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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 608.10 | 1.0767 | 608.71 | 1.6892 |
| 2 | 417.97 | 6.9970 | 418.25 | 7.2768 |
| 3 | 481.08 | 10.1126 | 481.28 | 10.3057 |
| 4 | 716.71 | 3.6266 | 717.31 | 4.2296 |
| 5 | 359.47 | 15.7232 | 359.53 | 15.7774 |
| 6 | 538.42 | 36.3824 | 538.66 | 36.6198 |
| 7 | 496.15 | 13.8718 | 496.43 | 14.1487 |
| 8 | 487.26 | 12.6332 | 487.51 | 12.8789 |
| 9 | 590.79 | 8.4867 | 591.20 | 8.9003 |
| 10 | 276.18 | 17.3967 | 276.21 | 17.4297 |
| 11 | 247.03 | 22.1721 | 247.04 | 22.1843 |
| 12 | 314.34 | 17.8067 | 314.40 | 17.8736 |
| 13 | 452.90 | 14.6188 | 453.16 | 14.8783 |
| 14 | 174.65 | 39.9259 | 174.73 | 40.0145 |
| 15 | 205.88 | 53.5145 | 206.10 | 53.7270 |
| 16 | 427.19 | -3.7759 | 427.49 | -3.4823 |
| 17 | 520.49 | -15.4014 | 521.42 | -14.4748 |
| 18 | 309.44 | 18.8607 | 309.47 | 18.8874 |
| 19 | 280.36 | 19.7421 | 280.44 | 19.8220 |
| 20 | 375.66 | 28.7212 | 375.90 | 28.9591 |
| 21 | 359.47 | 23.7192 | 359.55 | 23.7987 |
| 22 | 301.30 | 20.5245 | 301.43 | 20.6509 |
| 23 | 228.43 | 19.6495 | 228.55 | 19.7653 |
| 24 | 185.34 | 16.9811 | 185.52 | 17.1634 |
| 25 | 259.43 | 25.0849 | 259.87 | 25.5169 |
| 26 | 229.86 | 4.5922 | 230.15 | 4.8791 |
| 27 | 194.04 | 16.6830 | 194.14 | 16.7817 |
| 28 | 306.45 | -6.1974 | 307.32 | -5.3314 |
| 29 | 306.63 | 21.1846 | 306.80 | 21.3457 |
| 30 | 161.02 | 32.8974 | 161.11 | 32.9858 |
| 31 | 160.21 | 33.8219 | 160.40 | 34.0064 |
| 32 | 119.43 | 17.9749 | 119.53 | 18.0739 |
| 33 | 104.28 | -5.2097 | 104.28 | -5.2097 |
| 34 | 109.66 | 2.4546 | 109.66 | 2.4548 |
| 35 | 141.69 | 0.0460 | 141.69 | 0.0462 |
| 36 | 233.87 | 0.8988 | 233.87 | 0.9011 |
| 37 | 84.56 | 0.3387 | 84.56 | 0.3389 |
| 38 | 194.50 | 3.7625 | 194.52 | 3.7796 |
| 39 | 309.97 | 2.0999 | 310.00 | 2.1324 |
| 40 | 420.02 | -0.3981 | 420.07 | -0.3541 |
| 41 | 276.97 | 10.8086 | 277.01 | 10.8539 |
| 42 | 414.79 | 9.2691 | 414.89 | 9.3744 |
| 43 | 301.80 | 3.7760 | 301.81 | 3.7866 |
| 44 | 143.90 | -3.1214 | 143.90 | -3.1213 |
| 45 | 243.22 | 14.7380 | 243.22 | 14.7381 |
| 46 | 268.91 | 9.1847 | 268.91 | 9.1849 |
| 47 | 197.43 | 16.0846 | 197.43 | 16.0847 |
| 48 | 171.84 | 19.0920 | 171.84 | 19.0923 |
| 49 | 143.41 | 22.5889 | 143.41 | 22.5892 |
