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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 121.86 | -7.1209 | 122.99 | -5.9938 |
| 2 | 32.28 | 22.0819 | 33.94 | 23.7355 |
| 3 | -52.58 | 11.9377 | -50.77 | 13.7501 |
| 4 | 68.40 | 4.1850 | 71.51 | 7.2992 |
| 5 | 114.31 | 10.9714 | 116.30 | 12.9567 |
| 6 | 104.29 | 9.4290 | 105.97 | 11.1105 |
| 7 | -78.52 | 5.2770 | -77.76 | 6.0372 |
| 8 | -92.27 | -4.4130 | -91.85 | -3.9865 |
| 9 | 115.83 | 13.9721 | 118.39 | 16.5309 |
| 10 | 63.24 | -10.1911 | 64.34 | -9.0903 |
| 11 | -52.58 | 17.3458 | -51.11 | 18.8215 |
| 12 | 11.67 | 5.3738 | 12.08 | 5.7866 |
| 13 | 4.46 | 12.1877 | 6.41 | 14.1410 |
| 14 | 214.62 | 1.7839 | 215.90 | 3.0563 |
| 15 | 162.56 | -5.2206 | 165.09 | -2.6917 |
| 16 | 73.52 | 2.8669 | 73.87 | 3.2141 |
| 17 | 89.64 | -4.1562 | 92.13 | -1.6611 |
| 18 | -1.51 | 0.6269 | -0.82 | 1.3255 |
| 19 | 95.92 | 16.1152 | 97.90 | 18.0917 |
| 20 | 314.56 | -0.5705 | 315.98 | 0.8554 |
| 21 | 131.60 | -13.7824 | 134.06 | -11.3277 |
| 22 | 92.05 | 10.0308 | 94.10 | 12.0805 |
| 23 | 33.70 | 0.2946 | 34.20 | 0.7904 |
| 24 | 173.28 | 6.6607 | 175.81 | 9.1914 |
| 25 | -21.35 | 13.4466 | -19.43 | 15.3698 |
| 26 | -46.42 | 7.5006 | -45.34 | 8.5852 |
| 27 | -68.39 | -4.1287 | -68.07 | -3.8171 |
| 28 | 237.80 | 9.5109 | 239.84 | 11.5485 |
| 29 | 131.40 | -10.1184 | 134.91 | -6.6101 |
| 30 | 17.10 | 22.3362 | 18.50 | 23.7406 |
| 31 | 196.69 | -2.6671 | 198.47 | -0.8858 |
| 32 | 323.78 | -22.9865 | 325.99 | -20.7778 |
| 33 | 243.25 | -3.5889 | 245.46 | -1.3771 |
| 34 | -3.52 | 6.1961 | -2.06 | 7.6519 |
| 35 | -9.53 | -4.6162 | -8.56 | -3.6461 |
| 36 | -37.26 | -2.8258 | -35.85 | -1.4232 |
| 37 | -207.24 | -7.8802 | -203.65 | -4.2887 |
| 38 | 54.27 | 12.6159 | 56.40 | 14.7456 |
| 39 | 36.42 | 10.8967 | 39.37 | 13.8471 |
| 40 | 157.46 | 12.4818 | 161.78 | 16.7987 |
| 41 | 280.72 | 7.5817 | 283.06 | 9.9280 |
| 42 | 315.00 | -1.0855 | 316.48 | 0.4017 |
| 43 | 21.93 | -9.9145 | 25.29 | -6.5554 |
| 44 | 4.21 | 0.4622 | 4.84 | 1.0915 |
| 45 | 66.48 | 0.9332 | 66.93 | 1.3862 |
| 46 | 39.43 | 2.8054 | 40.19 | 3.5668 |
| 47 | 63.18 | 13.6611 | 64.33 | 14.8133 |
| 48 | 80.81 | -15.5147 | 83.22 | -13.1071 |
| 49 | 94.44 | 0.9323 | 97.69 | 4.1833 |
| 50 | 61.11 | -1.5085 | 63.40 | 0.7755 |
| 51 | 93.50 | 5.2085 | 94.98 | 6.6803 |
| 52 | -17.24 | -4.5499 | -15.61 | -2.9160 |
| 53 | 38.02 | -9.9616 | 39.29 | -8.6940 |
| 54 | 30.36 | 13.4088 | 33.93 | 16.9787 |
| 55 | 415.82 | -17.8452 | 420.28 | -13.3852 |
| 56 | 242.11 | -6.3497 | 243.76 | -4.6994 |
