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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 121.28 | -7.7018 | 122.50 | -6.4824 |
| 2 | 35.81 | 25.6066 | 37.76 | 27.5581 |
| 3 | -66.13 | -1.6091 | -63.83 | 0.6895 |
| 4 | 69.85 | 5.6330 | 73.83 | 9.6178 |
| 5 | 113.05 | 9.7057 | 115.39 | 12.0443 |
| 6 | 94.63 | -0.2285 | 96.65 | 1.7850 |
| 7 | -80.19 | 3.6039 | -79.48 | 4.3124 |
| 8 | -99.13 | -11.2667 | -98.67 | -10.8128 |
| 9 | 98.98 | -2.8761 | 102.29 | 0.4344 |
| 10 | 63.26 | -10.1667 | 64.60 | -8.8294 |
| 11 | -61.11 | 8.8137 | -59.40 | 10.5307 |
| 12 | 9.63 | 3.3377 | 10.09 | 3.8009 |
| 13 | 10.41 | 18.1367 | 12.69 | 20.4222 |
| 14 | 206.10 | -6.7385 | 207.61 | -5.2274 |
| 15 | 161.13 | -6.6553 | 164.23 | -3.5516 |
| 16 | 72.48 | 1.8269 | 72.87 | 2.2134 |
| 17 | 88.11 | -5.6859 | 90.93 | -2.8621 |
| 18 | -6.48 | -4.3368 | -5.69 | -3.5478 |
| 19 | 101.63 | 21.8190 | 104.06 | 24.2486 |
| 20 | 315.57 | 0.4425 | 317.33 | 2.2026 |
| 21 | 130.42 | -14.9683 | 133.50 | -11.8797 |
| 22 | 97.67 | 15.6475 | 100.09 | 18.0667 |
| 23 | 32.19 | -1.2162 | 32.75 | -0.6521 |
| 24 | 174.66 | 8.0354 | 177.88 | 11.2581 |
| 25 | -23.33 | 11.4656 | -21.01 | 13.7844 |
| 26 | -51.18 | 2.7411 | -49.87 | 4.0541 |
| 27 | -72.86 | -8.6036 | -72.54 | -8.2864 |
| 28 | 232.77 | 4.4799 | 235.22 | 6.9283 |
| 29 | 134.11 | -7.4167 | 138.60 | -2.9171 |
| 30 | 11.08 | 16.3185 | 12.76 | 17.9997 |
| 31 | 196.89 | -2.4657 | 198.96 | -0.3947 |
| 32 | 309.47 | -37.2948 | 312.34 | -34.4228 |
| 33 | 245.90 | -0.9353 | 248.43 | 1.5911 |
| 34 | -6.35 | 3.3643 | -4.62 | 5.0926 |
| 35 | -12.72 | -7.7973 | -11.49 | -6.5731 |
| 36 | -35.80 | -1.3744 | -34.07 | 0.3640 |
| 37 | -219.04 | -19.6754 | -214.44 | -15.0841 |
| 38 | 45.88 | 4.2265 | 48.45 | 6.7947 |
| 39 | 40.53 | 15.0114 | 44.21 | 18.6854 |
| 40 | 145.85 | 0.8755 | 151.24 | 6.2582 |
| 41 | 277.02 | 3.8812 | 280.10 | 6.9645 |
| 42 | 315.77 | -0.3083 | 317.64 | 1.5552 |
| 43 | 20.93 | -10.9180 | 25.11 | -6.7399 |
| 44 | 3.52 | -0.2281 | 4.23 | 0.4806 |
| 45 | 67.51 | 1.9643 | 68.04 | 2.4968 |
| 46 | 29.99 | -6.6295 | 30.98 | -5.6396 |
| 47 | 65.60 | 16.0845 | 66.93 | 17.4126 |
| 48 | 72.71 | -23.6113 | 75.63 | -20.6934 |
| 49 | 94.62 | 1.1145 | 98.75 | 5.2461 |
| 50 | 62.55 | -0.0733 | 65.19 | 2.5721 |
| 51 | 89.73 | 1.4326 | 91.38 | 3.0870 |
| 52 | -19.88 | -7.1854 | -17.92 | -5.2246 |
| 53 | 37.32 | -10.6661 | 38.83 | -9.1499 |
| 54 | 14.73 | -2.2177 | 19.13 | 2.1830 |
| 55 | 427.06 | -6.6086 | 432.48 | -1.1799 |
| 56 | 243.38 | -5.0745 | 245.23 | -3.2242 |
