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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 124.66 | -4.3206 | 125.25 | -3.7350 |
| 2 | 9.05 | -1.1484 | 10.06 | -0.1350 |
| 3 | -73.29 | -8.7665 | -72.00 | -7.4780 |
| 4 | 57.92 | -6.2934 | 60.17 | -4.0479 |
| 5 | 104.75 | 1.4045 | 105.93 | 2.5844 |
| 6 | 90.46 | -4.3999 | 91.53 | -3.3284 |
| 7 | -83.02 | 0.7765 | -82.76 | 1.0291 |
| 8 | -89.97 | -2.1061 | -89.77 | -1.9046 |
| 9 | 97.95 | -3.9081 | 99.82 | -2.0343 |
| 10 | 68.20 | -5.2294 | 68.92 | -4.5112 |
| 11 | -70.49 | -0.5595 | -69.61 | 0.3133 |
| 12 | 5.29 | -1.0013 | 5.52 | -0.7772 |
| 13 | -9.01 | -1.2829 | -7.84 | -0.1143 |
| 14 | 210.90 | -1.9368 | 211.70 | -1.1354 |
| 15 | 162.93 | -4.8518 | 164.60 | -3.1837 |
| 16 | 69.35 | -1.3076 | 69.52 | -1.1290 |
| 17 | 86.49 | -7.3030 | 87.87 | -5.9263 |
| 18 | -4.61 | -2.4657 | -4.22 | -2.0816 |
| 19 | 74.46 | -5.3500 | 75.77 | -4.0399 |
| 20 | 315.65 | 0.5179 | 316.58 | 1.4526 |
| 21 | 136.81 | -8.5783 | 138.51 | -6.8699 |
| 22 | 79.58 | -2.4441 | 80.84 | -1.1841 |
| 23 | 31.10 | -2.3076 | 31.38 | -2.0305 |
| 24 | 156.46 | -10.1573 | 158.28 | -8.3419 |
| 25 | -35.74 | -0.9397 | -34.51 | 0.2877 |
| 26 | -56.80 | -2.8739 | -56.09 | -2.1715 |
| 27 | -66.75 | -2.4927 | -66.62 | -2.3577 |
| 28 | 230.51 | 2.2130 | 231.80 | 3.5068 |
| 29 | 139.31 | -2.2153 | 141.83 | 0.3048 |
| 30 | -0.79 | 4.4500 | 0.08 | 5.3173 |
| 31 | 201.54 | 2.1868 | 202.59 | 3.2372 |
| 32 | 334.85 | -11.9142 | 336.48 | -10.2875 |
| 33 | 248.97 | 2.1312 | 250.24 | 3.3994 |
| 34 | -4.41 | 5.3072 | -3.51 | 6.2008 |
| 35 | -10.01 | -5.0948 | -9.34 | -4.4266 |
| 36 | -34.99 | -0.5601 | -34.04 | 0.3854 |
| 37 | -207.33 | -7.9661 | -204.75 | -5.3934 |
| 38 | 39.74 | -1.9118 | 41.13 | -0.5236 |
| 39 | 22.82 | -2.7000 | 24.83 | -0.6886 |
| 40 | 133.26 | -11.7197 | 136.23 | -8.7524 |
| 41 | 276.18 | 3.0420 | 277.95 | 4.8191 |
| 42 | 317.13 | 1.0472 | 318.14 | 2.0605 |
| 43 | 21.53 | -10.3187 | 23.83 | -8.0238 |
| 44 | 2.84 | -0.9137 | 3.19 | -0.5584 |
| 45 | 63.80 | -1.7442 | 64.07 | -1.4712 |
| 46 | 30.31 | -6.3172 | 30.87 | -5.7512 |
| 47 | 48.84 | -0.6719 | 49.49 | -0.0302 |
| 48 | 90.21 | -6.1178 | 91.77 | -4.5529 |
| 49 | 86.08 | -7.4224 | 88.41 | -5.0917 |
| 50 | 60.43 | -2.1901 | 61.81 | -0.8132 |
| 51 | 89.85 | 1.5530 | 90.63 | 2.3354 |
| 52 | -20.72 | -8.0245 | -19.69 | -6.9945 |
| 53 | 40.94 | -7.0454 | 41.72 | -6.2585 |
| 54 | 5.18 | -11.7717 | 7.56 | -9.3835 |
| 55 | 427.61 | -6.0576 | 430.53 | -3.1311 |
| 56 | 249.83 | 1.3693 | 250.70 | 2.2441 |
