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.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oPWLYP | oPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 112.43 | -16.5463 | 114.06 | -14.9193 |
| 2 | 9.01 | -1.1941 | 12.15 | 1.9529 |
| 3 | -56.85 | 7.6734 | -48.38 | 16.1424 |
| 4 | 50.18 | -14.0334 | 54.90 | -9.3184 |
| 5 | 94.44 | -8.8965 | 96.61 | -6.7315 |
| 6 | 95.70 | 0.8382 | 98.45 | 3.5852 |
| 7 | -78.78 | 5.0141 | -78.66 | 5.1331 |
| 8 | -81.44 | 6.4200 | -77.29 | 10.5710 |
| 9 | 103.86 | 2.0012 | 106.28 | 4.4272 |
| 10 | 62.47 | -10.9659 | 66.62 | -6.8159 |
| 11 | -60.54 | 9.3910 | -57.57 | 12.3540 |
| 12 | 7.17 | 0.8810 | 8.30 | 2.0060 |
| 13 | -10.34 | -2.6159 | -8.38 | -0.6519 |
| 14 | 201.00 | -11.8412 | 213.29 | 0.4528 |
| 15 | 148.94 | -18.8451 | 151.65 | -16.1341 |
| 16 | 67.71 | -2.9420 | 73.72 | 3.0680 |
| 17 | 79.12 | -14.6777 | 81.39 | -12.4047 |
| 18 | -3.06 | -0.9218 | -2.37 | -0.2258 |
| 19 | 68.27 | -11.5439 | 71.74 | -8.0719 |
| 20 | 299.75 | -15.3743 | 311.36 | -3.7653 |
| 21 | 122.71 | -22.6782 | 125.15 | -20.2382 |
| 22 | 73.17 | -8.8507 | 76.76 | -5.2657 |
| 23 | 30.40 | -3.0068 | 38.93 | 5.5272 |
| 24 | 145.89 | -20.7306 | 149.07 | -17.5516 |
| 25 | -37.72 | -2.9229 | -35.06 | -0.2629 |
| 26 | -52.39 | 1.5378 | -51.28 | 2.6458 |
| 27 | -61.23 | 3.0291 | -61.25 | 3.0071 |
| 28 | 222.15 | -6.1486 | 225.00 | -3.2916 |
| 29 | 122.17 | -19.3552 | 126.69 | -14.8282 |
| 30 | 7.07 | 12.3127 | 8.64 | 13.8837 |
| 31 | 189.47 | -9.8865 | 191.33 | -8.0275 |
| 32 | 324.39 | -22.3773 | 339.60 | -7.1663 |
| 33 | 230.63 | -16.2078 | 232.60 | -14.2428 |
| 34 | -1.52 | 8.1970 | 8.20 | 17.9190 |
| 35 | -7.92 | -3.0050 | -3.57 | 1.3430 |
| 36 | -39.29 | -4.8647 | -27.67 | 6.7603 |
| 37 | -192.09 | 7.2668 | -189.10 | 10.2598 |
| 38 | 46.77 | 5.1139 | 49.01 | 7.3539 |
| 39 | 20.27 | -5.2504 | 23.43 | -2.0904 |
| 40 | 132.34 | -12.6415 | 141.97 | -3.0035 |
| 41 | 264.86 | -8.2752 | 269.59 | -3.5442 |
| 42 | 301.45 | -14.6361 | 310.02 | -6.0631 |
| 43 | 10.60 | -21.2535 | 15.12 | -16.7325 |
| 44 | 1.97 | -1.7814 | 2.94 | -0.8124 |
| 45 | 58.33 | -7.2176 | 62.73 | -2.8126 |
| 46 | 30.73 | -5.8933 | 35.42 | -1.2023 |
| 47 | 48.15 | -1.3635 | 62.24 | 12.7255 |
| 48 | 88.50 | -7.8287 | 90.73 | -5.5957 |
| 49 | 76.86 | -16.6454 | 81.80 | -11.7064 |
| 50 | 50.61 | -12.0115 | 53.74 | -8.8855 |
| 51 | 91.10 | 2.8076 | 102.68 | 14.3866 |
| 52 | -21.81 | -9.1199 | -20.84 | -8.1509 |
| 53 | 41.94 | -6.0386 | 42.32 | -5.6656 |
| 54 | 7.38 | -9.5690 | 10.83 | -6.1150 |
| 55 | 390.62 | -43.0483 | 396.98 | -36.6803 |