| 57 | 66.38 | 1.0860 | 66.67 | 1.3737 |
| 58 | 24.14 | 10.9183 | 24.79 | 11.5722 |
| 59 | 48.68 | -1.1310 | 50.78 | 0.9616 |
| 60 | 294.67 | 12.5458 | 296.85 | 14.7257 |
| 61 | 95.85 | -1.0914 | 98.78 | 1.8355 |
| 62 | 2.46 | 0.2515 | 3.46 | 1.2533 |
| 63 | 319.80 | -11.2954 | 324.18 | -6.9184 |
| 64 | -42.13 | 3.2225 | -41.53 | 3.8227 |
| 65 | 170.94 | -14.4171 | 174.78 | -10.5749 |
| 66 | 22.22 | 14.3434 | 23.73 | 15.8526 |
| 67 | 139.79 | 6.0789 | 141.05 | 7.3321 |
| 68 | 115.26 | 11.5147 | 116.37 | 12.6197 |
| 69 | 215.03 | 13.7816 | 216.95 | 15.7065 |
| 70 | 63.28 | 0.6893 | 65.83 | 3.2344 |
| 71 | 80.29 | -15.0276 | 81.89 | -13.4272 |
| 72 | 126.37 | -22.5691 | 127.35 | -21.5862 |
| 73 | -35.62 | 1.8874 | -34.64 | 2.8633 |
| 74 | 19.60 | 2.2043 | 20.51 | 3.1189 |
| 75 | 39.63 | 7.0748 | 41.66 | 9.1031 |
| 76 | 68.36 | 2.8609 | 68.70 | 3.1996 |
| 77 | 110.57 | 18.9288 | 112.62 | 20.9842 |
| 78 | 214.35 | -10.8898 | 216.62 | -8.6217 |
| 79 | 138.92 | -0.6202 | 140.75 | 1.2145 |
| 80 | 37.23 | 0.0063 | 38.33 | 1.1067 |
| 81 | 95.02 | 8.1977 | 96.16 | 9.3357 |
| 82 | -118.12 | 2.3166 | -116.92 | 3.5214 |
| 83 | -180.89 | -11.8379 | -179.46 | -10.4093 |
| 84 | -19.03 | -0.6819 | -18.49 | -0.1420 |
| 85 | -144.31 | -26.5919 | -143.38 | -25.6668 |
| 86 | 11.68 | 5.3212 | 12.12 | 5.7570 |
| 87 | -58.53 | -4.0650 | -57.32 | -2.8564 |
| 88 | -401.88 | -6.9967 | -399.82 | -4.9371 |
| 89 | -199.10 | 1.0826 | -197.68 | 2.4999 |
| 90 | -104.16 | 4.8348 | -103.31 | 5.6919 |
| 91 | 28.56 | -9.0990 | 30.31 | -7.3509 |
| 92 | -9.36 | -1.5170 | -7.45 | 0.3929 |
| 93 | 33.42 | 16.0195 | 34.82 | 17.4164 |
| 94 | 38.66 | -5.9588 | 40.47 | -4.1495 |
| 95 | -359.59 | -17.7702 | -356.46 | -14.6423 |
| 96 | -83.24 | 4.5086 | -81.95 | 5.8014 |
| 97 | -132.67 | -1.2111 | -130.66 | 0.7998 |
| 98 | 172.78 | -8.8289 | 174.97 | -6.6379 |
| 99 | 61.36 | -6.5024 | 62.77 | -5.1015 |
| 100 | -98.78 | 0.0704 | -98.36 | 0.4959 |
| 101 | 18.90 | -1.5542 | 20.47 | 0.0202 |
| 102 | -10.15 | 0.3841 | -7.33 | 3.1986 |
| 103 | -165.78 | 5.9122 | -164.32 | 7.3733 |
| 104 | -215.18 | -7.2834 | -214.40 | -6.4986 |
| 105 | -101.34 | 5.9474 | -100.00 | 7.2912 |
| 106 | -98.82 | 2.0973 | -97.13 | 3.7873 |
| 107 | -93.34 | 31.4608 | -92.01 | 32.7880 |
| 108 | -112.79 | 13.1743 | -110.74 | 15.2150 |
| 109 | 4.43 | 12.9020 | 5.18 | 13.6522 |
| 110 | -198.59 | -11.5803 | -197.22 | -10.2065 |
| 111 | -357.39 | 4.9622 | -356.08 | 6.2762 |
| 112 | -379.90 | -20.0576 | -377.94 | -18.1028 |
