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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 608.88 | 1.8553 | 611.40 | 4.3833 |
| 2 | 411.83 | 0.8560 | 412.11 | 1.1380 |
| 3 | 470.31 | -0.6551 | 470.50 | -0.4661 |
| 4 | 711.65 | -1.4268 | 712.79 | -0.2868 |
| 5 | 346.04 | 2.2934 | 346.21 | 2.4614 |
| 6 | 509.02 | 6.9773 | 509.23 | 7.1943 |
| 7 | 484.85 | 2.5714 | 485.38 | 3.0974 |
| 8 | 476.71 | 2.0800 | 477.29 | 2.6600 |
| 9 | 582.71 | 0.4141 | 583.53 | 1.2291 |
| 10 | 257.31 | -1.4698 | 257.34 | -1.4448 |
| 11 | 229.44 | 4.5823 | 229.46 | 4.6013 |
| 12 | 298.44 | 1.9130 | 298.52 | 1.9880 |
| 13 | 440.41 | 2.1285 | 440.92 | 2.6365 |
| 14 | 126.93 | -7.7904 | 126.99 | -7.7294 |
| 15 | 150.72 | -1.6476 | 150.94 | -1.4316 |
| 16 | 423.87 | -7.1022 | 424.35 | -6.6192 |
| 17 | 530.18 | -5.7063 | 531.66 | -4.2293 |
| 18 | 287.30 | -3.2797 | 287.35 | -3.2347 |
| 19 | 258.05 | -2.5654 | 258.13 | -2.4934 |
| 20 | 342.15 | -4.7897 | 342.36 | -4.5757 |
| 21 | 337.89 | 2.1439 | 337.97 | 2.2229 |
| 22 | 282.04 | 1.2644 | 282.19 | 1.4144 |
| 23 | 205.98 | -2.7987 | 206.11 | -2.6687 |
| 24 | 164.50 | -3.8604 | 164.73 | -3.6344 |
| 25 | 230.05 | -4.3007 | 230.58 | -3.7727 |
| 26 | 225.93 | 0.6558 | 226.20 | 0.9308 |
| 27 | 174.07 | -3.2931 | 174.14 | -3.2181 |
| 28 | 304.30 | -8.3499 | 305.14 | -7.5119 |
| 29 | 287.22 | 1.7728 | 287.34 | 1.8928 |
| 30 | 128.69 | 0.5666 | 128.77 | 0.6496 |
| 31 | 123.07 | -3.3218 | 123.22 | -3.1688 |
| 32 | 98.24 | -3.2239 | 98.31 | -3.1489 |
| 33 | 107.92 | -1.5739 | 107.92 | -1.5739 |
| 34 | 106.96 | -0.2526 | 106.96 | -0.2526 |
| 35 | 139.82 | -1.8156 | 139.82 | -1.8156 |
| 36 | 230.98 | -1.9852 | 231.00 | -1.9732 |
| 37 | 83.89 | -0.3289 | 83.89 | -0.3279 |
| 38 | 191.11 | 0.3694 | 191.25 | 0.5064 |
| 39 | 308.55 | 0.6807 | 308.82 | 0.9507 |
| 40 | 419.92 | -0.5036 | 420.25 | -0.1676 |
| 41 | 264.65 | -1.5147 | 264.74 | -1.4237 |
| 42 | 405.97 | 0.4520 | 406.16 | 0.6420 |
| 43 | 298.82 | 0.8009 | 298.89 | 0.8679 |
| 44 | 135.52 | -11.5021 | 135.52 | -11.5011 |
| 45 | 224.88 | -3.5983 | 224.88 | -3.5973 |
| 46 | 259.06 | -0.6712 | 259.06 | -0.6712 |
| 47 | 181.67 | 0.3244 | 181.68 | 0.3254 |
| 48 | 155.27 | 2.5169 | 155.27 | 2.5169 |
| 49 | 123.42 | 2.5971 | 123.42 | 2.5971 |
| 50 | 52.84 | -0.2433 | 52.84 | -0.2423 |
| 51 | 36.05 | -2.9862 | 36.05 | -2.9852 |
