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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 124.41 | -4.5746 | 125.21 | -3.7692 |
| 2 | 26.79 | 16.5913 | 28.19 | 17.9930 |
| 3 | -57.82 | 6.7013 | -56.03 | 8.4930 |
| 4 | 68.26 | 4.0443 | 71.38 | 7.1633 |
| 5 | 110.24 | 6.8990 | 111.87 | 8.5255 |
| 6 | 100.56 | 5.6980 | 102.05 | 7.1851 |
| 7 | -82.94 | 0.8565 | -82.60 | 1.1930 |
| 8 | -93.30 | -5.4381 | -93.02 | -5.1635 |
| 9 | 113.74 | 11.8886 | 116.35 | 14.4963 |
| 10 | 63.78 | -9.6535 | 64.77 | -8.6574 |
| 11 | -63.19 | 6.7340 | -61.99 | 7.9385 |
| 12 | 9.53 | 3.2420 | 9.84 | 3.5497 |
| 13 | -0.33 | 7.3953 | 1.28 | 9.0098 |
| 14 | 211.51 | -1.3280 | 212.63 | -0.2119 |
| 15 | 165.60 | -2.1895 | 167.91 | 0.1202 |
| 16 | 72.96 | 2.3062 | 73.20 | 2.5494 |
| 17 | 91.46 | -2.3359 | 93.35 | -0.4409 |
| 18 | -1.17 | 0.9695 | -0.64 | 1.4972 |
| 19 | 92.17 | 12.3564 | 93.98 | 14.1723 |
| 20 | 322.24 | 7.1134 | 323.53 | 8.4016 |
| 21 | 141.49 | -3.8954 | 143.86 | -1.5221 |
| 22 | 88.54 | 6.5138 | 90.28 | 8.2576 |
| 23 | 32.13 | -1.2763 | 32.51 | -0.8953 |
| 24 | 175.04 | 8.4224 | 177.57 | 10.9477 |
| 25 | -26.43 | 8.3728 | -24.72 | 10.0734 |
| 26 | -49.34 | 4.5818 | -48.37 | 5.5547 |
| 27 | -69.67 | -5.4120 | -69.49 | -5.2285 |
| 28 | 238.15 | 9.8572 | 239.94 | 11.6468 |
| 29 | 138.30 | -3.2209 | 141.80 | 0.2813 |
| 30 | 6.84 | 12.0797 | 8.04 | 13.2790 |
| 31 | 203.93 | 4.5728 | 205.38 | 6.0232 |
| 32 | 331.31 | -15.4554 | 333.57 | -13.1923 |
| 33 | 251.49 | 4.6520 | 253.24 | 6.4011 |
| 34 | -2.41 | 7.3084 | -1.17 | 8.5420 |
| 35 | -9.97 | -5.0506 | -9.04 | -4.1255 |
| 36 | -40.15 | -5.7160 | -38.84 | -4.4062 |
| 37 | -214.08 | -14.7151 | -210.50 | -11.1358 |
| 38 | 49.43 | 7.7719 | 51.35 | 9.6990 |
| 39 | 33.07 | 7.5477 | 35.86 | 10.3383 |
| 40 | 153.21 | 8.2333 | 157.33 | 12.3555 |
| 41 | 287.55 | 14.4181 | 290.04 | 16.9011 |
| 42 | 322.35 | 6.2704 | 323.76 | 7.6741 |
| 43 | 22.50 | -9.3465 | 25.69 | -6.1617 |
| 44 | 4.21 | 0.4546 | 4.70 | 0.9455 |
| 45 | 66.95 | 1.4063 | 67.33 | 1.7838 |
| 46 | 38.46 | 1.8400 | 39.25 | 2.6276 |
| 47 | 59.32 | 9.7996 | 60.19 | 10.6732 |
| 48 | 86.07 | -10.2585 | 88.24 | -8.0901 |
| 49 | 94.95 | 1.4486 | 98.19 | 4.6916 |
| 50 | 62.68 | 0.0537 | 64.58 | 1.9601 |
| 51 | 92.42 | 4.1235 | 93.48 | 5.1882 |
| 52 | -15.03 | -2.3325 | -13.60 | -0.9061 |
| 53 | 42.10 | -5.8813 | 43.19 | -4.7946 |
| 54 | 25.07 | 8.1181 | 28.38 | 11.4279 |
| 55 | 427.33 | -6.3334 | 431.39 | -2.2749 |
| 56 | 245.91 | -2.5447 | 247.10 | -1.3550 |
