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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 603.77 | -3.2531 | 603.81 | -3.2149 |
| 2 | 416.44 | 5.4705 | 416.44 | 5.4742 |
| 3 | 479.24 | 8.2651 | 479.24 | 8.2673 |
| 4 | 711.03 | -2.0484 | 711.06 | -2.0163 |
| 5 | 342.50 | -1.2542 | 342.50 | -1.2535 |
| 6 | 495.40 | -6.6426 | 495.42 | -6.6248 |
| 7 | 482.72 | 0.4442 | 482.74 | 0.4579 |
| 8 | 474.41 | -0.2221 | 474.42 | -0.2143 |
| 9 | 580.97 | -1.3313 | 580.98 | -1.3153 |
| 10 | 258.81 | 0.0346 | 258.81 | 0.0350 |
| 11 | 223.16 | -1.7047 | 223.16 | -1.7046 |
| 12 | 292.45 | -4.0823 | 292.45 | -4.0795 |
| 13 | 437.21 | -1.0690 | 437.22 | -1.0616 |
| 14 | 120.48 | -14.2372 | 120.48 | -14.2362 |
| 15 | 132.01 | -20.3625 | 132.02 | -20.3546 |
| 16 | 431.99 | 1.0178 | 432.00 | 1.0327 |
| 17 | 524.08 | -11.8060 | 524.18 | -11.7057 |
| 18 | 307.79 | 17.2057 | 307.79 | 17.2060 |
| 19 | 252.05 | -8.5652 | 252.06 | -8.5643 |
| 20 | 335.22 | -11.7167 | 335.23 | -11.7139 |
| 21 | 335.04 | -0.7060 | 335.04 | -0.7052 |
| 22 | 281.69 | 0.9095 | 281.69 | 0.9106 |
| 23 | 203.64 | -5.1361 | 203.65 | -5.1349 |
| 24 | 167.11 | -1.2548 | 167.11 | -1.2532 |
| 25 | 228.72 | -5.6318 | 228.72 | -5.6281 |
| 26 | 228.00 | 2.7285 | 228.00 | 2.7343 |
| 27 | 174.76 | -2.5959 | 174.76 | -2.5951 |
| 28 | 311.14 | -1.5087 | 311.16 | -1.4920 |
| 29 | 282.64 | -2.8144 | 282.64 | -2.8127 |
| 30 | 121.09 | -7.0299 | 121.09 | -7.0288 |
| 31 | 119.16 | -7.2331 | 119.16 | -7.2309 |
| 32 | 99.15 | -2.3138 | 99.15 | -2.3129 |
| 33 | 106.31 | -3.1752 | 106.31 | -3.1752 |
| 34 | 105.91 | -1.2988 | 105.91 | -1.2988 |
| 35 | 140.21 | -1.4327 | 140.21 | -1.4327 |
| 36 | 230.38 | -2.5864 | 230.38 | -2.5864 |
| 37 | 82.48 | -1.7397 | 82.48 | -1.7397 |
| 38 | 188.66 | -2.0785 | 188.66 | -2.0783 |
| 39 | 306.70 | -1.1668 | 306.70 | -1.1664 |
| 40 | 418.50 | -1.9239 | 418.50 | -1.9233 |
| 41 | 260.26 | -5.9037 | 260.26 | -5.9032 |
| 42 | 402.64 | -2.8811 | 402.65 | -2.8702 |
| 43 | 296.33 | -1.6877 | 296.33 | -1.6875 |
| 44 | 111.48 | -35.5403 | 111.48 | -35.5403 |
| 45 | 224.90 | -3.5767 | 224.90 | -3.5767 |
| 46 | 256.69 | -3.0410 | 256.69 | -3.0410 |
| 47 | 172.39 | -8.9636 | 172.39 | -8.9636 |
| 48 | 149.66 | -3.0880 | 149.66 | -3.0880 |
| 49 | 119.26 | -1.5603 | 119.26 | -1.5603 |
