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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 121.41 | -7.5687 | 122.13 | -6.8499 |
| 2 | 12.43 | 2.2281 | 13.51 | 3.3072 |
| 3 | -56.87 | 7.6476 | -55.74 | 8.7799 |
| 4 | 48.37 | -15.8497 | 50.34 | -13.8726 |
| 5 | 106.52 | 3.1806 | 107.87 | 4.5311 |
| 6 | 80.39 | -14.4738 | 81.44 | -13.4234 |
| 7 | -79.70 | 4.0897 | -79.19 | 4.5974 |
| 8 | -89.66 | -1.8037 | -89.39 | -1.5275 |
| 9 | 100.46 | -1.3920 | 102.11 | 0.2583 |
| 10 | 58.67 | -14.7648 | 59.36 | -14.0670 |
| 11 | -75.30 | -5.3781 | -74.36 | -4.4304 |
| 12 | 5.41 | -0.8824 | 5.68 | -0.6092 |
| 13 | -3.25 | 4.4768 | -1.99 | 5.7339 |
| 14 | 203.51 | -9.3321 | 204.31 | -8.5307 |
| 15 | 155.85 | -11.9302 | 157.49 | -10.2927 |
| 16 | 65.82 | -4.8329 | 66.06 | -4.5969 |
| 17 | 87.59 | -6.2080 | 89.24 | -4.5577 |
| 18 | -3.61 | -1.4730 | -3.16 | -1.0189 |
| 19 | 72.43 | -7.3769 | 73.68 | -6.1264 |
| 20 | 313.86 | -1.2655 | 314.82 | -0.3090 |
| 21 | 151.70 | 6.3134 | 153.27 | 7.8835 |
| 22 | 75.38 | -6.6485 | 76.67 | -5.3577 |
| 23 | 29.88 | -3.5266 | 30.21 | -3.1994 |
| 24 | 155.51 | -11.1106 | 157.10 | -9.5239 |
| 25 | -31.93 | 2.8729 | -30.68 | 4.1184 |
| 26 | -53.81 | 0.1181 | -53.12 | 0.8036 |
| 27 | -65.91 | -1.6555 | -65.70 | -1.4394 |
| 28 | 233.00 | 4.7026 | 234.30 | 6.0017 |
| 29 | 138.60 | -2.9205 | 140.86 | -0.6570 |
| 30 | -5.09 | 0.1455 | -4.14 | 1.0959 |
| 31 | 207.86 | 8.5014 | 209.02 | 9.6662 |
| 32 | 325.58 | -21.1843 | 326.99 | -19.7743 |
| 33 | 253.68 | 6.8445 | 255.12 | 8.2782 |
| 34 | 7.51 | 17.2305 | 8.47 | 18.1882 |
| 35 | -13.53 | -8.6172 | -12.89 | -7.9737 |
| 36 | -39.92 | -5.4931 | -39.00 | -4.5739 |
| 37 | -200.75 | -1.3931 | -198.44 | 0.9160 |
| 38 | 35.89 | -5.7644 | 37.21 | -4.4469 |
| 39 | 24.79 | -0.7337 | 26.67 | 1.1433 |
| 40 | 134.22 | -10.7590 | 136.91 | -8.0683 |
| 41 | 287.68 | 14.5464 | 289.20 | 16.0683 |
| 42 | 314.46 | -1.6253 | 315.45 | -0.6360 |
| 43 | 21.31 | -10.5377 | 23.44 | -8.4121 |
| 44 | 3.42 | -0.3310 | 3.81 | 0.0616 |
| 45 | 57.04 | -8.5088 | 57.33 | -8.2126 |
| 46 | 31.24 | -5.3836 | 31.72 | -4.9009 |
| 47 | 51.35 | 1.8319 | 52.13 | 2.6142 |
| 48 | 91.32 | -5.0063 | 92.84 | -3.4874 |
| 49 | 82.48 | -11.0192 | 84.51 | -8.9968 |
| 50 | 58.51 | -4.1147 | 59.92 | -2.6991 |
| 51 | 93.84 | 5.5424 | 94.83 | 6.5328 |
| 52 | -9.88 | 2.8128 | -8.83 | 3.8652 |
| 53 | 45.38 | -2.6037 | 46.23 | -1.7493 |
| 54 | 7.96 | -8.9906 | 10.21 | -6.7374 |
| 55 | 426.47 | -7.1981 | 429.28 | -4.3827 |
| 56 | 255.32 | 6.8678 | 256.42 | 7.9639 |
