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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 121.62 | -7.3631 | 122.47 | -6.5095 |
| 2 | 7.01 | -3.1862 | 8.45 | -1.7518 |
| 3 | -71.14 | -6.6223 | -69.37 | -4.8520 |
| 4 | 55.35 | -8.8684 | 58.43 | -5.7867 |
| 5 | 101.16 | -2.1796 | 102.86 | -0.4825 |
| 6 | 89.91 | -4.9539 | 91.41 | -3.4528 |
| 7 | -82.34 | 1.4526 | -81.91 | 1.8808 |
| 8 | -88.28 | -0.4185 | -87.97 | -0.1110 |
| 9 | 97.38 | -4.4713 | 99.95 | -1.9057 |
| 10 | 66.58 | -6.8483 | 67.59 | -5.8448 |
| 11 | -69.66 | 0.2662 | -68.41 | 1.5165 |
| 12 | 5.26 | -1.0374 | 5.58 | -0.7098 |
| 13 | -10.08 | -2.3573 | -8.42 | -0.6889 |
| 14 | 207.38 | -5.4620 | 208.50 | -4.3411 |
| 15 | 159.12 | -8.6643 | 161.45 | -6.3311 |
| 16 | 68.69 | -1.9659 | 68.96 | -1.6976 |
| 17 | 84.39 | -9.4058 | 86.39 | -7.4013 |
| 18 | -4.42 | -2.2784 | -3.86 | -1.7174 |
| 19 | 71.72 | -8.0855 | 73.56 | -6.2547 |
| 20 | 311.51 | -3.6161 | 312.83 | -2.2978 |
| 21 | 133.27 | -12.1131 | 135.63 | -9.7533 |
| 22 | 76.48 | -5.5442 | 78.26 | -3.7612 |
| 23 | 30.84 | -2.5668 | 31.24 | -2.1645 |
| 24 | 153.10 | -13.5211 | 155.59 | -11.0320 |
| 25 | -37.72 | -2.9244 | -36.00 | -1.1980 |
| 26 | -56.90 | -2.9751 | -55.91 | -1.9919 |
| 27 | -65.51 | -1.2506 | -65.30 | -1.0425 |
| 28 | 226.82 | -1.4725 | 228.64 | 0.3495 |
| 29 | 134.78 | -6.7419 | 138.25 | -3.2744 |
| 30 | -0.91 | 4.3326 | 0.33 | 5.5660 |
| 31 | 198.58 | -0.7691 | 200.09 | 0.7346 |
| 32 | 331.73 | -15.0351 | 333.96 | -12.8067 |
| 33 | 244.78 | -2.0606 | 246.60 | -0.2403 |
| 34 | -5.09 | 4.6256 | -3.82 | 5.8959 |
| 35 | -9.61 | -4.6961 | -8.68 | -3.7657 |
| 36 | -35.86 | -1.4313 | -34.55 | -0.1163 |
| 37 | -203.24 | -3.8756 | -199.70 | -0.3412 |
| 38 | 38.99 | -2.6623 | 40.92 | -0.7307 |
| 39 | 20.87 | -4.6508 | 23.66 | -1.8582 |
| 40 | 131.12 | -13.8616 | 135.22 | -9.7570 |
| 41 | 271.75 | -1.3870 | 274.16 | 1.0237 |
| 42 | 313.06 | -3.0196 | 314.48 | -1.6075 |
| 43 | 18.61 | -13.2406 | 21.79 | -10.0619 |
| 44 | 2.51 | -1.2423 | 3.02 | -0.7322 |
| 45 | 62.46 | -3.0844 | 62.85 | -2.6953 |
| 46 | 30.07 | -6.5556 | 30.84 | -5.7839 |
| 47 | 47.47 | -2.0415 | 48.42 | -1.0948 |
| 48 | 89.42 | -6.9110 | 91.60 | -4.7226 |
| 49 | 83.33 | -10.1683 | 86.53 | -6.9755 |
| 50 | 58.13 | -4.4880 | 60.08 | -2.5439 |
| 51 | 89.06 | 0.7607 | 90.22 | 1.9238 |
| 52 | -21.33 | -8.6402 | -19.88 | -7.1869 |
| 53 | 40.59 | -7.3980 | 41.70 | -6.2824 |
| 54 | 4.12 | -12.8290 | 7.45 | -9.5024 |
| 55 | 419.52 | -14.1418 | 423.60 | -10.0609 |
| 56 | 246.70 | -1.7570 | 248.00 | -0.4559 |
