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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 116.34 | -12.6374 | 118.47 | -10.5135 |
| 2 | 19.94 | 9.7414 | 23.54 | 13.3375 |
| 3 | -57.83 | 6.6890 | -53.95 | 10.5713 |
| 4 | 56.67 | -7.5438 | 63.83 | -0.3813 |
| 5 | 104.59 | 1.2503 | 108.31 | 4.9663 |
| 6 | 94.40 | -0.4664 | 97.72 | 2.8547 |
| 7 | -76.77 | 7.0258 | -75.99 | 7.8043 |
| 8 | -91.34 | -3.4835 | -90.65 | -2.7863 |
| 9 | 105.49 | 3.6330 | 110.55 | 8.6918 |
| 10 | 57.09 | -16.3376 | 59.44 | -13.9946 |
| 11 | -61.37 | 8.5527 | -58.05 | 11.8718 |
| 12 | 7.74 | 1.4483 | 8.66 | 2.3686 |
| 13 | 1.62 | 9.3453 | 5.24 | 12.9711 |
| 14 | 203.16 | -9.6833 | 205.66 | -7.1847 |
| 15 | 151.68 | -16.1078 | 157.01 | -10.7752 |
| 16 | 69.38 | -1.2764 | 70.04 | -0.6086 |
| 17 | 82.70 | -11.0932 | 87.04 | -6.7562 |
| 18 | -2.87 | -0.7244 | -1.92 | 0.2223 |
| 19 | 86.56 | 6.7460 | 90.60 | 10.7885 |
| 20 | 304.99 | -10.1372 | 308.00 | -7.1271 |
| 21 | 128.52 | -16.8671 | 133.69 | -11.6947 |
| 22 | 80.07 | -1.9539 | 84.66 | 2.6363 |
| 23 | 31.48 | -1.9288 | 32.30 | -1.1104 |
| 24 | 160.79 | -5.8314 | 166.58 | -0.0380 |
| 25 | -29.36 | 5.4335 | -25.17 | 9.6238 |
| 26 | -52.01 | 1.9130 | -49.56 | 4.3646 |
| 27 | -67.03 | -2.7753 | -66.75 | -2.4891 |
| 28 | 224.31 | -3.9805 | 228.84 | 0.5473 |
| 29 | 124.27 | -17.2513 | 131.23 | -10.2954 |
| 30 | 5.84 | 11.0817 | 8.69 | 13.9272 |
| 31 | 192.75 | -6.6023 | 196.19 | -3.1639 |
| 32 | 310.62 | -36.1440 | 314.08 | -32.6843 |
| 33 | 238.78 | -8.0579 | 242.81 | -4.0313 |
| 34 | -5.86 | 3.8591 | -2.83 | 6.8860 |
| 35 | -9.94 | -5.0211 | -8.37 | -3.4564 |
| 36 | -36.94 | -2.5139 | -34.19 | 0.2397 |
| 37 | -202.80 | -3.4360 | -197.20 | 2.1596 |
| 38 | 41.51 | -0.1438 | 46.01 | 4.3526 |
| 39 | 32.25 | 6.7295 | 38.47 | 12.9434 |
| 40 | 141.87 | -3.1064 | 150.53 | 5.5534 |
| 41 | 265.80 | -7.3340 | 271.13 | -2.0058 |
| 42 | 305.58 | -10.5054 | 308.84 | -7.2476 |
| 43 | 16.28 | -15.5684 | 22.83 | -9.0232 |
| 44 | 2.17 | -1.5819 | 3.52 | -0.2289 |
| 45 | 62.71 | -2.8371 | 63.65 | -1.8999 |
| 46 | 35.82 | -0.8054 | 37.22 | 0.5987 |
| 47 | 54.26 | 4.7408 | 56.65 | 7.1296 |
| 48 | 76.52 | -19.8065 | 81.29 | -15.0377 |
| 49 | 83.79 | -9.7120 | 91.62 | -1.8819 |
| 50 | 56.10 | -6.5186 | 60.49 | -2.1329 |
| 51 | 83.85 | -4.4416 | 86.61 | -1.6826 |
| 52 | -19.21 | -6.5114 | -15.94 | -3.2504 |
| 53 | 35.22 | -12.7659 | 37.72 | -10.2598 |
| 54 | 17.45 | 0.4988 | 24.94 | 7.9929 |
| 55 | 406.16 | -27.5084 | 414.52 | -19.1464 |
| 56 | 235.45 | -13.0042 | 238.49 | -9.9715 |