| 57 | 56.73 | -8.5685 | 56.93 | -8.3707 |
| 58 | 15.96 | 2.7362 | 16.37 | 3.1523 |
| 59 | 51.47 | 1.6584 | 52.80 | 2.9867 |
| 60 | 284.37 | 2.2443 | 285.72 | 3.6018 |
| 61 | 86.84 | -10.0985 | 88.70 | -8.2372 |
| 62 | 3.17 | 0.9614 | 3.81 | 1.6058 |
| 63 | 325.84 | -5.2622 | 328.68 | -2.4141 |
| 64 | -44.85 | 0.5111 | -44.44 | 0.9185 |
| 65 | 175.98 | -9.3829 | 178.43 | -6.9323 |
| 66 | 10.64 | 2.7661 | 11.61 | 3.7356 |
| 67 | 125.82 | -7.8941 | 126.60 | -7.1126 |
| 68 | 101.92 | -1.8248 | 102.65 | -1.1020 |
| 69 | 213.32 | 12.0677 | 214.55 | 13.3050 |
| 70 | 64.47 | 1.8796 | 66.10 | 3.5081 |
| 71 | 90.39 | -4.9260 | 91.44 | -3.8792 |
| 72 | 131.91 | -17.0292 | 132.57 | -16.3687 |
| 73 | -42.12 | -4.6174 | -41.51 | -4.0040 |
| 74 | 14.36 | -3.0271 | 14.93 | -2.4570 |
| 75 | 44.96 | 12.4023 | 46.29 | 13.7299 |
| 76 | 60.37 | -5.1240 | 60.61 | -4.8900 |
| 77 | 111.89 | 20.2477 | 113.18 | 21.5394 |
| 78 | 209.96 | -15.2744 | 211.42 | -13.8167 |
| 79 | 150.21 | 10.6730 | 151.40 | 11.8669 |
| 80 | 29.10 | -8.1187 | 29.79 | -7.4277 |
| 81 | 83.99 | -2.8330 | 84.73 | -2.0911 |
| 82 | -121.44 | -1.0001 | -120.67 | -0.2324 |
| 83 | -149.80 | 19.2486 | -148.89 | 20.1564 |
| 84 | -19.56 | -1.2187 | -19.23 | -0.8882 |
| 85 | -124.93 | -7.2116 | -124.28 | -6.5679 |
| 86 | 5.59 | -0.7687 | 5.88 | -0.4805 |
| 87 | -62.41 | -7.9512 | -61.64 | -7.1799 |
| 88 | -382.33 | 12.5511 | -381.05 | 13.8343 |
| 89 | -187.62 | 12.5569 | -186.74 | 13.4362 |
| 90 | -108.54 | 0.4580 | -107.93 | 1.0668 |
| 91 | 18.69 | -18.9683 | 19.82 | -17.8390 |
| 92 | -9.19 | -1.3445 | -7.96 | -0.1202 |
| 93 | 18.82 | 1.4117 | 19.69 | 2.2896 |
| 94 | 34.52 | -10.1026 | 35.70 | -8.9224 |
| 95 | -333.98 | 7.8351 | -331.97 | 9.8458 |
| 96 | -82.63 | 5.1176 | -81.82 | 5.9274 |
| 97 | -135.25 | -3.7842 | -134.00 | -2.5404 |
| 98 | 167.44 | -14.1647 | 168.83 | -12.7749 |
| 99 | 61.81 | -6.0610 | 62.72 | -5.1494 |
| 100 | -99.98 | -1.1226 | -99.70 | -0.8485 |
| 101 | 14.48 | -5.9717 | 15.52 | -4.9297 |
| 102 | -14.29 | -3.7597 | -12.50 | -1.9688 |
| 103 | -166.86 | 4.8322 | -165.93 | 5.7622 |
| 104 | -216.48 | -8.5795 | -215.98 | -8.0769 |
| 105 | -108.92 | -1.6307 | -108.07 | -0.7874 |
| 106 | -97.15 | 3.7663 | -96.04 | 4.8748 |
| 107 | -110.42 | 14.3737 | -109.58 | 15.2161 |
| 108 | -130.93 | -4.9741 | -129.66 | -3.6998 |
| 109 | -3.88 | 4.5965 | -3.42 | 5.0563 |
| 110 | -182.90 | 4.1109 | -182.01 | 5.0014 |
| 111 | -341.48 | 20.8731 | -340.66 | 21.6928 |
| 112 | -370.84 | -11.0025 | -369.61 | -9.7714 |
