183 |
| 33 | 227.17 | -19.6649 | 229.14 | -17.6989 |
| 34 | -0.30 | 9.4184 | 10.81 | 20.5294 |
| 35 | -6.45 | -1.5372 | -0.85 | 4.0628 |
| 36 | -28.82 | 5.6060 | -14.98 | 19.4550 |
| 37 | -197.08 | 2.2798 | -194.23 | 5.1348 |
| 38 | 49.30 | 7.6416 | 51.34 | 9.6836 |
| 39 | 28.45 | 2.9255 | 32.47 | 6.9515 |
| 40 | 144.51 | -0.4719 | 156.12 | 11.1401 |
| 41 | 252.69 | -20.4450 | 259.13 | -14.0060 |
| 42 | 304.62 | -11.4630 | 316.35 | 0.2670 |
| 43 | 15.27 | -16.5750 | 20.87 | -10.9780 |
| 44 | 3.84 | 0.0839 | 4.88 | 1.1329 |
| 45 | 63.71 | -1.8319 | 69.72 | 4.1731 |
| 46 | 33.22 | -3.4013 | 39.06 | 2.4397 |
| 47 | 54.74 | 5.2241 | 71.67 | 22.1491 |
| 48 | 76.40 | -19.9234 | 79.02 | -17.3024 |
| 49 | 83.50 | -10.0019 | 89.14 | -4.3609 |
| 50 | 53.38 | -9.2383 | 56.71 | -5.9083 |
| 51 | 88.97 | 0.6744 | 101.71 | 13.4124 |
| 52 | -16.64 | -3.9470 | -15.60 | -2.9020 |
| 53 | 42.32 | -5.6675 | 42.60 | -5.3805 |
| 54 | 7.70 | -9.2473 | 12.24 | -4.7093 |
| 55 | 393.33 | -40.3389 | 401.56 | -32.0999 |
| 56 | 232.87 | -15.5877 | 247.59 | -0.8697 |
| 57 | 63.80 | -1.4982 | 69.62 | 4.3228 |
| 58 | 13.60 | 0.3796 | 18.74 | 5.5216 |
| 59 | 40.81 | -9.0032 | 43.30 | -6.5112 |
| 60 | 264.20 | -17.9223 | 268.37 | -13.7543 |
| 61 | 85.17 | -11.7688 | 89.17 | -7.7658 |
| 62 | 1.83 | -0.3837 | 3.28 | 1.0723 |
| 63 | 296.55 | -34.5465 | 303.58 | -27.5215 |
| 64 | -56.08 | -10.7249 | -54.34 | -8.9869 |
| 65 | 159.72 | -25.6378 | 165.98 | -19.3788 |
| 66 | 0.14 | -7.7368 | 5.97 | -1.9108 |
| 67 | 127.75 | -5.9655 | 130.26 | -3.4595 |
| 68 | 99.03 | -4.7188 | 100.33 | -3.4188 |
| 69 | 180.22 | -21.0260 | 184.50 | -16.7460 |
| 70 | 60.52 | -2.0743 | 64.30 | 1.7017 |
| 71 | 76.27 | -19.0424 | 78.02 | -17.2974 |
| 72 | 125.48 | -23.4542 | 135.85 | -13.0892 |
| 73 | -34.56 | 2.9436 | -33.68 | 3.8206 |
| 74 | 14.70 | -2.6949 | 19.28 | 1.8851 |
| 75 | 33.74 | 1.1824 | 35.57 | 3.0114 |
| 76 | 66.03 | 0.5309 | 72.17 | 6.6759 |
| 77 | 80.23 | -11.4031 | 83.88 | -7.7611 |
| 78 | 198.85 | -26.3881 | 202.46 | -22.7751 |
| 79 | 122.15 | -17.3872 | 125.41 | -14.1272 |
| 80 | 37.14 | -0.0833 | 41.19 | 3.9707 |
| 81 | 86.17 | -0.6524 | 99.94 | 13.1166 |
| 82 | -112.42 | 8.0181 | -110.53 | 9.9141 |
| 83 | -152.94 | 16.1044 | -147.21 | 21.8394 |
| 84 | -18.51 | -0.1695 | -17.73 | 0.6175 |
| 85 | -125.07 | -7.3566 | -125.65 | -7.9346 |
| 86 | 7.64 | 1.2850 | 9.25 | 2.8940 |
| 87 | -54.65 | -0.1868 | -52.01 | 2.4562 |
| 88 | -376.08 | 18.8024 | -374.18 | 20.7014 |
| 89 | -182.18 | 18.0038 | -180.03 | 20.1458 |
| 90 | -112.92 | -3.9162 | -112.26 | -3.2632 |
| 91 | 29.51 | -8.1554 | 30.61 | -7.0504 |
| 92 | -8.83 | -0.9829 | -6.68 | 1.1671 |
| 93 | 18.94 | 1.5384 | 22.38 | 4.9764 |
| 94 | 20.74 | -23.8773 | 22.86 | -21.7643 |
| 95 | -326.86 | 14.9559 | -322.79 | 19.0309 |
| 96 | -80.90 | 6.8477 | -77.78 | 9.9647 |
| 97 | -130.42 | 1.0413 | -128.20 | 3.2633 |
| 98 | 145.53 | -36.0744 | 148.88 | -32.7244 |
| 99 | 52.64 | -15.2284 | 54.39 | -13.4734 |
| 100 | -91.72 | 7.1310 | -91.94 | 6.9160 |
| 101 | -7.41 | -27.8651 | -4.91 | -25.3671 |