| 57 | 66.79 | 1.4898 | 67.08 | 1.7861 |
| 58 | 19.27 | 6.0446 | 19.86 | 6.6341 |
| 59 | 49.12 | -0.6943 | 50.45 | 0.6388 |
| 60 | 298.98 | 16.8625 | 301.10 | 18.9770 |
| 61 | 95.88 | -1.0577 | 98.47 | 1.5260 |
| 62 | 2.06 | -0.1514 | 2.84 | 0.6268 |
| 63 | 327.16 | -3.9367 | 331.06 | -0.0427 |
| 64 | -45.56 | -0.2068 | -45.14 | 0.2132 |
| 65 | 174.41 | -10.9439 | 178.02 | -7.3335 |
| 66 | 17.18 | 9.3042 | 18.61 | 10.7319 |
| 67 | 139.93 | 6.2111 | 141.03 | 7.3173 |
| 68 | 112.75 | 9.0059 | 113.56 | 9.8112 |
| 69 | 213.44 | 12.1911 | 214.91 | 13.6613 |
| 70 | 66.86 | 4.2676 | 69.34 | 6.7420 |
| 71 | 85.51 | -9.8008 | 87.05 | -8.2659 |
| 72 | 130.69 | -18.2497 | 131.43 | -17.5034 |
| 73 | -37.18 | 0.3195 | -36.26 | 1.2471 |
| 74 | 15.64 | -1.7505 | 16.50 | -0.8870 |
| 75 | 39.60 | 7.0470 | 41.28 | 8.7198 |
| 76 | 67.50 | 2.0058 | 67.77 | 2.2754 |
| 77 | 108.34 | 16.7016 | 110.15 | 18.5095 |
| 78 | 219.81 | -5.4250 | 221.77 | -3.4658 |
| 79 | 142.74 | 3.2046 | 143.97 | 4.4353 |
| 80 | 37.11 | -0.1096 | 38.20 | 0.9840 |
| 81 | 92.58 | 5.7574 | 93.41 | 6.5873 |
| 82 | -120.74 | -0.2994 | -119.65 | 0.7913 |
| 83 | -177.24 | -8.1888 | -175.94 | -6.8960 |
| 84 | -19.11 | -0.7711 | -18.61 | -0.2635 |
| 85 | -137.95 | -20.2306 | -137.48 | -19.7591 |
| 86 | 9.57 | 3.2073 | 9.89 | 3.5309 |
| 87 | -61.78 | -7.3217 | -60.56 | -6.0993 |
| 88 | -403.41 | -8.5198 | -401.37 | -6.4833 |
| 89 | -198.56 | 1.6152 | -197.23 | 2.9531 |
| 90 | -107.08 | 1.9221 | -106.68 | 2.3172 |
| 91 | 26.07 | -11.5951 | 27.63 | -10.0287 |
| 92 | -10.06 | -2.2195 | -8.10 | -0.2605 |
| 93 | 29.88 | 12.4724 | 31.14 | 13.7364 |
| 94 | 38.68 | -5.9445 | 40.20 | -4.4219 |
| 95 | -354.27 | -12.4581 | -351.04 | -9.2288 |
| 96 | -81.67 | 6.0791 | -80.44 | 7.3093 |
| 97 | -135.75 | -4.2859 | -133.85 | -2.3847 |
| 98 | 175.72 | -5.8870 | 177.40 | -4.2067 |
| 99 | 64.23 | -3.6343 | 65.47 | -2.3950 |
| 100 | -99.97 | -1.1184 | -99.65 | -0.7971 |
| 101 | 18.07 | -2.3797 | 19.16 | -1.2918 |
| 102 | -12.07 | -1.5400 | -9.23 | 1.3032 |
| 103 | -168.84 | 2.8539 | -167.51 | 4.1875 |
| 104 | -219.27 | -11.3736 | -218.64 | -10.7348 |
| 105 | -104.30 | 2.9870 | -103.08 | 4.2028 |
| 106 | -98.78 | 2.1392 | -97.30 | 3.6134 |
| 107 | -103.12 | 21.6791 | -101.88 | 22.9141 |
| 108 | -117.71 | 8.2455 | -115.64 | 10.3191 |
| 109 | 0.38 | 8.8591 | 0.98 | 9.4522 |
| 110 | -194.36 | -7.3465 | -193.00 | -5.9907 |
| 111 | -361.01 | 1.3401 | -359.91 | 2.4422 |
| 112 | -376.20 | -16.3599 | -374.25 | -14.4093 |
