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), root mean square (RMSD),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06HF | M06HF-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 132.68 | 3.6982 | 132.89 | 3.9137 |
| 2 | 10.66 | 0.4630 | 10.91 | 0.7135 |
| 3 | -73.44 | -8.9180 | -73.36 | -8.8409 |
| 4 | 75.50 | 11.2874 | 75.68 | 11.4601 |
| 5 | 139.96 | 45.1009 | 140.11 | 45.2482 |
| 6 | -69.83 | 13.9603 | -69.58 | 14.2101 |
| 7 | -85.96 | 1.9055 | -85.87 | 1.9919 |
| 8 | 153.00 | 51.1423 | 153.16 | 51.3044 |
| 9 | 77.54 | 4.1102 | 77.64 | 4.2133 |
| 10 | -58.32 | 11.6075 | -58.11 | 11.8125 |
| 11 | 4.49 | -1.8015 | 4.57 | -1.7182 |
| 12 | -1.73 | 5.9949 | -1.47 | 6.2622 |
| 13 | 179.93 | 12.1430 | 180.20 | 12.4196 |
| 14 | 106.53 | 12.7379 | 107.01 | 13.2185 |
| 15 | 9.15 | 11.2946 | 9.27 | 11.4151 |
| 16 | 76.79 | -3.0231 | 76.94 | -2.8674 |
| 17 | 328.90 | 13.7698 | 329.11 | 13.9774 |
| 18 | 178.94 | 33.5550 | 179.13 | 33.7411 |
| 19 | 87.01 | 4.9869 | 87.23 | 5.2042 |
| 20 | 36.27 | 2.8642 | 36.36 | 2.9573 |
| 21 | 168.55 | 1.9335 | 168.67 | 2.0462 |
| 22 | -39.59 | -4.7887 | -39.35 | -4.5501 |
| 23 | -45.40 | 8.5181 | -45.30 | 8.6182 |
| 24 | -59.76 | 4.4954 | -59.66 | 4.5991 |
| 25 | 236.51 | 8.2191 | 236.73 | 8.4382 |
| 26 | 169.06 | 27.5335 | 169.30 | 27.7780 |
| 27 | 14.17 | 19.4050 | 14.42 | 19.6583 |
| 28 | 213.10 | 13.7477 | 213.39 | 14.0365 |
| 29 | 430.43 | 83.6658 | 430.53 | 83.7625 |
| 30 | 254.19 | 7.3508 | 254.56 | 7.7205 |
| 31 | 9.76 | 19.4791 | 9.99 | 19.7029 |
| 32 | 1.23 | 6.1500 | 1.34 | 6.2614 |
| 33 | -26.53 | 7.9015 | -26.36 | 8.0682 |
| 34 | -172.70 | 26.6598 | -172.45 | 26.9072 |
| 35 | 74.53 | 32.8776 | 74.69 | 33.0360 |
| 36 | 19.80 | -5.7248 | 20.03 | -5.4971 |
| 37 | 181.32 | 36.3401 | 181.54 | 36.5661 |
| 38 | 336.58 | 63.4427 | 336.72 | 63.5820 |
| 39 | 329.64 | 13.5559 | 329.83 | 13.7428 |
| 40 | 41.79 | 9.9363 | 42.03 | 10.1826 |
| 41 | 4.55 | 0.7961 | 4.63 | 0.8803 |
| 42 | 58.75 | -6.7990 | 58.82 | -6.7296 |
| 43 | 51.86 | 15.2384 | 51.89 | 15.2691 |
| 44 | 47.31 | -2.2046 | 47.55 | -1.9665 |
| 45 | 134.66 | 38.3352 | 134.88 | 38.5519 |
| 46 | 107.25 | 13.7505 | 107.38 | 13.8734 |
| 47 | 60.61 | -2.0108 | 60.86 | -1.7634 |
| 48 | 102.76 | 14.4615 | 103.07 | 14.7786 |
| 49 | -17.90 | -5.2055 | -17.71 | -5.0117 |
| 50 | 53.55 | 5.5692 | 53.78 | 5.7957 |
| 51 | 47.38 | 30.4324 | 47.65 | 30.7012 |
| 52 | 445.27 | 11.6034 | 445.66 | 11.9934 |
| 53 | 259.72 | 11.2609 | 260.05 | 11.5924 |
| 54 | 58.61 | -6.6863 | 58.66 | -6.6391 |
| 55 | 22.49 | 9.2661 | 22.55 | 9.3305 |
| 56 | 41.88 | -7.9366 | 42.28 | -7.5384 |
| 57 | 301.52 | 19.3931 | 301.62 | 19.4974 |
| 58 | 107.55 | 10.6151 | 107.85 | 10.9099 |
| 59 | 2.05 | -0.1599 | 2.20 | -0.0100 |
| 60 | 371.99 | 40.8893 | 372.53 | 41.4347 |
| 61 | -11.26 | 34.0995 | -11.12 | 34.2382 |
| 62 | 197.20 | 11.8461 | 197.52 | 12.1576 |
| 63 | 32.22 | 24.3462 | 32.35 | 24.4718 |
| 64 | 147.16 | 13.4397 | 147.27 | 13.5579 |
| 65 | 111.48 | 7.7337 | 111.70 | 7.9500 |
| 66 | 213.88 | 12.6296 | 214.16 | 12.9168 |
| 67 | 90.42 | 27.8269 | 90.60 | 28.0060 |
| 68 | 133.44 | 38.1274 | 133.63 | 38.3136 |