| 57 | 62.86 | -2.4364 | 63.52 | -1.7761 |
| 58 | 15.91 | 2.6889 | 17.55 | 4.3270 |
| 59 | 46.22 | -3.5987 | 49.86 | 0.0442 |
| 60 | 279.28 | -2.8401 | 284.70 | 2.5819 |
| 61 | 87.83 | -9.1139 | 93.87 | -3.0698 |
| 62 | 0.96 | -1.2469 | 2.83 | 0.6217 |
| 63 | 312.07 | -19.0305 | 319.41 | -11.6911 |
| 64 | -46.66 | -1.3016 | -45.76 | -0.4064 |
| 65 | 162.35 | -23.0093 | 169.76 | -15.6008 |
| 66 | 10.63 | 2.7505 | 14.27 | 6.3974 |
| 67 | 129.15 | -4.5656 | 131.84 | -1.8725 |
| 68 | 106.07 | 2.3166 | 108.23 | 4.4825 |
| 69 | 202.47 | 1.2208 | 206.42 | 5.1719 |
| 70 | 57.70 | -4.8972 | 63.59 | 1.0006 |
| 71 | 76.67 | -18.6464 | 79.88 | -15.4327 |
| 72 | 122.51 | -26.4226 | 123.82 | -25.1124 |
| 73 | -38.73 | -1.2257 | -36.69 | 0.8157 |
| 74 | 16.83 | -0.5589 | 18.14 | 0.7499 |
| 75 | 31.42 | -1.1410 | 35.60 | 3.0403 |
| 76 | 64.49 | -1.0092 | 65.20 | -0.2941 |
| 77 | 97.00 | 5.3665 | 101.49 | 9.8520 |
| 78 | 203.74 | -21.4962 | 208.11 | -17.1289 |
| 79 | 134.45 | -5.0896 | 137.77 | -1.7703 |
| 80 | 33.94 | -3.2807 | 36.08 | -1.1392 |
| 81 | 87.74 | 0.9124 | 89.92 | 3.0933 |
| 82 | -120.39 | 0.0496 | -117.50 | 2.9414 |
| 83 | -174.71 | -5.6638 | -171.79 | -2.7393 |
| 84 | -19.32 | -0.9814 | -17.91 | 0.4338 |
| 85 | -133.59 | -15.8703 | -132.59 | -14.8700 |
| 86 | 7.72 | 1.3629 | 8.68 | 2.3245 |
| 87 | -60.21 | -5.7451 | -58.06 | -3.5988 |
| 88 | -400.87 | -5.9843 | -396.02 | -1.1371 |
| 89 | -199.26 | 0.9174 | -195.77 | 4.4105 |
| 90 | -105.33 | 3.6678 | -104.22 | 4.7771 |
| 91 | 21.37 | -16.2904 | 25.02 | -12.6390 |
| 92 | -10.16 | -2.3187 | -6.65 | 1.1948 |
| 93 | 24.16 | 6.7568 | 27.31 | 9.9037 |
| 94 | 31.93 | -12.6948 | 35.70 | -8.9234 |
| 95 | -351.73 | -9.9153 | -345.81 | -3.9960 |
| 96 | -85.40 | 2.3475 | -82.05 | 5.6946 |
| 97 | -133.11 | -1.6442 | -128.34 | 3.1181 |
| 98 | 162.08 | -19.5207 | 166.38 | -15.2201 |
| 99 | 55.85 | -12.0143 | 59.07 | -8.7990 |
| 100 | -97.82 | 1.0366 | -97.10 | 1.7515 |
| 101 | 11.65 | -8.7990 | 14.62 | -5.8339 |
| 102 | -16.52 | -5.9914 | -10.52 | 0.0104 |
| 103 | -170.75 | 0.9462 | -167.37 | 4.3241 |
| 104 | -209.54 | -1.6387 | -208.37 | -0.4669 |
| 105 | -105.00 | 2.2900 | -101.78 | 5.5042 |
| 106 | -101.51 | -0.5971 | -97.97 | 2.9436 |
| 107 | -103.96 | 20.8327 | -100.54 | 24.2556 |
| 108 | -125.51 | 0.4537 | -120.22 | 5.7405 |
| 109 | -2.47 | 6.0077 | -0.72 | 7.7526 |
| 110 | -192.70 | -5.6895 | -190.04 | -3.0300 |
| 111 | -351.95 | 10.4057 | -349.24 | 13.1179 |
| 112 | -377.39 | -17.5529 | -372.75 | -12.9084 |
