All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| HF | HF-D3 | HF-D3(BJ) | ||||
|---|---|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 110.78 | -18.2054 | 112.91 | -16.0744 | 114.88 | -14.0992 |
| 2 | 25.35 | 15.1547 | 28.42 | 18.2207 | 42.10 | 31.9014 |
| 3 | -139.30 | -74.7807 | -135.74 | -71.2188 | -111.62 | -47.1022 |
| 4 | 35.89 | -28.3269 | 42.07 | -22.1439 | 63.08 | -1.1328 |
| 5 | 114.25 | 10.9118 | 117.70 | 14.3632 | 127.02 | 23.6829 |
| 6 | 57.47 | -37.3969 | 60.71 | -34.1527 | 85.65 | -9.2148 |
| 7 | -69.07 | 14.7246 | -67.81 | 15.9814 | -70.24 | 13.5548 |
| 8 | -102.07 | -14.2093 | -101.33 | -13.4646 | -96.17 | -8.3091 |
| 9 | 59.38 | -42.4796 | 64.27 | -37.5896 | 83.34 | -18.5104 |
| 10 | 42.40 | -31.0355 | 44.50 | -28.9285 | 53.58 | -19.8557 |
| 11 | -87.86 | -17.9289 | -85.08 | -15.1562 | -71.90 | -1.9718 |
| 12 | -9.76 | -16.0527 | -9.02 | -15.3152 | -3.95 | -10.2406 |
| 13 | 16.25 | 23.9734 | 19.86 | 27.5919 | 25.08 | 32.8057 |
| 14 | 200.21 | -12.6284 | 202.64 | -10.1955 | 225.05 | 12.2090 |
| 15 | 143.51 | -24.2789 | 148.29 | -19.4917 | 157.93 | -9.8549 |
| 16 | 53.48 | -17.1695 | 54.06 | -16.5926 | 65.07 | -5.5851 |
| 17 | 63.70 | -30.0905 | 68.10 | -25.6942 | 87.76 | -6.0343 |
| 18 | -16.21 | -14.0664 | -14.98 | -12.8365 | -7.72 | -5.5806 |
| 19 | 66.89 | -12.9149 | 70.62 | -9.1851 | 103.31 | 23.5011 |
| 20 | 295.57 | -19.5600 | 298.14 | -16.9875 | 318.47 | 3.3367 |
| 21 | 105.64 | -39.7461 | 110.36 | -35.0246 | 128.79 | -16.5893 |
| 22 | 76.76 | -5.2614 | 80.70 | -1.3281 | 96.93 | 14.9015 |
| 23 | 22.74 | -10.6624 | 23.63 | -9.7790 | 34.41 | 1.0026 |
| 24 | 108.63 | -57.9923 | 113.68 | -52.9373 | 145.78 | -20.8376 |
| 25 | -16.32 | 18.4768 | -12.67 | 22.1310 | -4.70 | 30.1020 |
| 26 | -67.21 | -13.2838 | -65.12 | -11.1943 | -56.26 | -2.3323 |
| 27 | -76.48 | -12.2176 | -75.97 | -11.7107 | -74.91 | -10.6506 |
| 28 | 202.73 | -25.5642 | 206.62 | -21.6779 | 217.41 | -10.8886 |
| 29 | 147.24 | 5.7132 | 153.93 | 12.4036 | 162.30 | 20.7749 |
| 30 | -16.71 | -11.4676 | -14.22 | -8.9834 | -1.32 | 3.9169 |
| 31 | 205.93 | 6.5789 | 209.18 | 9.8306 | 208.99 | 9.6334 |
| 32 | 255.70 | -91.0694 | 259.83 | -86.9396 | 306.58 | -40.1842 |
| 33 | 257.49 | 10.6533 | 261.57 | 14.7335 | 258.03 | 11.1907 |
| 34 | 24.11 | 33.8294 | 26.78 | 36.4927 | 35.40 | 45.1201 |
| 35 | -22.54 | -17.6178 | -20.78 | -15.8583 | -13.13 | -8.2162 |
| 36 | -22.98 | 11.4482 | -20.36 | 14.0744 | -7.84 | 26.5883 |
| 37 | -215.01 | -15.6511 | -208.24 | -8.8800 | -207.82 | -8.4616 |
| 38 | 2.23 | -39.4227 | 6.48 | -35.1752 | 24.16 | -17.4931 |
| 39 | 36.96 | 11.4361 | 42.64 | 17.1193 | 57.54 | 32.0210 |
| 40 | 86.02 | -58.9535 | 94.46 | -50.5148 | 138.85 | -6.1250 |
| 41 | 267.31 | -5.8201 | 271.83 | -1.3050 | 295.92 | 22.7825 |
