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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
MD*, MAD*, RMSD*, max* and min* are the statistical values for the W4-08woMR subset.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 600.69 | -6.3256 | 606.21 | -0.8096 |
| 2 | 410.32 | -0.6539 | 410.93 | -0.0389 |
| 3 | 468.17 | -2.8005 | 468.58 | -2.3885 |
| 4 | 704.72 | -8.3602 | 707.21 | -5.8732 |
| 5 | 353.24 | 9.4887 | 353.61 | 9.8557 |
| 6 | 520.69 | 18.6484 | 521.16 | 19.1214 |
| 7 | 487.61 | 5.3326 | 488.76 | 6.4796 |
| 8 | 479.65 | 5.0203 | 480.92 | 6.2853 |
| 9 | 582.26 | -0.0367 | 584.04 | 1.7413 |
| 10 | 263.65 | 4.8652 | 263.70 | 4.9192 |
| 11 | 243.17 | 18.3063 | 243.21 | 18.3473 |
| 12 | 310.03 | 13.4990 | 310.19 | 13.6630 |
| 13 | 447.46 | 9.1801 | 448.57 | 10.2881 |
| 14 | 163.06 | 28.3415 | 163.19 | 28.4745 |
| 15 | 190.07 | 37.7005 | 190.54 | 38.1725 |
| 16 | 421.50 | -9.4700 | 422.56 | -8.4150 |
| 17 | 520.83 | -15.0617 | 524.05 | -11.8397 |
| 18 | 284.34 | -6.2367 | 284.44 | -6.1387 |
| 19 | 266.23 | 5.6142 | 266.39 | 5.7722 |
| 20 | 351.50 | 4.5555 | 351.96 | 5.0225 |
| 21 | 343.24 | 7.4916 | 343.41 | 7.6626 |
| 22 | 284.82 | 4.0444 | 285.15 | 4.3724 |
| 23 | 213.41 | 4.6339 | 213.70 | 4.9169 |
| 24 | 169.56 | 1.1995 | 170.05 | 1.6925 |
| 25 | 234.84 | 0.4870 | 235.99 | 1.6390 |
| 26 | 220.91 | -4.3564 | 221.51 | -3.7574 |
| 27 | 177.24 | -0.1193 | 177.41 | 0.0457 |
| 28 | 289.46 | -23.1852 | 291.29 | -21.3562 |
| 29 | 292.21 | 6.7614 | 292.47 | 7.0234 |
| 30 | 143.55 | 15.4316 | 143.73 | 15.6136 |
| 31 | 148.95 | 22.5587 | 149.28 | 22.8917 |
| 32 | 107.29 | 5.8323 | 107.46 | 5.9973 |
| 33 | 109.01 | -0.4793 | 109.01 | -0.4783 |
| 34 | 109.51 | 2.3015 | 109.51 | 2.3025 |
| 35 | 140.73 | -0.9113 | 140.73 | -0.9103 |
| 36 | 232.37 | -0.6001 | 232.40 | -0.5731 |
| 37 | 85.53 | 1.3051 | 85.53 | 1.3061 |
| 38 | 190.15 | -0.5942 | 190.45 | -0.2942 |
| 39 | 307.20 | -0.6664 | 307.79 | -0.0774 |
| 40 | 417.13 | -3.2948 | 417.86 | -2.5608 |
| 41 | 266.43 | 0.2734 | 266.63 | 0.4714 |
| 42 | 405.26 | -0.2588 | 405.68 | 0.1552 |
| 43 | 301.70 | 3.6784 | 301.84 | 3.8244 |
| 44 | 134.90 | -12.1193 | 134.90 | -12.1183 |
| 45 | 234.54 | 6.0626 | 234.54 | 6.0636 |
| 46 | 261.96 | 2.2299 | 261.96 | 2.2309 |
| 47 | 191.28 | 9.9308 | 191.28 | 9.9318 |
| 48 | 166.16 | 13.4115 | 166.16 | 13.4125 |
| 49 | 135.21 | 14.3898 | 135.21 | 14.3908 |