| 113 | 29.54 | -15.9311 | 32.11 | -13.3604 |
| 114 | -141.29 | 5.6140 | -139.24 | 7.6579 |
| 115 | -70.23 | -2.2840 | -69.15 | -1.2047 |
| 116 | 278.91 | 3.7542 | 280.91 | 5.7567 |
| 117 | -26.15 | -0.6969 | -25.17 | 0.2836 |
| 118 | 38.70 | -13.8715 | 39.47 | -13.0925 |
| 119 | 249.25 | 7.8775 | 250.56 | 9.1917 |
| 120 | 46.93 | 1.7556 | 48.09 | 2.9157 |
| 121 | -65.56 | -6.1097 | -65.05 | -5.5989 |
| 122 | 180.10 | -12.7603 | 181.72 | -11.1450 |
| 123 | -114.96 | 10.6070 | -113.34 | 12.2259 |
| 124 | -318.40 | -7.0188 | -317.56 | -6.1721 |
| 125 | 48.75 | -13.8699 | 51.63 | -10.9902 |
| 126 | 56.82 | -3.2274 | 58.37 | -1.6774 |
| 127 | -69.47 | -5.3665 | -69.32 | -5.2249 |
| 128 | -69.52 | -7.3378 | -65.68 | -3.5013 |
| 129 | -604.87 | -34.2535 | -603.35 | -32.7310 |
| 130 | -197.44 | -5.3327 | -196.06 | -3.9568 |
| 131 | -97.86 | -1.8630 | -96.55 | -0.5504 |
| 132 | -36.56 | 1.3517 | -35.45 | 2.4570 |
| 133 | 122.75 | 15.0981 | 124.57 | 16.9177 |
| 134 | -80.29 | 1.6501 | -80.01 | 1.9279 |
| 135 | 57.12 | 17.6097 | 59.19 | 19.6831 |
| 136 | 42.91 | -6.2693 | 44.27 | -4.9041 |
| 137 | -7.68 | -1.3325 | -7.42 | -1.0663 |
| 138 | 47.54 | 0.0678 | 48.79 | 1.3177 |
| 139 | -272.05 | -5.3504 | -270.31 | -3.6183 |
| 140 | 14.39 | -11.0015 | 15.61 | -9.7823 |
| 141 | -117.77 | -2.9680 | -116.32 | -1.5189 |
| 142 | -103.81 | -17.5456 | -101.63 | -15.3596 |
| 143 | -191.14 | 1.2789 | -189.85 | 2.5658 |
| 144 | 184.34 | 5.2779 | 186.49 | 7.4305 |
| 145 | -161.19 | 12.7036 | -159.96 | 13.9259 |
| 146 | -62.04 | -7.0379 | -61.03 | -6.0231 |
| 147 | -68.34 | -0.2880 | -67.44 | 0.6206 |
| 148 | -276.19 | -16.4135 | -275.12 | -15.3450 |
| 149 | -115.76 | 1.2382 | -114.11 | 2.8881 |
| 150 | -121.02 | -1.6562 | -119.70 | -0.3377 |
| 151 | -226.45 | -1.2430 | -225.63 | -0.4239 |
| 152 | 54.65 | -4.5371 | 56.08 | -3.1035 |
| 153 | 291.26 | -10.3925 | 294.41 | -7.2463 |
| 154 | -324.65 | -11.9906 | -323.85 | -11.1937 |
| 155 | -78.70 | -6.4689 | -77.71 | -5.4766 |
| 156 | -78.15 | -0.3562 | -77.15 | 0.6394 |
| 157 | -246.66 | -5.9802 | -246.14 | -5.4636 |
| 158 | -183.70 | -19.5756 | -182.62 | -18.4942 |
| 159 | 181.93 | 1.5359 | 185.63 | 5.2421 |
| 160 | 136.07 | 8.2477 | 138.73 | 10.9088 |
| 161 | -66.30 | 13.0538 | -64.02 | 15.3351 |
| 162 | -69.64 | -5.3964 | -69.54 | -5.2882 |
| 163 | -48.72 | -6.2324 | -46.62 | -4.1395 |
| 164 | 50.78 | -1.5021 | 52.50 | 0.2114 |
| 165 | -155.36 | -18.7327 | -153.74 | -17.1067 |
| MD | -0.48 | 1.03 | ||
| MAD | 6.70 | 6.73 | ||
| RMSD | 8.67 | 8.76 | ||