| 56 | 237.21 | -11.2478 | 250.93 | 2.4692 |
| 57 | 58.54 | -6.7590 | 62.76 | -2.5400 |
| 58 | 15.54 | 2.3142 | 19.66 | 6.4372 |
| 59 | 41.42 | -8.3950 | 43.89 | -5.9250 |
| 60 | 266.19 | -15.9314 | 269.04 | -13.0804 |
| 61 | 81.50 | -15.4438 | 85.00 | -11.9388 |
| 62 | 0.60 | -1.6131 | 2.04 | -0.1671 |
| 63 | 304.94 | -26.1600 | 310.51 | -20.5880 |
| 64 | -41.00 | 4.3576 | -40.25 | 5.1076 |
| 65 | 164.89 | -20.4681 | 169.97 | -15.3911 |
| 66 | 8.57 | 0.6967 | 13.07 | 5.1907 |
| 67 | 126.27 | -7.4444 | 128.31 | -5.4024 |
| 68 | 103.25 | -0.5006 | 104.34 | 0.5934 |
| 69 | 191.05 | -10.2012 | 194.56 | -6.6862 |
| 70 | 57.59 | -5.0007 | 60.43 | -2.1657 |
| 71 | 88.45 | -6.8650 | 89.81 | -5.5040 |
| 72 | 134.44 | -14.4988 | 142.38 | -6.5578 |
| 73 | -34.02 | 3.4827 | -33.06 | 4.4427 |
| 74 | 17.12 | -0.2665 | 20.12 | 2.7305 |
| 75 | 36.09 | 3.5369 | 37.92 | 5.3609 |
| 76 | 63.17 | -2.3255 | 67.61 | 2.1115 |
| 77 | 88.74 | -2.9021 | 91.76 | 0.1269 |
| 78 | 209.81 | -15.4296 | 212.47 | -12.7646 |
| 79 | 127.10 | -12.4369 | 129.94 | -9.5959 |
| 80 | 34.79 | -2.4307 | 38.09 | 0.8723 |
| 81 | 77.93 | -8.9000 | 90.05 | 3.2290 |
| 82 | -113.53 | 6.9055 | -111.73 | 8.7055 |
| 83 | -154.80 | 14.2433 | -149.98 | 19.0673 |
| 84 | -19.70 | -1.3556 | -18.89 | -0.5476 |
| 85 | -124.73 | -7.0165 | -124.48 | -6.7665 |
| 86 | 7.15 | 0.7939 | 8.32 | 1.9599 |
| 87 | -55.00 | -0.5409 | -52.80 | 1.6591 |
| 88 | -390.72 | 4.1630 | -388.91 | 5.9800 |
| 89 | -192.48 | 7.6943 | -190.98 | 9.2023 |
| 90 | -109.23 | -0.2283 | -108.58 | 0.4227 |
| 91 | 34.17 | -3.4884 | 35.25 | -2.4174 |
| 92 | -9.28 | -1.4363 | -7.08 | 0.7587 |
| 93 | 14.75 | -2.6547 | 17.21 | -0.1987 |
| 94 | 26.06 | -18.5577 | 28.00 | -16.6207 |
| 95 | -344.07 | -2.2551 | -339.60 | 2.2199 |
| 96 | -93.62 | -5.8660 | -91.31 | -3.5570 |
| 97 | -135.95 | -4.4923 | -133.80 | -2.3403 |
| 98 | 154.18 | -27.4218 | 157.03 | -24.5738 |
| 99 | 54.70 | -13.1699 | 56.33 | -11.5369 |
| 100 | -89.01 | 9.8416 | -88.95 | 9.9036 |
| 101 | 4.72 | -15.7288 | 7.04 | -13.4128 |
| 102 | -13.62 | -3.0898 | -8.67 | 1.8602 |
| 103 | -160.54 | 11.1547 | -158.81 | 12.8887 |
| 104 | -195.47 | 12.4311 | -188.43 | 19.4741 |
| 105 | -99.45 | 7.8409 | -97.67 | 9.6169 |
| 106 | -97.70 | 3.2172 | -95.75 | 5.1672 |
| 107 | -110.06 | 14.7387 | -107.61 | 17.1817 |
| 108 | -134.83 | -8.8700 | -131.22 | -5.2560 |
| 109 | -7.74 | 0.7345 | -6.44 | 2.0335 |
| 110 | -185.05 | 1.9674 | -182.94 | 4.0734 |
| 111 | -343.74 | 18.6133 | -342.82 | 19.5343 |
| 112 | -358.26 | 1.5842 | -356.34 | 3.5042 |