| 50 | 71.80 | 18.7240 | 71.81 | 18.7252 |
| 51 | 52.67 | 13.6333 | 52.67 | 13.6348 |
| 52 | 239.30 | -2.9712 | 239.37 | -2.9022 |
| 53 | 88.02 | 0.2923 | 88.02 | 0.2928 |
| 54 | 182.14 | -1.7689 | 182.16 | -1.7539 |
| 55 | 106.43 | -1.0738 | 106.43 | -1.0731 |
| 56 | 141.09 | 14.6233 | 141.09 | 14.6239 |
| 57 | 81.24 | 15.7934 | 81.25 | 15.7952 |
| 58 | 72.21 | 9.4101 | 72.21 | 9.4122 |
| 59 | 121.69 | 4.0955 | 121.69 | 4.0972 |
| 60 | 115.23 | 10.9770 | 115.23 | 10.9799 |
| 61 | 65.42 | 5.6696 | 65.43 | 5.6772 |
| 62 | 9.66 | 6.9903 | 9.78 | 7.1105 |
| 63 | 76.86 | 9.4028 | 76.86 | 9.4036 |
| 64 | 81.07 | -3.9169 | 81.07 | -3.9165 |
| 65 | 278.35 | -2.9380 | 278.42 | -2.8692 |
| 66 | 111.94 | 6.7009 | 111.94 | 6.7013 |
| 67 | 186.77 | 4.2512 | 186.77 | 4.2515 |
| 68 | 88.32 | 5.2210 | 88.32 | 5.2211 |
| 69 | 188.38 | 5.7888 | 188.38 | 5.7922 |
| 70 | 326.25 | 12.8285 | 326.29 | 12.8690 |
| 71 | 172.20 | 13.5451 | 172.23 | 13.5834 |
| 72 | 69.11 | -4.4607 | 69.11 | -4.4590 |
| 73 | 203.46 | -9.7076 | 203.61 | -9.5588 |
| 74 | 162.34 | -1.4428 | 162.34 | -1.4411 |
| 75 | 120.71 | -1.9136 | 120.72 | -1.9032 |
| 76 | 71.90 | -2.0191 | 71.90 | -2.0185 |
| 77 | 313.66 | -11.2880 | 313.97 | -10.9844 |
| 78 | 196.45 | 3.4034 | 196.45 | 3.4044 |
| 79 | 145.91 | 3.1967 | 145.91 | 3.1982 |
| 80 | 179.38 | 7.1613 | 179.38 | 7.1625 |
| 81 | 122.63 | 16.8065 | 122.63 | 16.8070 |
| 82 | 144.91 | 12.1899 | 144.91 | 12.1905 |
| 83 | 315.81 | 6.7056 | 315.91 | 6.8102 |
| 84 | 369.41 | 9.4805 | 369.47 | 9.5363 |
| 85 | 457.85 | 11.7680 | 458.02 | 11.9379 |
| 86 | 571.51 | 7.4081 | 571.79 | 7.6928 |
| 87 | 451.92 | 12.4794 | 452.07 | 12.6262 |
| 88 | 295.11 | 15.6946 | 295.17 | 15.7482 |
| 89 | 385.88 | 11.2189 | 385.99 | 11.3310 |
| 90 | 416.14 | 26.0036 | 416.20 | 26.0555 |
| 91 | 223.10 | 17.2141 | 223.13 | 17.2389 |
| 92 | 269.53 | 41.6541 | 269.57 | 41.6891 |
| 93 | 310.71 | 39.8582 | 310.78 | 39.9253 |
| 94 | 184.57 | 37.1384 | 184.60 | 37.1693 |
| 95 | 194.94 | 19.4094 | 194.96 | 19.4338 |
| 96 | 281.94 | 12.8546 | 282.05 | 12.9559 |
| 97 | 123.30 | 29.5169 | 123.35 | 29.5722 |
| 98 | 175.32 | 9.0881 | 175.36 | 9.1298 |
| 99 | 173.52 | 8.3925 | 173.62 | 8.4893 |
| MD | 11.40 | 11.51 | ||
| MAD | 12.97 | 13.02 | ||
| RMSD | 16.78 | 16.83 | ||