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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 121.62 | -7.3631 | 122.53 | -6.4501 |
| 2 | 7.01 | -3.1862 | 9.26 | -0.9422 |
| 3 | -71.14 | -6.6223 | -64.70 | -0.1823 |
| 4 | 55.35 | -8.8684 | 58.39 | -5.8214 |
| 5 | 101.16 | -2.1796 | 102.66 | -0.6806 |
| 6 | 89.91 | -4.9539 | 91.88 | -2.9799 |
| 7 | -82.34 | 1.4526 | -82.29 | 1.5046 |
| 8 | -88.28 | -0.4185 | -85.04 | 2.8165 |
| 9 | 97.38 | -4.4713 | 99.15 | -2.7013 |
| 10 | 66.58 | -6.8483 | 69.21 | -4.2183 |
| 11 | -69.66 | 0.2662 | -67.85 | 2.0762 |
| 12 | 5.26 | -1.0374 | 6.12 | -0.1724 |
| 13 | -10.08 | -2.3573 | -8.88 | -1.1543 |
| 14 | 207.38 | -5.4620 | 215.30 | 2.4550 |
| 15 | 159.12 | -8.6643 | 161.04 | -6.7453 |
| 16 | 68.69 | -1.9659 | 73.24 | 2.5861 |
| 17 | 84.39 | -9.4058 | 85.92 | -7.8738 |
| 18 | -4.42 | -2.2784 | -3.75 | -1.6124 |
| 19 | 71.72 | -8.0855 | 74.91 | -4.9025 |
| 20 | 311.51 | -3.6161 | 319.49 | 4.3639 |
| 21 | 133.27 | -12.1131 | 134.75 | -10.6301 |
| 22 | 76.48 | -5.5442 | 78.90 | -3.1222 |
| 23 | 30.84 | -2.5668 | 36.66 | 3.2572 |
| 24 | 153.10 | -13.5211 | 155.42 | -11.2041 |
| 25 | -37.72 | -2.9244 | -35.96 | -1.1574 |
| 26 | -56.90 | -2.9751 | -56.19 | -2.2661 |
| 27 | -65.51 | -1.2506 | -65.56 | -1.3006 |
| 28 | 226.82 | -1.4725 | 228.78 | 0.4865 |
| 29 | 134.78 | -6.7419 | 137.60 | -3.9189 |
| 30 | -0.91 | 4.3326 | 0.22 | 5.4606 |
| 31 | 198.58 | -0.7691 | 199.65 | 0.3009 |
| 32 | 331.73 | -15.0351 | 341.74 | -5.0221 |
| 33 | 244.78 | -2.0606 | 245.86 | -0.9776 |
| 34 | -5.09 | 4.6256 | 1.02 | 10.7356 |
| 35 | -9.61 | -4.6961 | -6.54 | -1.6181 |
| 36 | -35.86 | -1.4313 | -28.25 | 6.1827 |
| 37 | -203.24 | -3.8756 | -201.67 | -2.3096 |
| 38 | 38.99 | -2.6623 | 40.11 | -1.5413 |
| 39 | 20.87 | -4.6508 | 23.09 | -2.4368 |
| 40 | 131.12 | -13.8616 | 137.50 | -7.4786 |
| 41 | 271.75 | -1.3870 | 275.29 | 2.1560 |
| 42 | 313.06 | -3.0196 | 319.51 | 3.4304 |
| 43 | 18.61 | -13.2406 | 21.69 | -10.1626 |
| 44 | 2.51 | -1.2423 | 3.09 | -0.6633 |
| 45 | 62.46 | -3.0844 | 65.76 | 0.2186 |
| 46 | 30.07 | -6.5556 | 33.28 | -3.3456 |
| 47 | 47.47 | -2.0415 | 56.78 | 7.2675 |
| 48 | 89.42 | -6.9110 | 90.86 | -5.4700 |
| 49 | 83.33 | -10.1683 | 86.44 | -7.0633 |
| 50 | 58.13 | -4.4880 | 59.97 | -2.6530 |
| 51 | 89.06 | 0.7607 | 96.06 | 7.7667 |
| 52 | -21.33 | -8.6402 | -20.76 | -8.0672 |
| 53 | 40.59 | -7.3980 | 40.74 | -7.2410 |
| 54 | 4.12 | -12.8290 | 6.62 | -10.3330 |
| 55 | 419.52 | -14.1418 | 424.05 | -9.6098 |
| 56 | 246.70 | -1.7570 | 254.80 | 6.3390 |