| 57 | 62.64 | -2.6616 | 62.92 | -2.3783 |
| 58 | 13.45 | 0.2285 | 14.05 | 0.8244 |
| 59 | 47.20 | -2.6155 | 48.69 | -1.1231 |
| 60 | 279.44 | -2.6825 | 281.54 | -0.5852 |
| 61 | 87.79 | -9.1478 | 90.42 | -6.5169 |
| 62 | 1.33 | -0.8775 | 2.16 | -0.0526 |
| 63 | 320.16 | -10.9381 | 324.12 | -6.9770 |
| 64 | -47.02 | -1.6576 | -46.55 | -1.1957 |
| 65 | 176.01 | -9.3476 | 179.63 | -5.7274 |
| 66 | 5.42 | -2.4553 | 6.86 | -1.0180 |
| 67 | 128.35 | -5.3688 | 129.46 | -4.2538 |
| 68 | 103.35 | -0.3991 | 104.21 | 0.4617 |
| 69 | 201.85 | 0.5980 | 203.41 | 2.1605 |
| 70 | 60.65 | -1.9459 | 63.11 | 0.5199 |
| 71 | 88.98 | -6.3335 | 90.49 | -4.8217 |
| 72 | 141.40 | -7.5327 | 142.18 | -6.7524 |
| 73 | -40.29 | -2.7863 | -39.37 | -1.8637 |
| 74 | 10.77 | -6.6169 | 11.63 | -5.7575 |
| 75 | 32.52 | -0.0340 | 34.26 | 1.7070 |
| 76 | 63.81 | -1.6853 | 64.10 | -1.3999 |
| 77 | 90.03 | -1.6056 | 91.86 | 0.2252 |
| 78 | 214.64 | -10.5951 | 216.65 | -8.5839 |
| 79 | 137.90 | -1.6324 | 139.27 | -0.2695 |
| 80 | 32.88 | -4.3391 | 33.96 | -3.2601 |
| 81 | 81.73 | -5.0957 | 82.61 | -4.2126 |
| 82 | -121.45 | -1.0133 | -120.35 | 0.0909 |
| 83 | -168.97 | 0.0746 | -167.68 | 1.3713 |
| 84 | -19.45 | -1.1052 | -18.94 | -0.6007 |
| 85 | -123.97 | -6.2536 | -123.40 | -5.6827 |
| 86 | 5.28 | -1.0741 | 5.63 | -0.7276 |
| 87 | -60.26 | -5.7973 | -59.06 | -4.5941 |
| 88 | -405.53 | -10.6443 | -403.52 | -8.6336 |
| 89 | -204.60 | -4.4234 | -203.27 | -3.0894 |
| 90 | -108.82 | 0.1772 | -108.31 | 0.6855 |
| 91 | 28.03 | -9.6285 | 29.62 | -8.0443 |
| 92 | -9.23 | -1.3895 | -7.31 | 0.5321 |
| 93 | 16.25 | -1.1505 | 17.52 | 0.1190 |
| 94 | 34.27 | -10.3515 | 35.84 | -8.7803 |
| 95 | -352.78 | -10.9610 | -349.61 | -7.7930 |
| 96 | -93.99 | -6.2417 | -92.76 | -5.0138 |
| 97 | -136.78 | -5.3225 | -134.89 | -3.4293 |
| 98 | 168.58 | -13.0292 | 170.34 | -11.2603 |
| 99 | 61.03 | -6.8385 | 62.29 | -5.5807 |
| 100 | -98.68 | 0.1763 | -98.34 | 0.5130 |
| 101 | 13.78 | -6.6748 | 14.97 | -5.4870 |
| 102 | -14.47 | -3.9400 | -11.67 | -1.1448 |
| 103 | -173.45 | -1.7528 | -172.12 | -0.4182 |
| 104 | -209.73 | -1.8299 | -209.07 | -1.1672 |
| 105 | -107.01 | 0.2793 | -105.78 | 1.5047 |
| 106 | -103.70 | -2.7861 | -102.19 | -1.2767 |
| 107 | -119.84 | 4.9555 | -118.60 | 6.1977 |
| 108 | -138.06 | -12.0952 | -136.02 | -10.0606 |
| 109 | -8.14 | 0.3346 | -7.53 | 0.9476 |
| 110 | -190.07 | -3.0538 | -188.72 | -1.7088 |
| 111 | -362.69 | -0.3361 | -361.56 | 0.7916 |
| 112 | -373.21 | -13.3655 | -371.28 | -11.4393 |