| 50 | 66.86 | 13.7785 | 66.86 | 13.7805 |
| 51 | 48.53 | 9.4875 | 48.53 | 9.4905 |
| 52 | 242.67 | 0.4011 | 243.69 | 1.4211 |
| 53 | 87.80 | 0.0691 | 87.80 | 0.0711 |
| 54 | 180.85 | -3.0615 | 181.11 | -2.8035 |
| 55 | 104.48 | -3.0240 | 104.48 | -3.0220 |
| 56 | 134.77 | 8.3038 | 134.78 | 8.3058 |
| 57 | 74.53 | 9.0828 | 74.54 | 9.0858 |
| 58 | 66.89 | 4.0874 | 66.89 | 4.0914 |
| 59 | 121.74 | 4.1544 | 121.75 | 4.1614 |
| 60 | 107.71 | 3.4628 | 107.72 | 3.4688 |
| 61 | 58.30 | -1.4485 | 58.31 | -1.4375 |
| 62 | 6.03 | 3.3559 | 6.21 | 3.5379 |
| 63 | 66.99 | -0.4706 | 66.99 | -0.4656 |
| 64 | 83.03 | -1.9603 | 83.03 | -1.9583 |
| 65 | 280.79 | -0.4954 | 281.81 | 0.5216 |
| 66 | 108.25 | 3.0056 | 108.25 | 3.0076 |
| 67 | 183.03 | 0.5132 | 183.04 | 0.5152 |
| 68 | 89.37 | 6.2740 | 89.38 | 6.2750 |
| 69 | 189.38 | 6.7898 | 189.42 | 6.8348 |
| 70 | 320.45 | 7.0269 | 320.63 | 7.2149 |
| 71 | 167.28 | 8.6300 | 167.33 | 8.6790 |
| 72 | 71.99 | -1.5803 | 72.00 | -1.5703 |
| 73 | 208.34 | -4.8252 | 208.64 | -4.5252 |
| 74 | 161.63 | -2.1525 | 161.63 | -2.1465 |
| 75 | 116.58 | -6.0400 | 116.60 | -6.0190 |
| 76 | 74.32 | 0.4017 | 74.33 | 0.4057 |
| 77 | 318.13 | -6.8159 | 319.34 | -5.6059 |
| 78 | 195.46 | 2.4058 | 195.46 | 2.4088 |
| 79 | 144.78 | 2.0724 | 144.79 | 2.0764 |
| 80 | 172.08 | -0.1378 | 172.09 | -0.1348 |
| 81 | 118.37 | 12.5517 | 118.37 | 12.5537 |
| 82 | 139.00 | 6.2811 | 139.00 | 6.2831 |
| 83 | 313.43 | 4.3318 | 313.83 | 4.7308 |
| 84 | 361.43 | 1.4977 | 361.79 | 1.8637 |
| 85 | 446.98 | 0.8993 | 447.65 | 1.5713 |
| 86 | 561.03 | -3.0685 | 562.22 | -1.8845 |
| 87 | 444.84 | 5.4020 | 445.61 | 6.1670 |
| 88 | 287.14 | 7.7247 | 287.23 | 7.8117 |
| 89 | 377.94 | 3.2804 | 378.30 | 3.6424 |
| 90 | 399.84 | 9.6952 | 399.92 | 9.7792 |
| 91 | 217.51 | 11.6157 | 217.54 | 11.6487 |
| 92 | 254.24 | 26.3618 | 254.29 | 26.4118 |
| 93 | 296.81 | 25.9580 | 296.88 | 26.0350 |
| 94 | 169.62 | 22.1875 | 169.66 | 22.2295 |
| 95 | 188.09 | 12.5590 | 188.12 | 12.5910 |
| 96 | 275.62 | 6.5290 | 275.91 | 6.8240 |
| 97 | 113.56 | 19.7849 | 113.67 | 19.8889 |
| 98 | 168.42 | 2.1860 | 168.47 | 2.2430 |
| 99 | 165.52 | 0.3920 | 165.82 | 0.6890 |
| MD | 4.29 | 4.68 | ||
| MAD | 6.93 | 6.88 | ||
| RMSD | 10.01 | 9.97 | ||
| max | 37.70 | 38.17 | ||
| min | -23.19 | -21.36 | ||
| MD* | 2.91 | 3.34 | ||
| MAD* | 5.75 | 5.66 | ||
| RMSD* | 8.09 | 7.97 | ||
| max* | 26.36 | 26.41 | ||
| min* | -23.19 | -21.36 | ||