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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 610.62 | 3.5964 | 610.98 | 3.9623 |
| 2 | 406.13 | -4.8357 | 406.32 | -4.6456 |
| 3 | 463.67 | -7.2969 | 463.81 | -7.1641 |
| 4 | 709.10 | -3.9844 | 709.42 | -3.6564 |
| 5 | 338.35 | -5.4022 | 338.38 | -5.3650 |
| 6 | 484.31 | -17.7256 | 484.44 | -17.6030 |
| 7 | 477.73 | -4.5525 | 477.88 | -4.4013 |
| 8 | 470.59 | -4.0364 | 470.74 | -3.8878 |
| 9 | 575.60 | -6.7036 | 575.83 | -6.4658 |
| 10 | 250.66 | -8.1175 | 250.69 | -8.0946 |
| 11 | 215.94 | -8.9157 | 215.95 | -8.9073 |
| 12 | 284.26 | -12.2685 | 284.30 | -12.2326 |
| 13 | 428.74 | -9.5427 | 428.89 | -9.3869 |
| 14 | 111.50 | -23.2239 | 111.56 | -23.1629 |
| 15 | 116.75 | -35.6187 | 116.87 | -35.4957 |
| 16 | 412.45 | -18.5171 | 412.60 | -18.3709 |
| 17 | 532.86 | -3.0339 | 533.41 | -2.4776 |
| 18 | 296.58 | 6.0009 | 296.60 | 6.0200 |
| 19 | 241.88 | -18.7356 | 241.94 | -18.6807 |
| 20 | 323.29 | -23.6493 | 323.45 | -23.4859 |
| 21 | 328.22 | -7.5340 | 328.27 | -7.4783 |
| 22 | 276.16 | -4.6193 | 276.25 | -4.5296 |
| 23 | 194.78 | -14.0036 | 194.86 | -13.9230 |
| 24 | 159.77 | -8.5862 | 159.90 | -8.4575 |
| 25 | 218.97 | -15.3813 | 219.27 | -15.0752 |
| 26 | 227.36 | 2.0920 | 227.55 | 2.2769 |
| 27 | 172.65 | -4.7106 | 172.72 | -4.6406 |
| 28 | 309.87 | -2.7821 | 310.43 | -2.2208 |
| 29 | 276.45 | -9.0028 | 276.56 | -8.8904 |
| 30 | 111.89 | -16.2311 | 111.95 | -16.1705 |
| 31 | 111.57 | -14.8241 | 111.69 | -14.6967 |
| 32 | 90.70 | -10.7581 | 90.77 | -10.6879 |
| 33 | 105.56 | -3.9307 | 105.56 | -3.9306 |
| 34 | 103.28 | -3.9308 | 103.28 | -3.9307 |
| 35 | 135.69 | -5.9526 | 135.69 | -5.9525 |
| 36 | 224.72 | -8.2480 | 224.72 | -8.2464 |
| 37 | 81.48 | -2.7417 | 81.48 | -2.7416 |
| 38 | 189.61 | -1.1302 | 189.62 | -1.1186 |
| 39 | 305.53 | -2.3367 | 305.56 | -2.3147 |
| 40 | 417.45 | -2.9711 | 417.48 | -2.9412 |
| 41 | 258.15 | -8.0127 | 258.18 | -7.9815 |
| 42 | 398.52 | -6.9980 | 398.58 | -6.9405 |
| 43 | 291.70 | -6.3233 | 291.70 | -6.3161 |
| 44 | 107.36 | -39.6594 | 107.36 | -39.6593 |
| 45 | 215.38 | -13.0962 | 215.38 | -13.0961 |
| 46 | 250.02 | -9.7104 | 250.02 | -9.7103 |
| 47 | 166.63 | -14.7164 | 166.63 | -14.7162 |
| 48 | 142.46 | -10.2890 | 142.46 | -10.2889 |
| 49 | 112.11 | -8.7126 | 112.11 | -8.7124 |