| 113 | 41.56 | -3.9039 | 43.31 | -2.1614 |
| 114 | -137.72 | 9.1771 | -136.29 | 10.6114 |
| 115 | -63.94 | 4.0062 | -63.07 | 4.8754 |
| 116 | 265.95 | -9.2084 | 267.44 | -7.7141 |
| 117 | -20.95 | 4.5044 | -20.16 | 5.2941 |
| 118 | 38.96 | -13.6022 | 39.57 | -13.0008 |
| 119 | 244.54 | 3.1690 | 245.53 | 4.1666 |
| 120 | 40.38 | -4.7921 | 41.39 | -3.7827 |
| 121 | -65.21 | -5.7605 | -64.84 | -5.3882 |
| 122 | 179.05 | -13.8198 | 180.17 | -12.6978 |
| 123 | -125.85 | -0.2774 | -124.79 | 0.7831 |
| 124 | -295.56 | 15.8293 | -294.77 | 16.6164 |
| 125 | 51.55 | -11.0752 | 53.46 | -9.1642 |
| 126 | 51.51 | -8.5391 | 52.55 | -7.5013 |
| 127 | -65.61 | -1.5070 | -65.41 | -1.3135 |
| 128 | -72.13 | -9.9451 | -69.64 | -7.4640 |
| 129 | -562.83 | 7.7908 | -561.66 | 8.9518 |
| 130 | -184.89 | 7.2153 | -184.01 | 8.1006 |
| 131 | -108.65 | -12.6479 | -107.73 | -11.7330 |
| 132 | -25.58 | 12.3259 | -24.74 | 13.1730 |
| 133 | 114.69 | 7.0379 | 115.93 | 8.2791 |
| 134 | -78.52 | 3.4165 | -78.25 | 3.6857 |
| 135 | 38.39 | -1.1208 | 39.93 | 0.4238 |
| 136 | 45.93 | -3.2450 | 46.99 | -2.1849 |
| 137 | -8.42 | -2.0711 | -8.18 | -1.8295 |
| 138 | 44.01 | -3.4562 | 44.91 | -2.5635 |
| 139 | -267.29 | -0.5929 | -266.13 | 0.5646 |
| 140 | 12.73 | -12.6598 | 13.75 | -11.6427 |
| 141 | -122.84 | -8.0399 | -121.85 | -7.0566 |
| 142 | -100.58 | -14.3134 | -98.97 | -12.6991 |
| 143 | -190.35 | 2.0621 | -189.50 | 2.9191 |
| 144 | 177.26 | -1.7962 | 178.88 | -0.1773 |
| 145 | -137.48 | 36.4092 | -136.68 | 37.2131 |
| 146 | -63.33 | -8.3202 | -62.69 | -7.6865 |
| 147 | -57.61 | 10.4460 | -56.79 | 11.2644 |
| 148 | -261.95 | -2.1790 | -261.20 | -1.4250 |
| 149 | -117.39 | -0.3973 | -116.28 | 0.7181 |
| 150 | -122.44 | -3.0705 | -121.60 | -2.2326 |
| 151 | -210.54 | 14.6682 | -209.79 | 15.4227 |
| 152 | 51.74 | -7.4435 | 52.82 | -6.3648 |
| 153 | 291.82 | -9.8344 | 293.96 | -7.6950 |
| 154 | -296.25 | 16.4088 | -295.61 | 17.0481 |
| 155 | -77.89 | -5.6574 | -77.28 | -5.0437 |
| 156 | -72.00 | 5.7876 | -71.13 | 6.6598 |
| 157 | -229.94 | 10.7458 | -229.59 | 11.0900 |
| 158 | -172.95 | -8.8313 | -172.17 | -8.0456 |
| 159 | 168.90 | -11.4920 | 171.37 | -9.0240 |
| 160 | 129.86 | 2.0416 | 131.67 | 3.8472 |
| 161 | -66.40 | 12.9512 | -64.69 | 14.6649 |
| 162 | -66.04 | -1.7963 | -65.85 | -1.6064 |
| 163 | -47.70 | -5.2208 | -46.34 | -3.8606 |
| 164 | 52.45 | 0.1625 | 53.75 | 1.4645 |
| 165 | -149.77 | -13.1364 | -148.67 | -12.0450 |
| MD | -1.32 | -0.23 | ||
| MAD | 6.96 | 6.71 | ||
| RMSD | 8.88 | 8.70 | ||