| 50 | 49.45 | -3.6259 | 49.45 | -3.6259 |
| 51 | 29.81 | -9.2295 | 29.81 | -9.2295 |
| 52 | 241.77 | -0.4969 | 241.77 | -0.4959 |
| 53 | 88.32 | 0.5937 | 88.32 | 0.5937 |
| 54 | 183.01 | -0.9017 | 183.01 | -0.9015 |
| 55 | 106.10 | -1.3996 | 106.10 | -1.3996 |
| 56 | 127.05 | 0.5759 | 127.05 | 0.5759 |
| 57 | 63.94 | -1.5072 | 63.94 | -1.5072 |
| 58 | 62.15 | -0.6490 | 62.15 | -0.6490 |
| 59 | 122.73 | 5.1388 | 122.73 | 5.1388 |
| 60 | 108.46 | 4.2121 | 108.46 | 4.2121 |
| 61 | 58.94 | -0.8126 | 58.94 | -0.8126 |
| 62 | 2.26 | -0.4139 | 2.26 | -0.4130 |
| 63 | 57.44 | -10.0167 | 57.44 | -10.0167 |
| 64 | 83.25 | -1.7383 | 83.25 | -1.7383 |
| 65 | 281.39 | 0.1009 | 281.39 | 0.1019 |
| 66 | 82.23 | -23.0068 | 82.23 | -23.0068 |
| 67 | 184.53 | 2.0138 | 184.53 | 2.0138 |
| 68 | 83.00 | -0.1016 | 83.00 | -0.1016 |
| 69 | 181.30 | -1.2904 | 181.30 | -1.2903 |
| 70 | 309.89 | -3.5280 | 309.89 | -3.5275 |
| 71 | 152.24 | -6.4124 | 152.24 | -6.4120 |
| 72 | 72.01 | -1.5610 | 72.01 | -1.5610 |
| 73 | 205.35 | -7.8239 | 205.36 | -7.8146 |
| 74 | 166.76 | 2.9777 | 166.76 | 2.9777 |
| 75 | 124.61 | 1.9916 | 124.61 | 1.9916 |
| 76 | 72.84 | -1.0828 | 72.84 | -1.0828 |
| 77 | 316.62 | -8.3312 | 316.63 | -8.3245 |
| 78 | 192.11 | -0.9375 | 192.11 | -0.9375 |
| 79 | 146.43 | 3.7196 | 146.43 | 3.7196 |
| 80 | 169.18 | -3.0358 | 169.18 | -3.0358 |
| 81 | 104.18 | -1.6443 | 104.18 | -1.6443 |
| 82 | 133.98 | 1.2633 | 133.98 | 1.2633 |
| 83 | 314.12 | 5.0195 | 314.12 | 5.0231 |
| 84 | 358.64 | -1.2909 | 358.64 | -1.2903 |
| 85 | 444.61 | -1.4705 | 444.62 | -1.4594 |
| 86 | 562.27 | -1.8314 | 562.29 | -1.8141 |
| 87 | 437.11 | -2.3257 | 437.12 | -2.3201 |
| 88 | 276.76 | -2.6640 | 276.76 | -2.6634 |
| 89 | 371.37 | -3.2871 | 371.37 | -3.2858 |
| 90 | 386.89 | -3.2546 | 386.89 | -3.2540 |
| 91 | 199.04 | -6.8486 | 199.04 | -6.8483 |
| 92 | 221.02 | -6.8569 | 221.02 | -6.8565 |
| 93 | 264.66 | -6.1920 | 264.66 | -6.1913 |
| 94 | 123.25 | -24.1846 | 123.25 | -24.1842 |
| 95 | 172.27 | -3.2574 | 172.27 | -3.2571 |
| 96 | 263.55 | -5.5400 | 263.55 | -5.5384 |
| 97 | 84.64 | -9.1385 | 84.64 | -9.1378 |
| 98 | 164.13 | -2.0972 | 164.13 | -2.0968 |
| 99 | 168.11 | 2.9798 | 168.11 | 2.9808 |
| MD | -3.12 | -3.12 | ||
| MAD | 4.47 | 4.47 | ||
| RMSD | 7.13 | 7.13 | ||