| 57 | 67.45 | 2.1518 | 67.82 | 2.5199 |
| 58 | 20.70 | 7.4791 | 21.49 | 8.2734 |
| 59 | 49.70 | -0.1108 | 51.91 | 2.0924 |
| 60 | 293.12 | 11.0030 | 295.86 | 13.7380 |
| 61 | 96.38 | -0.5592 | 99.91 | 2.9701 |
| 62 | 1.66 | -0.5446 | 2.81 | 0.6028 |
| 63 | 311.27 | -19.8293 | 316.58 | -14.5200 |
| 64 | -50.17 | -4.8125 | -49.50 | -4.1459 |
| 65 | 172.00 | -13.3598 | 176.77 | -8.5852 |
| 66 | 8.09 | 0.2104 | 9.98 | 2.0995 |
| 67 | 136.91 | 3.1936 | 138.40 | 4.6861 |
| 68 | 112.12 | 8.3708 | 113.34 | 9.5957 |
| 69 | 212.09 | 10.8465 | 214.29 | 13.0379 |
| 70 | 62.62 | 0.0302 | 65.84 | 3.2508 |
| 71 | 72.41 | -22.9034 | 74.40 | -20.9126 |
| 72 | 122.64 | -26.2923 | 123.75 | -25.1874 |
| 73 | -42.39 | -4.8833 | -41.17 | -3.6718 |
| 74 | 2.60 | -14.7922 | 3.73 | -13.6617 |
| 75 | 34.06 | 1.5076 | 36.45 | 3.8946 |
| 76 | 67.08 | 1.5806 | 67.47 | 1.9772 |
| 77 | 103.16 | 11.5174 | 105.61 | 13.9729 |
| 78 | 204.16 | -21.0808 | 206.87 | -18.3632 |
| 79 | 137.83 | -1.7090 | 139.80 | 0.2674 |
| 80 | 33.03 | -4.1910 | 34.43 | -2.7919 |
| 81 | 98.07 | 11.2435 | 99.33 | 12.5008 |
| 82 | -124.04 | -3.5974 | -122.57 | -2.1290 |
| 83 | -185.20 | -16.1476 | -183.47 | -14.4182 |
| 84 | -19.07 | -0.7275 | -18.41 | -0.0641 |
| 85 | -141.05 | -23.3308 | -140.14 | -22.4203 |
| 86 | 9.65 | 3.2884 | 10.14 | 3.7781 |
| 87 | -72.34 | -17.8739 | -70.78 | -16.3198 |
| 88 | -411.46 | -16.5733 | -408.85 | -13.9622 |
| 89 | -207.99 | -7.8096 | -206.23 | -6.0550 |
| 90 | -104.51 | 4.4920 | -103.68 | 5.3219 |
| 91 | 24.58 | -13.0779 | 26.71 | -10.9574 |
| 92 | -10.11 | -2.2666 | -7.63 | 0.2090 |
| 93 | 41.00 | 23.5920 | 42.69 | 25.2851 |
| 94 | 40.50 | -4.1178 | 42.65 | -1.9745 |
| 95 | -365.23 | -23.4132 | -361.16 | -19.3433 |
| 96 | -78.19 | 9.5548 | -76.58 | 11.1670 |
| 97 | -131.53 | -0.0704 | -129.04 | 2.4162 |
| 98 | 175.42 | -6.1814 | 177.90 | -3.7064 |
| 99 | 60.42 | -7.4441 | 62.11 | -5.7542 |
| 100 | -104.00 | -5.1459 | -103.52 | -4.6722 |
| 101 | 17.41 | -3.0396 | 19.13 | -1.3225 |
| 102 | -12.82 | -2.2868 | -9.21 | 1.3242 |
| 103 | -174.55 | -2.8568 | -172.78 | -1.0812 |
| 104 | -225.97 | -18.0696 | -225.06 | -17.1591 |
| 105 | -108.33 | -1.0391 | -106.70 | 0.5908 |
| 106 | -101.70 | -0.7824 | -99.66 | 1.2527 |
| 107 | -99.48 | 25.3126 | -97.84 | 26.9527 |
| 108 | -114.82 | 11.1425 | -112.20 | 13.7630 |
| 109 | 2.37 | 10.8422 | 3.22 | 11.6910 |
| 110 | -200.72 | -13.7081 | -198.97 | -11.9569 |
| 111 | -362.86 | -0.5052 | -361.33 | 1.0287 |
| 112 | -387.53 | -27.6840 | -385.03 | -25.1880 |