| 113 | 27.32 | -18.1475 | 32.09 | -13.3749 |
| 114 | -136.20 | 10.7013 | -131.65 | 15.2447 |
| 115 | -68.26 | -0.3197 | -65.44 | 2.4985 |
| 116 | 255.04 | -20.1128 | 259.67 | -15.4831 |
| 117 | -30.39 | -4.9289 | -28.02 | -2.5645 |
| 118 | 33.97 | -18.5959 | 35.78 | -16.7909 |
| 119 | 235.98 | -5.3894 | 238.97 | -2.3984 |
| 120 | 42.77 | -2.4061 | 45.80 | 0.6236 |
| 121 | -63.94 | -4.4945 | -62.81 | -3.3659 |
| 122 | 161.39 | -31.4726 | 164.74 | -28.1231 |
| 123 | -116.33 | 9.2388 | -111.78 | 13.7878 |
| 124 | -309.51 | 1.8711 | -307.74 | 3.6452 |
| 125 | 44.99 | -17.6354 | 50.77 | -11.8538 |
| 126 | 48.56 | -11.4922 | 52.55 | -7.4953 |
| 127 | -66.85 | -2.7500 | -66.62 | -2.5167 |
| 128 | -69.58 | -7.4002 | -62.38 | -0.1982 |
| 129 | -589.42 | -18.8027 | -586.11 | -15.4932 |
| 130 | -200.19 | -8.0853 | -197.12 | -5.0111 |
| 131 | -99.09 | -3.0939 | -95.69 | 0.3073 |
| 132 | -42.93 | -5.0250 | -40.57 | -2.6578 |
| 133 | 112.66 | 5.0162 | 117.54 | 9.8884 |
| 134 | -81.08 | 0.8591 | -80.46 | 1.4824 |
| 135 | 46.00 | 6.4941 | 51.33 | 11.8195 |
| 136 | 35.56 | -13.6182 | 38.82 | -10.3597 |
| 137 | -7.84 | -1.4879 | -7.18 | -0.8283 |
| 138 | 44.33 | -3.1443 | 47.40 | -0.0735 |
| 139 | -268.43 | -1.7311 | -264.17 | 2.5280 |
| 140 | 9.53 | -15.8619 | 12.41 | -12.9818 |
| 141 | -117.60 | -2.8022 | -113.61 | 1.1847 |
| 142 | -111.79 | -25.5258 | -106.87 | -20.6061 |
| 143 | -191.14 | 1.2741 | -187.67 | 4.7445 |
| 144 | 176.84 | -2.2205 | 181.47 | 2.4110 |
| 145 | -172.16 | 1.7349 | -169.49 | 4.3995 |
| 146 | -60.56 | -5.5552 | -58.73 | -3.7288 |
| 147 | -72.17 | -4.1151 | -70.10 | -2.0425 |
| 148 | -274.69 | -14.9128 | -272.78 | -13.0095 |
| 149 | -117.55 | -0.5503 | -113.41 | 3.5834 |
| 150 | -122.12 | -2.7571 | -119.15 | 0.2152 |
| 151 | -223.65 | 1.5536 | -221.46 | 3.7475 |
| 152 | 47.03 | -12.1548 | 50.70 | -8.4849 |
| 153 | 274.99 | -26.6643 | 281.42 | -20.2357 |
| 154 | -320.14 | -7.4863 | -318.78 | -6.1218 |
| 155 | -79.53 | -7.2965 | -77.91 | -5.6756 |
| 156 | -77.38 | 0.4134 | -75.83 | 1.9540 |
| 157 | -242.36 | -1.6776 | -241.06 | -0.3819 |
| 158 | -182.39 | -18.2700 | -180.11 | -15.9917 |
| 159 | 164.18 | -16.2136 | 171.64 | -8.7524 |
| 160 | 127.67 | -0.1520 | 133.63 | 5.8090 |
| 161 | -70.03 | 9.3249 | -64.81 | 14.5431 |
| 162 | -66.91 | -2.6635 | -66.76 | -2.5117 |
| 163 | -58.91 | -16.4274 | -53.77 | -11.2822 |
| 164 | 43.75 | -8.5390 | 48.18 | -4.1112 |
| 165 | -155.65 | -19.0175 | -152.23 | -15.6016 |
| MD | -5.12 | -1.70 | ||
| MAD | 7.66 | 6.69 | ||
| RMSD | 10.52 | 9.07 | ||