| 113 | 42.83 | -2.6367 | 52.58 | 7.1183 |
| 114 | -129.74 | 17.1542 | -126.89 | 20.0072 |
| 115 | -55.73 | 12.2147 | -54.31 | 13.6357 |
| 116 | 242.25 | -32.9058 | 246.39 | -28.7678 |
| 117 | -23.75 | 1.7090 | -23.09 | 2.3720 |
| 118 | 44.96 | -7.6102 | 46.20 | -6.3662 |
| 119 | 214.88 | -26.4899 | 217.56 | -23.8119 |
| 120 | 42.60 | -2.5786 | 55.42 | 10.2474 |
| 121 | -58.23 | 1.2178 | -57.26 | 2.1908 |
| 122 | 161.82 | -31.0420 | 163.29 | -29.5710 |
| 123 | -118.96 | 6.6077 | -116.36 | 9.2067 |
| 124 | -296.04 | 15.3447 | -295.41 | 15.9727 |
| 125 | 50.37 | -12.2527 | 60.47 | -2.1577 |
| 126 | 48.85 | -11.1975 | 50.62 | -9.4305 |
| 127 | -61.14 | 2.9636 | -61.21 | 2.8886 |
| 128 | -67.15 | -4.9684 | -62.08 | 0.0986 |
| 129 | -540.32 | 30.2996 | -540.21 | 30.4026 |
| 130 | -199.30 | -7.1962 | -197.62 | -5.5092 |
| 131 | -97.49 | -1.4886 | -95.27 | 0.7324 |
| 132 | -42.98 | -5.0724 | -42.21 | -4.2974 |
| 133 | 95.63 | -12.0223 | 100.93 | -6.7223 |
| 134 | -73.83 | 8.1041 | -73.58 | 8.3541 |
| 135 | 34.14 | -5.3703 | 37.51 | -2.0033 |
| 136 | 42.62 | -6.5572 | 43.54 | -5.6342 |
| 137 | -8.32 | -1.9719 | -7.74 | -1.3919 |
| 138 | 44.39 | -3.0760 | 51.65 | 4.1800 |
| 139 | -249.61 | 17.0890 | -247.32 | 19.3730 |
| 140 | 18.19 | -7.1966 | 19.73 | -5.6556 |
| 141 | -119.37 | -4.5742 | -116.64 | -1.8472 |
| 142 | -97.94 | -11.6714 | -95.61 | -9.3454 |
| 143 | -184.72 | 7.6966 | -182.52 | 9.8966 |
| 144 | 160.04 | -19.0228 | 164.18 | -14.8818 |
| 145 | -185.31 | -11.4248 | -183.96 | -10.0718 |
| 146 | -55.64 | -0.6336 | -50.72 | 4.2894 |
| 147 | -62.88 | 5.1811 | -62.10 | 5.9601 |
| 148 | -264.17 | -4.3988 | -264.42 | -4.6498 |
| 149 | -118.62 | -1.6200 | -116.26 | 0.7370 |
| 150 | -110.29 | 9.0761 | -107.75 | 11.6141 |
| 151 | -216.95 | 8.2589 | -216.13 | 9.0809 |
| 152 | 49.94 | -9.2469 | 52.34 | -6.8499 |
| 153 | 265.79 | -35.8627 | 269.08 | -32.5697 |
| 154 | -299.40 | 13.2556 | -299.31 | 13.3486 |
| 155 | -69.71 | 2.5260 | -62.80 | 9.4360 |
| 156 | -76.73 | 1.0587 | -76.22 | 1.5687 |
| 157 | -232.34 | 8.3368 | -232.10 | 8.5778 |
| 158 | -161.39 | 2.7299 | -160.73 | 3.3909 |
| 159 | 157.89 | -22.5025 | 162.77 | -17.6245 |
| 160 | 112.74 | -15.0763 | 116.79 | -11.0293 |
| 161 | -72.32 | 7.0310 | -69.46 | 9.8990 |
| 162 | -61.13 | 3.1187 | -61.23 | 3.0227 |
| 163 | -61.81 | -19.3232 | -60.06 | -17.5792 |
| 164 | 47.07 | -5.2201 | 49.65 | -2.6371 |
| 165 | -131.91 | 4.7227 | -128.36 | 8.2717 |
| MD | -4.35 | -0.97 | ||
| MAD | 9.06 | 8.18 | ||
| RMSD | 11.90 | 10.78 | ||
| max | 30.30 | 30.40 | ||
| min | -43.05 | -36.68 | ||