| 57 | 62.64 | -2.6616 | 65.84 | 0.5404 |
| 58 | 13.45 | 0.2285 | 16.28 | 3.0575 |
| 59 | 47.20 | -2.6155 | 48.57 | -1.2405 |
| 60 | 279.44 | -2.6825 | 281.74 | -0.3865 |
| 61 | 87.79 | -9.1478 | 90.00 | -6.9448 |
| 62 | 1.33 | -0.8775 | 2.13 | -0.0755 |
| 63 | 320.16 | -10.9381 | 324.02 | -7.0751 |
| 64 | -47.02 | -1.6576 | -46.06 | -0.7036 |
| 65 | 176.01 | -9.3476 | 179.45 | -5.9046 |
| 66 | 5.42 | -2.4553 | 8.63 | 0.7527 |
| 67 | 128.35 | -5.3688 | 129.73 | -3.9888 |
| 68 | 103.35 | -0.3991 | 104.07 | 0.3189 |
| 69 | 201.85 | 0.5980 | 204.20 | 2.9560 |
| 70 | 60.65 | -1.9459 | 62.72 | 0.1301 |
| 71 | 88.98 | -6.3335 | 89.94 | -5.3745 |
| 72 | 141.40 | -7.5327 | 147.10 | -1.8337 |
| 73 | -40.29 | -2.7863 | -39.81 | -2.3043 |
| 74 | 10.77 | -6.6169 | 13.29 | -4.1019 |
| 75 | 32.52 | -0.0340 | 33.53 | 0.9730 |
| 76 | 63.81 | -1.6853 | 67.19 | 1.6947 |
| 77 | 90.03 | -1.6056 | 92.04 | 0.3984 |
| 78 | 214.64 | -10.5951 | 216.63 | -8.6081 |
| 79 | 137.90 | -1.6324 | 139.70 | 0.1636 |
| 80 | 32.88 | -4.3391 | 35.11 | -2.1111 |
| 81 | 81.73 | -5.0957 | 89.31 | 2.4793 |
| 82 | -121.45 | -1.0133 | -120.40 | 0.0387 |
| 83 | -168.97 | 0.0746 | -165.83 | 3.2226 |
| 84 | -19.45 | -1.1052 | -19.02 | -0.6722 |
| 85 | -123.97 | -6.2536 | -124.29 | -6.5726 |
| 86 | 5.28 | -1.0741 | 6.17 | -0.1881 |
| 87 | -60.26 | -5.7973 | -58.81 | -4.3453 |
| 88 | -405.53 | -10.6443 | -404.49 | -9.6033 |
| 89 | -204.60 | -4.4234 | -203.43 | -3.2494 |
| 90 | -108.82 | 0.1772 | -108.46 | 0.5372 |
| 91 | 28.03 | -9.6285 | 28.64 | -9.0225 |
| 92 | -9.23 | -1.3895 | -8.05 | -0.2065 |
| 93 | 16.25 | -1.1505 | 18.14 | 0.7405 |
| 94 | 34.27 | -10.3515 | 35.43 | -9.1895 |
| 95 | -352.78 | -10.9610 | -350.54 | -8.7260 |
| 96 | -93.99 | -6.2417 | -92.28 | -4.5287 |
| 97 | -136.78 | -5.3225 | -135.56 | -4.1015 |
| 98 | 168.58 | -13.0292 | 170.42 | -11.1832 |
| 99 | 61.03 | -6.8385 | 61.99 | -5.8735 |
| 100 | -98.68 | 0.1763 | -98.80 | 0.0563 |
| 101 | 13.78 | -6.6748 | 15.15 | -5.2978 |
| 102 | -14.47 | -3.9400 | -11.13 | -0.5950 |
| 103 | -173.45 | -1.7528 | -172.48 | -0.7798 |
| 104 | -209.73 | -1.8299 | -205.66 | 2.2401 |
| 105 | -107.01 | 0.2793 | -106.26 | 1.0313 |
| 106 | -103.70 | -2.7861 | -102.60 | -1.6831 |
| 107 | -119.84 | 4.9555 | -118.12 | 6.6715 |
| 108 | -138.06 | -12.0952 | -135.49 | -9.5312 |
| 109 | -8.14 | 0.3346 | -7.31 | 1.1646 |
| 110 | -190.07 | -3.0538 | -189.04 | -2.0278 |
| 111 | -362.69 | -0.3361 | -362.51 | -0.1541 |
| 112 | -373.21 | -13.3655 | -372.15 | -12.3115 |
| 113 | 40.24 | -5.2258 | 46.02 | 0.5492 |