| 113 | 26.40 | -19.0709 | 29.13 | -16.3330 |
| 114 | -133.31 | 13.5908 | -131.03 | 15.8702 |
| 115 | -61.18 | 6.7634 | -59.83 | 8.1135 |
| 116 | 268.88 | -6.2785 | 271.20 | -3.9496 |
| 117 | -32.55 | -7.0899 | -31.35 | -5.8973 |
| 118 | 38.40 | -14.1677 | 39.35 | -13.2168 |
| 119 | 245.48 | 4.1072 | 247.01 | 5.6402 |
| 120 | 51.06 | 5.8843 | 52.65 | 7.4796 |
| 121 | -65.80 | -6.3483 | -65.21 | -5.7630 |
| 122 | 169.91 | -22.9513 | 171.71 | -21.1528 |
| 123 | -107.31 | 18.2578 | -105.59 | 19.9777 |
| 124 | -317.26 | -5.8725 | -315.98 | -4.5957 |
| 125 | 49.07 | -13.5523 | 52.01 | -10.6100 |
| 126 | 55.12 | -4.9255 | 56.78 | -3.2721 |
| 127 | -68.27 | -4.1680 | -67.97 | -3.8742 |
| 128 | -68.13 | -5.9535 | -64.28 | -2.0973 |
| 129 | -608.81 | -38.1958 | -606.95 | -36.3341 |
| 130 | -200.70 | -8.5944 | -199.29 | -7.1867 |
| 131 | -98.42 | -2.4177 | -96.96 | -0.9643 |
| 132 | -46.63 | -8.7205 | -45.35 | -7.4400 |
| 133 | 124.77 | 17.1200 | 126.72 | 19.0732 |
| 134 | -77.93 | 4.0071 | -77.51 | 4.4306 |
| 135 | 64.73 | 25.2213 | 67.13 | 27.6220 |
| 136 | 38.89 | -10.2903 | 40.53 | -8.6463 |
| 137 | -7.52 | -1.1703 | -7.13 | -0.7860 |
| 138 | 53.82 | 6.3510 | 55.20 | 7.7256 |
| 139 | -268.80 | -2.0997 | -266.97 | -0.2699 |
| 140 | 13.62 | -11.7669 | 15.19 | -10.1962 |
| 141 | -109.30 | 5.4934 | -107.75 | 7.0469 |
| 142 | -109.32 | -23.0523 | -106.80 | -20.5338 |
| 143 | -189.11 | 3.3058 | -187.72 | 4.6993 |
| 144 | 183.05 | 3.9863 | 185.58 | 6.5215 |
| 145 | -172.12 | 1.7696 | -170.84 | 3.0549 |
| 146 | -61.89 | -6.8839 | -60.90 | -5.8963 |
| 147 | -73.27 | -5.2097 | -72.01 | -3.9557 |
| 148 | -278.49 | -18.7114 | -277.29 | -17.5189 |
| 149 | -107.71 | 9.2867 | -105.96 | 11.0311 |
| 150 | -119.16 | 0.2076 | -117.84 | 1.5287 |
| 151 | -226.08 | -0.8686 | -224.94 | 0.2706 |
| 152 | 55.50 | -3.6844 | 57.20 | -1.9897 |
| 153 | 283.24 | -18.4136 | 286.61 | -15.0455 |
| 154 | -327.98 | -15.3235 | -326.97 | -14.3126 |
| 155 | -80.85 | -8.6207 | -79.90 | -7.6646 |
| 156 | -76.45 | 1.3366 | -75.11 | 2.6774 |
| 157 | -247.80 | -7.1238 | -247.24 | -6.5638 |
| 158 | -183.47 | -19.3438 | -182.20 | -18.0729 |
| 159 | 177.09 | -3.2988 | 181.04 | 0.6517 |
| 160 | 134.49 | 6.6697 | 137.36 | 9.5445 |
| 161 | -59.84 | 19.5188 | -57.24 | 22.1166 |
| 162 | -68.40 | -4.1486 | -68.13 | -3.8851 |
| 163 | -54.30 | -11.8195 | -52.14 | -9.6560 |
| 164 | 51.39 | -0.9021 | 53.46 | 1.1740 |
| 165 | -157.79 | -21.1604 | -156.04 | -19.4075 |
| MD | -0.49 | 1.20 | ||
| MAD | 8.62 | 8.62 | ||
| RMSD | 11.09 | 11.11 | ||