| 42 | 298.34 | -17.7414 | 301.07 | -15.0084 | 319.21 | 3.1280 |
| 43 | -9.90 | -41.7513 | -3.40 | -35.2527 | 14.55 | -17.2954 |
| 44 | -0.37 | -4.1176 | 0.87 | -2.8803 | 4.56 | 0.8086 |
| 45 | 49.91 | -15.6315 | 50.74 | -14.8062 | 60.58 | -4.9701 |
| 46 | -8.37 | -44.9896 | -6.89 | -43.5095 | 10.34 | -26.2786 |
| 47 | 51.53 | 2.0127 | 53.51 | 3.9938 | 79.37 | 29.8557 |
| 48 | 62.00 | -34.3254 | 66.66 | -29.6626 | 66.87 | -29.4583 |
| 49 | 62.37 | -31.1380 | 68.96 | -24.5474 | 88.83 | -4.6729 |
| 50 | 56.65 | -5.9738 | 61.16 | -1.4614 | 67.51 | 4.8880 |
| 51 | 76.04 | -12.2534 | 78.59 | -9.7073 | 98.02 | 9.7280 |
| 52 | -56.04 | -43.3492 | -53.01 | -40.3123 | -46.13 | -33.4378 |
| 53 | 3.87 | -44.1143 | 6.12 | -41.8593 | 6.66 | -41.3189 |
| 54 | -23.69 | -40.6392 | -16.84 | -33.7865 | 9.94 | -7.0064 |
| 55 | 423.70 | -9.9599 | 432.29 | -1.3732 | 450.90 | 17.2387 |
| 56 | 241.24 | -7.2215 | 244.11 | -4.3479 | 259.22 | 10.7622 |
| 57 | 50.04 | -15.2609 | 50.56 | -14.7364 | 60.48 | -4.8148 |
| 58 | -4.32 | -17.5462 | -3.06 | -16.2829 | 10.95 | -2.2717 |
| 59 | 51.09 | 1.2701 | 54.84 | 5.0285 | 52.00 | 2.1825 |
| 60 | 269.45 | -12.6675 | 273.81 | -8.3122 | 291.65 | 9.5250 |
| 61 | 71.91 | -25.0292 | 77.51 | -19.4295 | 90.36 | -6.5769 |
| 62 | 0.05 | -2.1578 | 1.89 | -0.3205 | 2.77 | 0.5583 |
| 63 | 305.80 | -25.2959 | 313.89 | -17.2041 | 323.15 | -7.9474 |
| 64 | -74.17 | -28.8102 | -73.19 | -27.8349 | -59.33 | -13.9695 |
| 65 | 153.32 | -32.0372 | 160.60 | -24.7532 | 167.01 | -18.3486 |
| 66 | -18.42 | -26.2997 | -15.50 | -23.3795 | 6.21 | -1.6629 |
| 67 | 96.90 | -36.8158 | 99.40 | -34.3146 | 119.16 | -14.5551 |
| 68 | 86.37 | -17.3773 | 88.35 | -15.3997 | 97.94 | -5.8063 |
| 69 | 199.60 | -1.6526 | 203.06 | 1.8147 | 213.01 | 11.7592 |
| 70 | 56.46 | -6.1386 | 61.32 | -1.2779 | 70.14 | 7.5496 |
| 71 | 62.30 | -33.0148 | 65.33 | -29.9878 | 65.65 | -29.6627 |
| 72 | 100.61 | -48.3245 | 102.28 | -46.6568 | 116.91 | -32.0303 |
| 73 | -69.44 | -31.9354 | -67.51 | -30.0064 | -60.46 | -22.9571 |
| 74 | -44.54 | -61.9323 | -42.76 | -60.1537 | -26.11 | -43.5005 |
| 75 | 12.65 | -19.9047 | 16.33 | -16.2260 | 23.79 | -8.7709 |
| 76 | 49.07 | -16.4253 | 49.64 | -15.8529 | 59.61 | -5.8868 |
| 77 | 61.00 | -30.6412 | 65.02 | -26.6148 | 78.44 | -13.1994 |
| 78 | 178.75 | -46.4854 | 182.93 | -42.3034 | 200.73 | -24.5032 |
| 79 | 146.65 | 7.1125 | 149.98 | 10.4400 | 151.42 | 11.8840 |
| 80 | 5.43 | -31.7930 | 7.60 | -29.6158 | 17.94 | -19.2823 |
| 81 | 85.52 | -1.3082 | 87.56 | 0.7364 | 107.20 | 20.3736 |
| 82 | -134.84 | -14.3952 | -132.51 | -12.0731 | -124.18 | -3.7427 |
| 83 | -180.90 | -11.8532 | -178.19 | -9.1382 | -178.05 | -9.0053 |
| 84 | -21.30 | -2.9608 | -20.21 | -1.8638 | -18.38 | -0.0343 |