| 114 | -144.04 | 2.8612 | -142.24 | 4.6552 |
| 115 | -68.22 | -0.2797 | -67.48 | 0.4593 |
| 116 | 262.07 | -13.0819 | 264.98 | -10.1739 |
| 117 | -25.47 | -0.0167 | -25.49 | -0.0347 |
| 118 | 45.10 | -7.4662 | 45.90 | -6.6632 |
| 119 | 234.18 | -7.1880 | 235.95 | -5.4180 |
| 120 | 42.32 | -2.8501 | 50.55 | 5.3769 |
| 121 | -61.35 | -1.8978 | -60.86 | -1.4078 |
| 122 | 172.99 | -19.8775 | 173.88 | -18.9845 |
| 123 | -123.15 | 2.4197 | -121.58 | 3.9897 |
| 124 | -314.80 | -3.4124 | -314.81 | -3.4274 |
| 125 | 53.42 | -9.2020 | 59.75 | -2.8760 |
| 126 | 52.12 | -7.9246 | 53.29 | -6.7596 |
| 127 | -65.35 | -1.2456 | -65.43 | -1.3256 |
| 128 | -69.22 | -7.0381 | -66.22 | -4.0351 |
| 129 | -574.17 | -3.5493 | -575.32 | -4.7063 |
| 130 | -203.54 | -11.4319 | -202.20 | -10.0929 |
| 131 | -101.69 | -5.6874 | -100.34 | -4.3444 |
| 132 | -41.11 | -3.1965 | -40.96 | -3.0545 |
| 133 | 104.61 | -3.0355 | 108.36 | 0.7115 |
| 134 | -82.21 | -0.2697 | -81.94 | -0.0037 |
| 135 | 35.30 | -4.2054 | 37.93 | -1.5834 |
| 136 | 41.53 | -7.6499 | 42.00 | -7.1729 |
| 137 | -7.84 | -1.4924 | -7.43 | -1.0854 |
| 138 | 46.75 | -0.7176 | 50.92 | 3.4484 |
| 139 | -267.84 | -1.1428 | -266.71 | -0.0168 |
| 140 | 17.08 | -8.3129 | 17.85 | -7.5379 |
| 141 | -124.04 | -9.2453 | -121.97 | -7.1743 |
| 142 | -97.80 | -11.5361 | -96.80 | -10.5341 |
| 143 | -193.82 | -1.4070 | -192.66 | -0.2410 |
| 144 | 170.93 | -8.1247 | 173.63 | -5.4247 |
| 145 | -188.99 | -15.1017 | -188.51 | -14.6247 |
| 146 | -58.39 | -3.3850 | -55.07 | -0.0650 |
| 147 | -67.74 | 0.3216 | -67.04 | 1.0216 |
| 148 | -275.48 | -15.7110 | -275.57 | -15.7980 |
| 149 | -123.44 | -6.4396 | -121.68 | -4.6806 |
| 150 | -121.69 | -2.3199 | -120.13 | -0.7679 |
| 151 | -227.40 | -2.1963 | -227.07 | -1.8603 |
| 152 | 52.45 | -6.7337 | 53.81 | -5.3727 |
| 153 | 288.20 | -13.4508 | 290.48 | -11.1718 |
| 154 | -316.22 | -3.5643 | -316.57 | -3.9083 |
| 155 | -77.55 | -5.3175 | -72.74 | -0.5035 |
| 156 | -82.62 | -4.8328 | -81.95 | -4.1598 |
| 157 | -241.76 | -1.0770 | -241.84 | -1.1550 |
| 158 | -172.52 | -8.3999 | -172.11 | -7.9909 |
| 159 | 169.52 | -10.8676 | 172.69 | -7.6996 |
| 160 | 123.02 | -4.7971 | 125.70 | -2.1201 |
| 161 | -78.88 | 0.4743 | -76.78 | 2.5773 |
| 162 | -65.42 | -1.1696 | -65.51 | -1.2616 |
| 163 | -56.80 | -14.3210 | -55.62 | -13.1350 |
| 164 | 48.18 | -4.1097 | 49.65 | -2.6347 |
| 165 | -143.49 | -6.8617 | -141.53 | -4.8987 |
| MD | -4.83 | -2.62 | ||
| MAD | 5.12 | 4.10 | ||
| RMSD | 6.63 | 5.49 | ||
| max | 4.96 | 10.74 | ||
| min | -19.88 | -18.98 | ||