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 | 612.19 | 5.1694 | 612.89 | 5.8686 |
| 2 | 407.06 | -3.9115 | 407.42 | -3.5451 |
| 3 | 464.87 | -6.0979 | 465.13 | -5.8420 |
| 4 | 711.88 | -1.2023 | 712.51 | -0.5734 |
| 5 | 339.73 | -4.0199 | 339.80 | -3.9483 |
| 6 | 486.83 | -15.2122 | 487.06 | -14.9779 |
| 7 | 479.88 | -2.3969 | 480.17 | -2.1070 |
| 8 | 472.46 | -2.1696 | 472.75 | -1.8838 |
| 9 | 578.10 | -4.1974 | 578.56 | -3.7407 |
| 10 | 252.80 | -5.9804 | 252.84 | -5.9363 |
| 11 | 217.40 | -7.4590 | 217.42 | -7.4429 |
| 12 | 286.17 | -10.3625 | 286.24 | -10.2936 |
| 13 | 431.08 | -7.1991 | 431.38 | -6.8994 |
| 14 | 115.07 | -19.6502 | 115.19 | -19.5325 |
| 15 | 122.10 | -30.2677 | 122.34 | -30.0313 |
| 16 | 412.69 | -18.2849 | 412.97 | -18.0046 |
| 17 | 534.28 | -1.6114 | 535.32 | -0.5692 |
| 18 | 300.38 | 9.7978 | 300.41 | 9.8346 |
| 19 | 245.11 | -15.5124 | 245.21 | -15.4067 |
| 20 | 327.95 | -18.9858 | 328.27 | -18.6709 |
| 21 | 331.01 | -4.7417 | 331.12 | -4.6344 |
| 22 | 278.81 | -1.9659 | 278.99 | -1.7930 |
| 23 | 197.93 | -10.8468 | 198.09 | -10.6914 |
| 24 | 162.72 | -5.6356 | 162.97 | -5.3873 |
| 25 | 223.34 | -11.0124 | 223.93 | -10.4224 |
| 26 | 227.10 | 1.8350 | 227.46 | 2.1910 |
| 27 | 174.73 | -2.6314 | 174.86 | -2.4965 |
| 28 | 310.24 | -2.4072 | 311.32 | -1.3262 |
| 29 | 278.43 | -7.0183 | 278.65 | -6.8018 |
| 30 | 115.72 | -12.4000 | 115.84 | -12.2833 |
| 31 | 114.33 | -12.0577 | 114.58 | -11.8121 |
| 32 | 93.01 | -8.4544 | 93.14 | -8.3191 |
| 33 | 106.35 | -3.1415 | 106.35 | -3.1415 |
| 34 | 103.90 | -3.3071 | 103.90 | -3.3069 |
| 35 | 136.80 | -4.8421 | 136.80 | -4.8419 |
| 36 | 226.31 | -6.6576 | 226.32 | -6.6546 |
| 37 | 81.69 | -2.5304 | 81.69 | -2.5302 |
| 38 | 190.48 | -0.2620 | 190.50 | -0.2397 |
| 39 | 306.63 | -1.2443 | 306.67 | -1.2019 |
| 40 | 419.10 | -1.3205 | 419.16 | -1.2629 |
| 41 | 259.68 | -6.4834 | 259.74 | -6.4232 |
| 42 | 400.30 | -5.2188 | 400.41 | -5.1095 |
| 43 | 293.10 | -4.9193 | 293.11 | -4.9054 |
| 44 | 109.59 | -37.4260 | 109.59 | -37.4258 |
| 45 | 216.47 | -12.0146 | 216.47 | -12.0144 |
| 46 | 251.46 | -8.2662 | 251.46 | -8.2659 |
| 47 | 167.99 | -13.3581 | 167.99 | -13.3579 |
| 48 | 144.15 | -8.6041 | 144.15 | -8.6038 |
| 49 | 114.68 | -6.1431 | 114.68 | -6.1428 |