| 52 | 241.58 | -0.6864 | 242.05 | -0.2194 |
| 53 | 87.19 | -0.5378 | 87.19 | -0.5368 |
| 54 | 181.53 | -2.3769 | 181.65 | -2.2589 |
| 55 | 105.64 | -1.8556 | 105.65 | -1.8546 |
| 56 | 127.68 | 1.2072 | 127.68 | 1.2082 |
| 57 | 64.53 | -0.9194 | 64.53 | -0.9184 |
| 58 | 60.92 | -1.8848 | 60.92 | -1.8828 |
| 59 | 117.40 | -0.1886 | 117.40 | -0.1856 |
| 60 | 103.85 | -0.4030 | 103.85 | -0.4000 |
| 61 | 56.27 | -3.4751 | 56.28 | -3.4701 |
| 62 | 2.48 | -0.1867 | 2.57 | -0.1037 |
| 63 | 62.32 | -5.1383 | 62.32 | -5.1353 |
| 64 | 83.36 | -1.6322 | 83.36 | -1.6312 |
| 65 | 283.64 | 2.3534 | 284.11 | 2.8194 |
| 66 | 103.89 | -1.3481 | 103.89 | -1.3471 |
| 67 | 182.16 | -0.3608 | 182.16 | -0.3598 |
| 68 | 85.20 | 2.0974 | 85.20 | 2.0984 |
| 69 | 184.63 | 2.0389 | 184.65 | 2.0599 |
| 70 | 315.57 | 2.1526 | 315.66 | 2.2386 |
| 71 | 156.25 | -2.4006 | 156.27 | -2.3776 |
| 72 | 72.26 | -1.3123 | 72.26 | -1.3073 |
| 73 | 211.50 | -1.6673 | 211.64 | -1.5293 |
| 74 | 161.82 | -1.9643 | 161.82 | -1.9613 |
| 75 | 119.94 | -2.6778 | 119.95 | -2.6678 |
| 76 | 73.51 | -0.4080 | 73.51 | -0.4060 |
| 77 | 322.56 | -2.3937 | 323.11 | -1.8387 |
| 78 | 192.28 | -0.7682 | 192.28 | -0.7672 |
| 79 | 142.43 | -0.2785 | 142.43 | -0.2765 |
| 80 | 170.12 | -2.0958 | 170.13 | -2.0948 |
| 81 | 74.32 | -31.5040 | 74.32 | -31.5030 |
| 82 | 133.71 | 0.9936 | 133.71 | 0.9946 |
| 83 | 310.90 | 1.7962 | 311.08 | 1.9792 |
| 84 | 359.35 | -0.5771 | 359.52 | -0.4091 |
| 85 | 446.51 | 0.4302 | 446.82 | 0.7382 |
| 86 | 563.60 | -0.4998 | 564.14 | 0.0432 |
| 87 | 440.73 | 1.2907 | 441.08 | 1.6417 |
| 88 | 281.41 | 1.9868 | 281.45 | 2.0268 |
| 89 | 374.60 | -0.0552 | 374.77 | 0.1108 |
| 90 | 392.46 | 2.3156 | 392.49 | 2.3546 |
| 91 | 205.63 | -0.2625 | 205.64 | -0.2475 |
| 92 | 233.74 | 5.8551 | 233.76 | 5.8781 |
| 93 | 278.35 | 7.4999 | 278.38 | 7.5349 |
| 94 | 146.76 | -0.6724 | 146.78 | -0.6534 |
| 95 | 175.36 | -0.1711 | 175.37 | -0.1561 |
| 96 | 266.36 | -2.7260 | 266.50 | -2.5910 |
| 97 | 91.28 | -2.5014 | 91.33 | -2.4534 |
| 98 | 163.60 | -2.6267 | 163.63 | -2.6007 |
| 99 | 163.10 | -2.0313 | 163.23 | -1.8953 |
| MD | -1.02 | -0.84 | ||
| MAD | 2.47 | 2.47 | ||
| RMSD | 4.33 | 4.31 | ||
| max | 7.50 | 7.53 | ||
| min | -31.50 | -31.50 | ||
| MD* | -0.26 | -0.07 | ||
| MAD* | 1.98 | 1.99 | ||
| RMSD* | 2.62 | 2.61 | ||
| max* | 7.50 | 7.53 | ||
| min* | -8.35 | -7.51 | ||