| 85 | -92.55 | 25.1689 | -91.10 | 26.6138 | -104.91 | 12.8087 |
| 86 | -9.65 | -16.0040 | -8.87 | -15.2259 | -3.80 | -10.1555 |
| 87 | -107.43 | -52.9689 | -105.10 | -50.6387 | -96.12 | -41.6628 |
| 88 | -475.33 | -80.4456 | -471.27 | -76.3796 | -459.77 | -64.8873 |
| 89 | -252.58 | -52.3964 | -249.80 | -49.6247 | -239.34 | -39.1561 |
| 90 | -84.22 | 24.7773 | -82.95 | 26.0516 | -83.87 | 25.1276 |
| 91 | -0.62 | -38.2822 | 2.69 | -34.9764 | 9.42 | -28.2426 |
| 92 | -15.68 | -7.8399 | -12.02 | -4.1819 | -12.07 | -4.2294 |
| 93 | 31.83 | 14.4270 | 34.55 | 17.1467 | 55.83 | 38.4267 |
| 94 | 31.63 | -12.9955 | 34.94 | -9.6826 | 42.41 | -2.2117 |
| 95 | -382.12 | -40.3066 | -376.09 | -34.2692 | -363.22 | -21.4007 |
| 96 | -100.79 | -13.0369 | -98.25 | -10.5036 | -84.34 | 3.4078 |
| 97 | -127.93 | 3.5309 | -123.90 | 7.5598 | -115.28 | 16.1857 |
| 98 | 152.74 | -28.8653 | 156.82 | -24.7818 | 162.53 | -19.0743 |
| 99 | 49.72 | -18.1464 | 52.34 | -15.5294 | 56.11 | -11.7604 |
| 100 | -107.98 | -9.1252 | -107.20 | -8.3436 | -106.86 | -8.0044 |
| 101 | 26.88 | 6.4266 | 29.65 | 9.2018 | 31.66 | 11.2117 |
| 102 | -22.94 | -12.4119 | -17.46 | -6.9276 | -7.18 | 3.3465 |
| 103 | -177.11 | -5.4109 | -174.31 | -2.6159 | -164.21 | 7.4897 |
| 104 | -224.28 | -16.3751 | -222.81 | -14.9061 | -211.23 | -3.3250 |
| 105 | -122.76 | -15.4779 | -120.13 | -12.8435 | -111.43 | -4.1456 |
| 106 | -113.92 | -13.0010 | -110.81 | -9.8915 | -98.22 | 2.6923 |
| 107 | -117.35 | 7.4464 | -114.77 | 10.0294 | -97.61 | 27.1835 |
| 108 | -173.86 | -47.9041 | -169.79 | -43.8251 | -127.69 | -1.7276 |
| 109 | -14.88 | -6.4091 | -13.43 | -4.9503 | -5.73 | 2.7440 |
| 110 | -193.44 | -6.4225 | -190.84 | -3.8301 | -193.19 | -6.1814 |
| 111 | -361.14 | 1.2116 | -358.59 | 3.7627 | -357.61 | 4.7422 |
| 112 | -411.24 | -51.3960 | -407.42 | -47.5777 | -393.27 | -33.4319 |
| 113 | -0.53 | -45.9973 | 4.64 | -40.8280 | 16.91 | -28.5522 |
| 114 | -158.09 | -11.1929 | -153.78 | -6.8798 | -145.62 | 1.2754 |
| 115 | -118.94 | -50.9940 | -116.44 | -48.4947 | -108.37 | -40.4264 |
| 116 | 280.79 | 5.6359 | 285.19 | 10.0391 | 306.11 | 30.9534 |
| 117 | -19.83 | 5.6293 | -17.66 | 7.7996 | -20.29 | 5.1663 |
| 118 | 8.78 | -43.7826 | 10.57 | -41.9943 | 16.13 | -36.4351 |
| 119 | 269.41 | 28.0415 | 272.31 | 30.9439 | 276.66 | 35.2903 |
| 120 | 31.95 | -13.2271 | 34.90 | -10.2762 | 56.46 | 11.2839 |
| 121 | -67.81 | -8.3565 | -66.69 | -7.2431 | -65.21 | -5.7571 |
| 122 | 125.18 | -67.6860 | 128.69 | -64.1704 | 150.68 | -42.1852 |
| 123 | -115.90 | 9.6746 | -112.40 | 13.1658 | -100.52 | 25.0503 |
| 124 | -335.45 | -24.0606 | -333.10 | -21.7199 | -323.08 | -11.6947 |
| 125 | 32.19 | -30.4332 | 37.74 | -24.8793 | 59.97 | -2.6572 |
| 126 | 29.47 | -30.5823 | 32.73 | -27.3159 | 40.83 | -19.2225 |