| 102 | -12.09 | -1.5575 | -6.01 | 4.5245 |
| 103 | -164.68 | 7.0184 | -162.91 | 8.7904 |
| 104 | -196.10 | 11.8003 | -188.69 | 19.2133 |
| 105 | -103.15 | 4.1365 | -101.78 | 5.5045 |
| 106 | -92.10 | 8.8134 | -90.10 | 10.8204 |
| 107 | -109.48 | 15.3188 | -106.36 | 18.4338 |
| 108 | -123.17 | 2.7926 | -118.51 | 7.4526 |
| 109 | -10.20 | -1.7283 | -8.70 | -0.2233 |
| 110 | -180.67 | 6.3396 | -178.80 | 8.2096 |
| 111 | -334.52 | 27.8376 | -334.18 | 28.1766 |
| 112 | -345.48 | 14.3644 | -343.55 | 16.2884 |
| 113 | 48.10 | 2.6320 | 58.61 | 13.1410 |
| 114 | -140.87 | 6.0293 | -137.61 | 9.2903 |
| 115 | -59.39 | 8.5556 | -58.05 | 9.8966 |
| 116 | 238.52 | -36.6331 | 243.80 | -31.3501 |
| 117 | -24.36 | 1.0929 | -24.39 | 1.0669 |
| 118 | 43.79 | -8.7791 | 45.25 | -7.3201 |
| 119 | 206.22 | -35.1467 | 209.43 | -31.9337 |
| 120 | 45.03 | -0.1417 | 59.99 | 14.8143 |
| 121 | -58.56 | 0.8920 | -57.66 | 1.7840 |
| 122 | 163.31 | -29.5518 | 164.95 | -27.9188 |
| 123 | -119.77 | 5.7998 | -116.92 | 8.6508 |
| 124 | -294.46 | 16.9234 | -294.48 | 16.9034 |
| 125 | 53.72 | -8.8984 | 65.23 | 2.6066 |
| 126 | 44.74 | -15.3118 | 46.86 | -13.1928 |
| 127 | -64.76 | -0.6633 | -64.91 | -0.8083 |
| 128 | -61.33 | 0.8483 | -55.87 | 6.3073 |
| 129 | -540.57 | 30.0502 | -542.65 | 27.9632 |
| 130 | -198.26 | -6.1573 | -195.82 | -3.7163 |
| 131 | -91.39 | 4.6145 | -88.94 | 7.0555 |
| 132 | -47.16 | -9.2469 | -46.89 | -8.9849 |
| 133 | 102.34 | -5.3100 | 109.14 | 1.4970 |
| 134 | -81.40 | 0.5333 | -80.92 | 1.0193 |
| 135 | 37.99 | -1.5154 | 42.76 | 3.2456 |
| 136 | 42.85 | -6.3255 | 43.72 | -5.4585 |
| 137 | -8.15 | -1.8053 | -7.41 | -1.0623 |
| 138 | 43.11 | -4.3615 | 50.68 | 3.2065 |
| 139 | -258.94 | 7.7560 | -256.89 | 9.8040 |
| 140 | 2.62 | -22.7653 | 4.03 | -21.3543 |
| 141 | -117.98 | -3.1869 | -114.22 | 0.5801 |
| 142 | -106.33 | -20.0629 | -104.51 | -18.2389 |
| 143 | -185.16 | 7.2566 | -183.04 | 9.3766 |
| 144 | 168.10 | -10.9639 | 173.00 | -6.0569 |
| 145 | -156.97 | 16.9169 | -156.10 | 17.7939 |
| 146 | -54.91 | 0.0956 | -48.87 | 6.1346 |
| 147 | -70.95 | -2.8900 | -69.67 | -1.6120 |
| 148 | -265.23 | -5.4596 | -265.38 | -5.6046 |
| 149 | -114.26 | 2.7347 | -111.06 | 5.9317 |
| 150 | -118.02 | 1.3488 | -115.19 | 4.1728 |
| 151 | -210.20 | 15.0121 | -209.58 | 15.6241 |
| 152 | 39.13 | -20.0541 | 41.61 | -17.5791 |
| 153 | 260.17 | -41.4790 | 264.32 | -37.3340 |
| 154 | -301.05 | 11.6051 | -301.66 | 10.9951 |
| 155 | -68.89 | 3.3458 | -60.13 | 12.1028 |
| 156 | -88.12 | -10.3338 | -86.89 | -9.1038 |
| 157 | -227.47 | 13.2087 | -227.61 | 13.0737 |
| 158 | -177.40 | -13.2763 | -176.65 | -12.5233 |
| 159 | 160.82 | -19.5737 | 166.57 | -13.8177 |
| 160 | 118.48 | -9.3437 | 123.34 | -4.4827 |
| 161 | -78.28 | 1.0727 | -74.47 | 4.8887 |
| 162 | -64.84 | -0.5874 | -65.00 | -0.7534 |
| 163 | -51.19 | -8.7095 | -49.03 | -6.5475 |
| 164 | 39.39 | -12.8935 | 42.07 | -10.2145 |
| 165 | -135.37 | 1.2580 | -131.79 | 4.8390 |
| MD | -4.54 | -0.53 | ||
| MAD | 9.99 | 10.02 | ||
| RMSD | 13.74 | 12.90 | ||
| max | 30.05 | 29.32 | ||
| min | -41.48 | -37.33 | ||