| 57 | 63.96 | -1.3359 | 64.17 | -1.1257 |
| 58 | 14.35 | 1.1334 | 14.78 | 1.5593 |
| 59 | 48.80 | -1.0163 | 49.78 | -0.0362 |
| 60 | 285.18 | 3.0628 | 286.71 | 4.5842 |
| 61 | 90.20 | -6.7376 | 92.07 | -4.8695 |
| 62 | 1.66 | -0.5525 | 2.22 | 0.0151 |
| 63 | 324.82 | -6.2740 | 327.64 | -3.4569 |
| 64 | -47.44 | -2.0832 | -47.13 | -1.7752 |
| 65 | 179.68 | -5.6820 | 182.28 | -3.0786 |
| 66 | 6.36 | -1.5158 | 7.39 | -0.4843 |
| 67 | 130.49 | -3.2274 | 131.29 | -2.4296 |
| 68 | 104.89 | 1.1391 | 105.47 | 1.7255 |
| 69 | 206.62 | 5.3677 | 207.69 | 6.4379 |
| 70 | 62.38 | -0.2106 | 64.17 | 1.5726 |
| 71 | 89.63 | -5.6830 | 90.73 | -4.5842 |
| 72 | 143.07 | -5.8664 | 143.61 | -5.3283 |
| 73 | -41.33 | -3.8311 | -40.67 | -3.1635 |
| 74 | 9.45 | -7.9442 | 10.07 | -7.3227 |
| 75 | 33.72 | 1.1617 | 34.93 | 2.3760 |
| 76 | 64.38 | -1.1186 | 64.57 | -0.9225 |
| 77 | 93.19 | 1.5480 | 94.49 | 2.8534 |
| 78 | 216.99 | -8.2511 | 218.41 | -6.8316 |
| 79 | 141.29 | 1.7487 | 142.19 | 2.6553 |
| 80 | 32.81 | -4.4137 | 33.59 | -3.6275 |
| 81 | 83.90 | -2.9274 | 84.50 | -2.3238 |
| 82 | -122.54 | -2.0968 | -121.75 | -1.3083 |
| 83 | -172.35 | -3.2993 | -171.42 | -2.3683 |
| 84 | -19.29 | -0.9475 | -18.93 | -0.5824 |
| 85 | -125.13 | -7.4132 | -124.78 | -7.0631 |
| 86 | 5.33 | -1.0246 | 5.57 | -0.7883 |
| 87 | -61.56 | -7.1029 | -60.69 | -6.2243 |
| 88 | -408.18 | -13.2915 | -406.71 | -11.8277 |
| 89 | -206.71 | -6.5270 | -205.74 | -5.5639 |
| 90 | -108.12 | 0.8776 | -107.82 | 1.1767 |
| 91 | 28.46 | -9.2032 | 29.59 | -8.0732 |
| 92 | -9.12 | -1.2767 | -7.71 | 0.1296 |
| 93 | 18.76 | 1.3518 | 19.67 | 2.2614 |
| 94 | 37.49 | -7.1361 | 38.59 | -6.0336 |
| 95 | -354.93 | -13.1118 | -352.61 | -10.7912 |
| 96 | -93.00 | -5.2529 | -92.12 | -4.3669 |
| 97 | -136.33 | -4.8702 | -134.96 | -3.5015 |
| 98 | 173.48 | -8.1233 | 174.70 | -6.9028 |
| 99 | 63.50 | -4.3681 | 64.39 | -3.4731 |
| 100 | -100.99 | -2.1388 | -100.76 | -1.9054 |
| 101 | 17.48 | -2.9722 | 18.28 | -2.1764 |
| 102 | -13.37 | -2.8372 | -11.32 | -0.7938 |
| 103 | -174.54 | -2.8401 | -173.58 | -1.8795 |
| 104 | -213.26 | -5.3575 | -212.80 | -4.8942 |
| 105 | -107.73 | -0.4440 | -106.85 | 0.4338 |
| 106 | -103.99 | -3.0696 | -102.92 | -2.0025 |
| 107 | -119.85 | 4.9483 | -118.96 | 5.8399 |
| 108 | -136.01 | -10.0522 | -134.52 | -8.5626 |
| 109 | -6.96 | 1.5183 | -6.53 | 1.9475 |
| 110 | -191.79 | -4.7765 | -190.81 | -3.8007 |
| 111 | -367.67 | -5.3178 | -366.87 | -4.5206 |
| 112 | -376.21 | -16.3733 | -374.81 | -14.9704 |