| 113 | 40.24 | -5.2258 | 42.81 | -2.6554 |
| 114 | -144.04 | 2.8612 | -141.98 | 4.9226 |
| 115 | -68.22 | -0.2797 | -67.11 | 0.8376 |
| 116 | 262.07 | -13.0819 | 264.12 | -11.0362 |
| 117 | -25.47 | -0.0167 | -24.46 | 0.9940 |
| 118 | 45.10 | -7.4662 | 45.90 | -6.6658 |
| 119 | 234.18 | -7.1880 | 235.51 | -5.8624 |
| 120 | 42.32 | -2.8501 | 43.56 | -1.6116 |
| 121 | -61.35 | -1.8978 | -60.83 | -1.3808 |
| 122 | 172.99 | -19.8775 | 174.61 | -18.2569 |
| 123 | -123.15 | 2.4197 | -121.54 | 4.0291 |
| 124 | -314.80 | -3.4124 | -313.88 | -2.4915 |
| 125 | 53.42 | -9.2020 | 56.27 | -6.3497 |
| 126 | 52.12 | -7.9246 | 53.68 | -6.3720 |
| 127 | -65.35 | -1.2456 | -65.17 | -1.0735 |
| 128 | -69.22 | -7.0381 | -65.42 | -3.2384 |
| 129 | -574.17 | -3.5493 | -572.60 | -1.9815 |
| 130 | -203.54 | -11.4319 | -202.17 | -10.0667 |
| 131 | -101.69 | -5.6874 | -100.37 | -4.3689 |
| 132 | -41.11 | -3.1965 | -39.98 | -2.0702 |
| 133 | 104.61 | -3.0355 | 106.43 | -1.2191 |
| 134 | -82.21 | -0.2697 | -81.90 | 0.0367 |
| 135 | 35.30 | -4.2054 | 37.44 | -2.0695 |
| 136 | 41.53 | -7.6499 | 42.94 | -6.2373 |
| 137 | -7.84 | -1.4924 | -7.55 | -1.2032 |
| 138 | 46.75 | -0.7176 | 48.01 | 0.5411 |
| 139 | -267.84 | -1.1428 | -266.11 | 0.5853 |
| 140 | 17.08 | -8.3129 | 18.36 | -7.0267 |
| 141 | -124.04 | -9.2453 | -122.59 | -7.7886 |
| 142 | -97.80 | -11.5361 | -95.57 | -9.3037 |
| 143 | -193.82 | -1.4070 | -192.54 | -0.1204 |
| 144 | 170.93 | -8.1247 | 173.14 | -5.9169 |
| 145 | -188.99 | -15.1017 | -187.77 | -13.8849 |
| 146 | -58.39 | -3.3850 | -57.39 | -2.3854 |
| 147 | -67.74 | 0.3216 | -66.75 | 1.3030 |
| 148 | -275.48 | -15.7110 | -274.40 | -14.6287 |
| 149 | -123.44 | -6.4396 | -121.79 | -4.7923 |
| 150 | -121.69 | -2.3199 | -120.38 | -1.0175 |
| 151 | -227.40 | -2.1963 | -226.52 | -1.3103 |
| 152 | 52.45 | -6.7337 | 53.92 | -5.2652 |
| 153 | 288.20 | -13.4508 | 291.35 | -10.3017 |
| 154 | -316.22 | -3.5643 | -315.40 | -2.7403 |
| 155 | -77.55 | -5.3175 | -76.58 | -4.3438 |
| 156 | -82.62 | -4.8328 | -81.58 | -3.7861 |
| 157 | -241.76 | -1.0770 | -241.24 | -0.5622 |
| 158 | -172.52 | -8.3999 | -171.42 | -7.2951 |
| 159 | 169.52 | -10.8676 | 173.22 | -7.1667 |
| 160 | 123.02 | -4.7971 | 125.66 | -2.1556 |
| 161 | -78.88 | 0.4743 | -76.55 | 2.8101 |
| 162 | -65.42 | -1.1696 | -65.27 | -1.0255 |
| 163 | -56.80 | -14.3210 | -54.73 | -12.2444 |
| 164 | 48.18 | -4.1097 | 49.95 | -2.3413 |
| 165 | -143.49 | -6.8617 | -141.87 | -5.2444 |
| MD | -4.83 | -3.29 | ||
| MAD | 5.12 | 3.94 | ||
| RMSD | 6.63 | 5.32 | ||