| 50 | 43.93 | -9.1506 | 43.93 | -9.1498 |
| 51 | 25.06 | -13.9800 | 25.06 | -13.9790 |
| 52 | 241.01 | -1.2646 | 241.05 | -1.2181 |
| 53 | 86.97 | -0.7601 | 86.97 | -0.7597 |
| 54 | 181.63 | -2.2830 | 181.64 | -2.2728 |
| 55 | 105.58 | -1.9176 | 105.58 | -1.9171 |
| 56 | 120.59 | -5.8821 | 120.59 | -5.8817 |
| 57 | 60.20 | -5.2482 | 60.20 | -5.2470 |
| 58 | 56.85 | -5.9465 | 56.86 | -5.9450 |
| 59 | 111.19 | -6.3985 | 111.19 | -6.3973 |
| 60 | 103.56 | -0.6917 | 103.56 | -0.6897 |
| 61 | 56.73 | -3.0166 | 56.74 | -3.0112 |
| 62 | 2.93 | 0.2576 | 3.01 | 0.3434 |
| 63 | 56.29 | -11.1706 | 56.29 | -11.1700 |
| 64 | 81.88 | -3.1062 | 81.88 | -3.1059 |
| 65 | 281.25 | -0.0438 | 281.29 | 0.0026 |
| 66 | 75.07 | -30.1684 | 75.07 | -30.1682 |
| 67 | 178.49 | -4.0297 | 178.49 | -4.0294 |
| 68 | 81.43 | -1.6683 | 81.43 | -1.6682 |
| 69 | 178.29 | -4.3048 | 178.29 | -4.3025 |
| 70 | 302.90 | -10.5171 | 302.93 | -10.4893 |
| 71 | 144.71 | -13.9421 | 144.73 | -13.9154 |
| 72 | 71.61 | -1.9632 | 71.61 | -1.9619 |
| 73 | 210.70 | -2.4718 | 210.76 | -2.4059 |
| 74 | 157.98 | -5.8006 | 157.98 | -5.7994 |
| 75 | 121.21 | -1.4060 | 121.22 | -1.3985 |
| 76 | 72.69 | -1.2327 | 72.69 | -1.2323 |
| 77 | 322.33 | -2.6206 | 322.52 | -2.4302 |
| 78 | 180.55 | -12.5022 | 180.55 | -12.5015 |
| 79 | 138.58 | -4.1281 | 138.58 | -4.1270 |
| 80 | 163.83 | -8.3860 | 163.83 | -8.3853 |
| 81 | 101.42 | -4.3989 | 101.42 | -4.3986 |
| 82 | 129.41 | -3.3139 | 129.41 | -3.3135 |
| 83 | 301.91 | -7.1914 | 301.97 | -7.1319 |
| 84 | 354.89 | -5.0411 | 354.93 | -5.0027 |
| 85 | 442.44 | -3.6412 | 442.53 | -3.5515 |
| 86 | 559.22 | -4.8783 | 559.37 | -4.7260 |
| 87 | 431.45 | -7.9872 | 431.54 | -7.9026 |
| 88 | 271.95 | -7.4695 | 271.99 | -7.4323 |
| 89 | 365.94 | -8.7211 | 366.02 | -8.6435 |
| 90 | 378.32 | -11.8207 | 378.36 | -11.7847 |
| 91 | 191.31 | -14.5759 | 191.33 | -14.5587 |
| 92 | 210.14 | -17.7351 | 210.17 | -17.7107 |
| 93 | 253.24 | -17.6070 | 253.29 | -17.5603 |
| 94 | 109.75 | -37.6842 | 109.77 | -37.6627 |
| 95 | 165.12 | -10.4103 | 165.14 | -10.3933 |
| 96 | 253.75 | -15.3376 | 253.82 | -15.2700 |
| 97 | 73.39 | -20.3912 | 73.43 | -20.3529 |
| 98 | 157.63 | -8.5966 | 157.66 | -8.5673 |
| 99 | 164.85 | -0.2809 | 164.92 | -0.2138 |
| MD | -8.53 | -8.46 | ||
| MAD | 8.77 | 8.72 | ||
| RMSD | 11.71 | 11.66 | ||