| 113 | 39.44 | -6.0233 | 41.29 | -4.1721 |
| 114 | -146.40 | 0.4975 | -144.93 | 1.9710 |
| 115 | -70.02 | -2.0798 | -69.24 | -1.3000 |
| 116 | 269.77 | -5.3823 | 271.22 | -3.9352 |
| 117 | -25.66 | -0.2054 | -24.95 | 0.5035 |
| 118 | 45.33 | -7.2396 | 45.89 | -6.6767 |
| 119 | 241.16 | -0.2127 | 242.10 | 0.7311 |
| 120 | 43.48 | -1.6955 | 44.32 | -0.8503 |
| 121 | -62.28 | -2.8350 | -61.92 | -2.4666 |
| 122 | 177.45 | -15.4163 | 178.61 | -14.2540 |
| 123 | -121.93 | 3.6420 | -120.76 | 4.8073 |
| 124 | -320.60 | -9.2196 | -319.99 | -8.6019 |
| 125 | 54.30 | -8.3255 | 56.37 | -6.2546 |
| 126 | 54.23 | -5.8234 | 55.34 | -4.7055 |
| 127 | -66.58 | -2.4784 | -66.47 | -2.3733 |
| 128 | -69.37 | -7.1927 | -66.61 | -4.4317 |
| 129 | -584.18 | -13.5626 | -583.08 | -12.4608 |
| 130 | -203.97 | -11.8672 | -202.98 | -10.8769 |
| 131 | -102.03 | -6.0289 | -101.08 | -5.0829 |
| 132 | -40.43 | -2.5256 | -39.64 | -1.7276 |
| 133 | 109.27 | 1.6247 | 110.58 | 2.9342 |
| 134 | -83.40 | -1.4602 | -83.19 | -1.2561 |
| 135 | 39.17 | -0.3384 | 40.67 | 1.1648 |
| 136 | 41.98 | -7.1919 | 42.97 | -6.2028 |
| 137 | -7.66 | -1.3065 | -7.46 | -1.1115 |
| 138 | 48.79 | 1.3178 | 49.69 | 2.2186 |
| 139 | -271.65 | -4.9536 | -270.40 | -3.7044 |
| 140 | 17.62 | -7.7689 | 18.51 | -6.8806 |
| 141 | -123.72 | -8.9258 | -122.68 | -7.8797 |
| 142 | -97.27 | -10.9992 | -95.68 | -9.4171 |
| 143 | -195.18 | -2.7685 | -194.26 | -1.8417 |
| 144 | 174.76 | -4.2980 | 176.32 | -2.7402 |
| 145 | -188.52 | -14.6251 | -187.64 | -13.7460 |
| 146 | -59.17 | -4.1687 | -58.44 | -3.4391 |
| 147 | -68.59 | -0.5352 | -67.93 | 0.1293 |
| 148 | -278.09 | -18.3127 | -277.32 | -17.5414 |
| 149 | -122.75 | -5.7510 | -121.56 | -4.5622 |
| 150 | -123.52 | -4.1582 | -122.58 | -3.2099 |
| 151 | -229.62 | -4.4111 | -229.02 | -3.8132 |
| 152 | 54.59 | -4.5963 | 55.63 | -3.5591 |
| 153 | 294.76 | -6.8878 | 297.03 | -4.6221 |
| 154 | -320.59 | -7.9318 | -320.01 | -7.3547 |
| 155 | -79.78 | -7.5465 | -79.07 | -6.8340 |
| 156 | -83.81 | -6.0190 | -83.09 | -5.2975 |
| 157 | -244.39 | -3.7138 | -244.02 | -3.3420 |
| 158 | -174.99 | -10.8708 | -174.21 | -10.0886 |
| 159 | 174.41 | -5.9809 | 177.08 | -3.3125 |
| 160 | 126.83 | -0.9936 | 128.74 | 0.9170 |
| 161 | -78.69 | 0.6645 | -77.04 | 2.3174 |
| 162 | -66.67 | -2.4239 | -66.59 | -2.3413 |
| 163 | -54.30 | -11.8146 | -52.79 | -10.3093 |
| 164 | 49.94 | -2.3516 | 51.18 | -1.1106 |
| 165 | -146.19 | -9.5628 | -145.02 | -8.3934 |
| MD | -3.99 | -2.90 | ||
| MAD | 4.68 | 4.02 | ||
| RMSD | 5.98 | 5.19 | ||