| 127 | -76.08 | -11.9842 | -75.60 | -11.4960 | -74.62 | -10.5171 |
| 128 | -77.39 | -15.2110 | -70.07 | -7.8863 | -61.14 | 1.0445 |
| 129 | -631.78 | -61.1672 | -628.23 | -57.6180 | -639.70 | -69.0816 |
| 130 | -258.87 | -66.7636 | -256.18 | -64.0728 | -234.26 | -42.1484 |
| 131 | -96.76 | -0.7649 | -93.95 | 2.0453 | -81.98 | 14.0222 |
| 132 | -48.35 | -10.4385 | -46.01 | -8.1008 | -51.77 | -13.8659 |
| 133 | 120.28 | 12.6323 | 124.09 | 16.4414 | 145.01 | 37.3606 |
| 134 | -100.68 | -18.7378 | -99.91 | -17.9718 | -88.87 | -6.9305 |
| 135 | 21.88 | -17.6315 | 26.33 | -13.1769 | 61.21 | 21.7000 |
| 136 | 4.38 | -44.7982 | 7.42 | -41.7595 | 7.89 | -41.2844 |
| 137 | -11.43 | -5.0781 | -10.72 | -4.3743 | -7.76 | -1.4077 |
| 138 | 21.58 | -25.8893 | 24.17 | -23.2981 | 39.82 | -7.6490 |
| 139 | -273.72 | -7.0214 | -270.08 | -3.3845 | -265.21 | 1.4854 |
| 140 | -12.99 | -38.3771 | -10.11 | -35.4969 | -5.99 | -31.3822 |
| 141 | -159.35 | -44.5566 | -156.33 | -41.5312 | -136.55 | -21.7492 |
| 142 | -128.95 | -42.6832 | -124.17 | -37.9042 | -126.67 | -40.4065 |
| 143 | -198.55 | -6.1389 | -195.76 | -3.3450 | -188.54 | 3.8705 |
| 144 | 177.16 | -1.8988 | 181.94 | 2.8812 | 194.93 | 15.8752 |
| 145 | -274.15 | -100.2580 | -271.68 | -97.7911 | -252.76 | -78.8687 |
| 146 | -72.62 | -17.6165 | -70.76 | -15.7577 | -66.81 | -11.8016 |
| 147 | -75.33 | -7.2766 | -73.11 | -5.0578 | -73.03 | -4.9751 |
| 148 | -352.78 | -93.0093 | -350.54 | -90.7622 | -321.80 | -62.0279 |
| 149 | -159.06 | -42.0592 | -155.70 | -38.7011 | -134.27 | -17.2757 |
| 150 | -163.72 | -44.3548 | -161.17 | -41.8081 | -145.31 | -25.9406 |
| 151 | -250.46 | -25.2473 | -248.47 | -23.2654 | -248.19 | -22.9851 |
| 152 | 30.77 | -28.4172 | 34.02 | -25.1616 | 42.05 | -17.1323 |
| 153 | 278.95 | -22.7040 | 285.51 | -16.1402 | 292.65 | -9.0046 |
| 154 | -368.52 | -55.8634 | -366.61 | -53.9580 | -366.22 | -53.5614 |
| 155 | -115.21 | -42.9820 | -113.45 | -41.2160 | -103.72 | -31.4870 |
| 156 | -112.71 | -34.9253 | -110.35 | -32.5615 | -102.38 | -24.5941 |
| 157 | -264.93 | -24.2496 | -263.81 | -23.1316 | -264.34 | -23.6589 |
| 158 | -227.60 | -63.4772 | -225.10 | -60.9749 | -221.54 | -57.4154 |
| 159 | 171.46 | -8.9302 | 179.06 | -1.3303 | 196.61 | 16.2232 |
| 160 | 142.89 | 15.0687 | 148.53 | 20.7095 | 155.83 | 28.0143 |
| 161 | -83.64 | -4.2860 | -78.88 | 0.4755 | -71.72 | 7.6333 |
| 162 | -76.20 | -11.9549 | -75.82 | -11.5739 | -74.83 | -10.5802 |
| 163 | -90.25 | -47.7708 | -86.08 | -43.5937 | -77.02 | -34.5390 |
| 164 | 29.75 | -22.5403 | 33.73 | -18.5580 | 38.90 | -13.3887 |
| 165 | -192.73 | -56.0954 | -189.28 | -52.6528 | -185.30 | -48.6706 |
| MD | -21.08 | -17.88 | -7.04 | |||
| MAD | 25.12 | 23.09 | 18.08 | |||
| RMSD | 31.96 | 29.85 | 23.69 | |||