| 113 | 18.47 | -26.9980 | 21.86 | -23.6046 |
| 114 | -149.47 | -2.5728 | -146.72 | 0.1829 |
| 115 | -73.81 | -5.8692 | -72.26 | -4.3211 |
| 116 | 279.14 | 3.9858 | 281.91 | 6.7547 |
| 117 | -35.59 | -10.1337 | -34.20 | -8.7421 |
| 118 | 36.19 | -16.3778 | 37.29 | -15.2786 |
| 119 | 253.97 | 12.6036 | 255.77 | 14.4061 |
| 120 | 47.64 | 2.4633 | 49.40 | 4.2219 |
| 121 | -68.51 | -9.0567 | -67.81 | -8.3603 |
| 122 | 168.77 | -24.0905 | 170.94 | -21.9257 |
| 123 | -110.99 | 14.5848 | -108.87 | 16.6998 |
| 124 | -333.07 | -21.6890 | -331.73 | -20.3438 |
| 125 | 43.49 | -19.1343 | 47.21 | -15.4087 |
| 126 | 53.32 | -6.7309 | 55.36 | -4.6869 |
| 127 | -72.65 | -8.5451 | -72.37 | -8.2666 |
| 128 | -69.11 | -6.9259 | -64.17 | -1.9916 |
| 129 | -637.74 | -67.1225 | -635.59 | -64.9715 |
| 130 | -210.19 | -18.0861 | -208.41 | -16.3065 |
| 131 | -95.29 | 0.7137 | -93.53 | 2.4703 |
| 132 | -49.35 | -11.4432 | -47.83 | -9.9170 |
| 133 | 129.22 | 21.5753 | 131.62 | 23.9770 |
| 134 | -86.47 | -4.5368 | -86.03 | -4.0891 |
| 135 | 67.31 | 27.8047 | 70.20 | 30.6897 |
| 136 | 37.96 | -11.2125 | 39.90 | -9.2802 |
| 137 | -7.43 | -1.0798 | -7.01 | -0.6638 |
| 138 | 50.29 | 2.8202 | 51.97 | 4.4987 |
| 139 | -281.53 | -14.8326 | -279.26 | -12.5635 |
| 140 | 6.71 | -18.6792 | 8.50 | -16.8873 |
| 141 | -114.52 | 0.2737 | -112.60 | 2.1953 |
| 142 | -110.84 | -24.5763 | -107.83 | -21.5663 |
| 143 | -194.62 | -2.2084 | -192.92 | -0.5074 |
| 144 | 188.98 | 9.9182 | 191.97 | 12.9147 |
| 145 | -179.06 | -5.1721 | -177.46 | -3.5736 |
| 146 | -69.37 | -14.3665 | -68.08 | -13.0792 |
| 147 | -78.29 | -10.2364 | -76.90 | -8.8403 |
| 148 | -294.70 | -34.9250 | -293.25 | -33.4788 |
| 149 | -114.33 | 2.6652 | -112.16 | 4.8333 |
| 150 | -137.70 | -18.3302 | -136.01 | -16.6417 |
| 151 | -229.80 | -4.5951 | -228.54 | -3.3287 |
| 152 | 49.56 | -9.6288 | 51.55 | -7.6353 |
| 153 | 287.47 | -14.1843 | 291.63 | -10.0267 |
| 154 | -347.31 | -34.6510 | -346.17 | -33.5083 |
| 155 | -98.49 | -26.2557 | -97.24 | -25.0037 |
| 156 | -90.23 | -12.4450 | -88.75 | -10.9605 |
| 157 | -254.77 | -14.0908 | -254.09 | -13.4100 |
| 158 | -198.69 | -34.5623 | -197.19 | -33.0681 |
| 159 | 186.03 | 5.6385 | 190.91 | 10.5183 |
| 160 | 143.26 | 15.4416 | 146.76 | 18.9405 |
| 161 | -66.50 | 12.8599 | -63.35 | 16.0032 |
| 162 | -72.79 | -8.5469 | -72.55 | -8.3025 |
| 163 | -50.61 | -8.1312 | -47.90 | -5.4147 |
| 164 | 46.43 | -5.8579 | 48.85 | -3.4390 |
| 165 | -172.22 | -35.5937 | -170.09 | -33.4551 |
| MD | -4.32 | -2.27 | ||
| MAD | 10.33 | 10.05 | ||
| RMSD | 14.21 | 13.76 | ||