| 50 | 45.70 | -7.3760 | 45.71 | -7.3745 |
| 51 | 27.05 | -11.9861 | 27.06 | -11.9841 |
| 52 | 242.22 | -0.0549 | 242.30 | 0.0347 |
| 53 | 87.58 | -0.1521 | 87.58 | -0.1514 |
| 54 | 182.94 | -0.9744 | 182.96 | -0.9549 |
| 55 | 106.45 | -1.0450 | 106.46 | -1.0441 |
| 56 | 122.25 | -4.2199 | 122.25 | -4.2190 |
| 57 | 61.72 | -3.7308 | 61.72 | -3.7284 |
| 58 | 58.22 | -4.5781 | 58.22 | -4.5751 |
| 59 | 112.40 | -5.1950 | 112.40 | -5.1926 |
| 60 | 105.01 | 0.7586 | 105.01 | 0.7625 |
| 61 | 57.86 | -1.8859 | 57.87 | -1.8754 |
| 62 | 2.96 | 0.2878 | 3.12 | 0.4531 |
| 63 | 64.07 | -3.3864 | 64.07 | -3.3854 |
| 64 | 82.04 | -2.9465 | 82.04 | -2.9459 |
| 65 | 281.57 | 0.2838 | 281.66 | 0.3732 |
| 66 | 76.55 | -28.6860 | 76.55 | -28.6854 |
| 67 | 178.98 | -3.5368 | 178.98 | -3.5363 |
| 68 | 81.62 | -1.4844 | 81.62 | -1.4842 |
| 69 | 178.93 | -3.6583 | 178.94 | -3.6539 |
| 70 | 304.31 | -9.1069 | 304.37 | -9.0533 |
| 71 | 147.04 | -11.6104 | 147.09 | -11.5590 |
| 72 | 71.75 | -1.8175 | 71.75 | -1.8151 |
| 73 | 210.99 | -2.1804 | 211.12 | -2.0543 |
| 74 | 158.01 | -5.7742 | 158.01 | -5.7718 |
| 75 | 121.38 | -1.2448 | 121.39 | -1.2304 |
| 76 | 72.94 | -0.9824 | 72.94 | -0.9816 |
| 77 | 323.14 | -1.8102 | 323.51 | -1.4436 |
| 78 | 181.50 | -11.5500 | 181.50 | -11.5486 |
| 79 | 138.91 | -3.8014 | 138.91 | -3.7993 |
| 80 | 165.30 | -6.9216 | 165.30 | -6.9201 |
| 81 | 101.78 | -4.0397 | 101.78 | -4.0389 |
| 82 | 130.46 | -2.2584 | 130.46 | -2.2576 |
| 83 | 301.60 | -7.4991 | 301.72 | -7.3847 |
| 84 | 356.42 | -3.5102 | 356.49 | -3.4362 |
| 85 | 444.33 | -1.7515 | 444.50 | -1.5800 |
| 86 | 561.45 | -2.6461 | 561.75 | -2.3543 |
| 87 | 433.45 | -5.9929 | 433.61 | -5.8304 |
| 88 | 273.85 | -5.5747 | 273.92 | -5.5031 |
| 89 | 368.08 | -6.5788 | 368.23 | -6.4293 |
| 90 | 381.31 | -8.8259 | 381.38 | -8.7565 |
| 91 | 193.53 | -12.3632 | 193.56 | -12.3300 |
| 92 | 214.06 | -13.8173 | 214.11 | -13.7704 |
| 93 | 256.66 | -14.1901 | 256.75 | -14.1001 |
| 94 | 114.87 | -32.5565 | 114.91 | -32.5151 |
| 95 | 167.55 | -7.9769 | 167.59 | -7.9442 |
| 96 | 256.57 | -12.5223 | 256.70 | -12.3920 |
| 97 | 76.75 | -17.0328 | 76.82 | -16.9591 |
| 98 | 159.58 | -6.6488 | 159.64 | -6.5923 |
| 99 | 166.56 | 1.4300 | 166.69 | 1.5595 |
| MD | -6.74 | -6.61 | ||
| MAD | 7.14 | 7.04 | ||
| RMSD | 9.97 | 9.90 | ||