| 69 | 178.57 | 29.6327 | 178.79 | 29.8488 |
| 70 | -29.99 | 7.5108 | -29.93 | 7.5773 |
| 71 | 25.54 | 8.1468 | 25.59 | 8.2033 |
| 72 | 45.65 | 13.0968 | 45.96 | 13.4027 |
| 73 | 61.36 | -4.1393 | 61.43 | -4.0649 |
| 74 | 102.70 | 11.0634 | 102.90 | 11.2661 |
| 75 | 271.35 | 46.1122 | 271.61 | 46.3759 |
| 76 | 145.72 | 6.1808 | 146.10 | 6.5639 |
| 77 | 44.70 | 7.4766 | 44.75 | 7.5283 |
| 78 | 89.29 | 2.4610 | 89.51 | 2.6839 |
| 79 | -111.89 | 8.5512 | -111.77 | 8.6674 |
| 80 | -159.76 | 9.2924 | -159.61 | 9.4374 |
| 81 | -17.33 | 1.0083 | -17.31 | 1.0334 |
| 82 | -114.67 | 3.0445 | -114.35 | 3.3633 |
| 83 | 4.60 | -1.7610 | 4.68 | -1.6745 |
| 84 | -47.82 | 6.6460 | -47.75 | 6.7149 |
| 85 | -402.83 | -7.9466 | -402.75 | -7.8655 |
| 86 | -201.39 | -1.2068 | -201.31 | -1.1319 |
| 87 | -104.74 | 4.2563 | -104.42 | 4.5801 |
| 88 | 49.92 | 12.2549 | 50.12 | 12.4580 |
| 89 | -4.88 | 2.9600 | -4.78 | 3.0640 |
| 90 | 37.59 | 20.1832 | 37.71 | 20.3014 |
| 91 | 46.59 | 1.9701 | 46.85 | 2.2278 |
| 92 | -337.82 | 4.0009 | -337.64 | 4.1759 |
| 93 | -83.99 | 3.7545 | -83.92 | 3.8283 |
| 94 | -127.72 | 3.7447 | -127.61 | 3.8500 |
| 95 | 182.69 | 1.0889 | 183.01 | 1.4060 |
| 96 | 78.45 | 10.5876 | 78.64 | 10.7698 |
| 97 | -102.15 | -3.3002 | -102.08 | -3.2230 |
| 98 | 3.06 | 13.5942 | 3.22 | 13.7523 |
| 99 | -154.64 | 17.0557 | -154.49 | 17.2036 |
| 100 | -180.54 | 27.3587 | -180.43 | 27.4678 |
| 101 | -98.64 | 8.6511 | -98.52 | 8.7646 |
| 102 | -94.34 | 6.5724 | -94.11 | 6.8075 |
| 103 | -113.69 | 11.1058 | -113.58 | 11.2128 |
| 104 | -113.28 | 12.6844 | -113.21 | 12.7526 |
| 105 | -3.30 | 5.1717 | -3.22 | 5.2533 |
| 106 | -186.31 | 0.7071 | -186.19 | 0.8182 |
| 107 | -373.14 | -10.7859 | -373.00 | -10.6460 |
| 108 | -356.07 | 3.7705 | -355.98 | 3.8596 |
| 109 | 51.89 | 6.4252 | 52.11 | 6.6476 |
| 110 | -114.85 | 32.0444 | -114.66 | 32.2440 |
| 111 | -68.50 | -0.5573 | -68.29 | -0.3490 |
| 112 | -12.00 | 13.4559 | -11.79 | 13.6661 |
| 113 | 58.29 | 5.7183 | 58.41 | 5.8406 |
| 114 | 253.13 | 11.7642 | 253.37 | 11.9997 |
| 115 | 50.77 | 5.5923 | 51.02 | 5.8481 |
| 116 | -54.01 | 5.4430 | -53.94 | 5.5110 |
| 117 | 226.65 | 33.7808 | 226.80 | 33.9309 |
| 118 | -120.48 | 5.0872 | -120.39 | 5.1832 |
| 119 | -300.27 | 11.1191 | -300.06 | 11.3251 |
| 120 | 61.19 | -1.4281 | 61.46 | -1.1629 |
| 121 | 68.33 | 8.2818 | 68.45 | 8.3957 |
| 122 | -59.43 | 4.6734 | -59.34 | 4.7627 |
| 123 | -58.80 | 3.3816 | -58.53 | 3.6461 |
| 124 | -595.32 | -24.7079 | -595.12 | -24.5002 |
| 125 | -162.29 | 29.8212 | -162.21 | 29.8934 |
| 126 | -94.18 | 1.8218 | -94.04 | 1.9547 |
| 127 | -31.40 | 6.5099 | -31.19 | 6.7156 |
| 128 | 102.32 | -5.3299 | 102.49 | -5.1567 |
| 129 | -61.83 | 20.1124 | -61.74 | 20.1954 |
| 130 | 53.13 | 13.6234 | 53.41 | 13.8959 |
| 131 | 54.66 | 5.4798 | 54.88 | 5.7010 |
| 132 | -2.96 | 3.3925 | -2.89 | 3.4563 |
| 133 | 52.46 | 4.9927 | 52.63 | 5.1554 |
| 134 | -264.96 | 1.7362 | -264.82 | 1.8792 |
| 135 | 32.92 | 7.5303 | 33.17 | 7.7867 |
| 136 | -127.12 | -12.3190 | -127.00 | -12.1999 |
| 137 | -81.32 | 4.9433 | -81.03 | 5.2418 |
| 138 | -180.44 | 11.9722 | -180.36 | 12.0500 |
| 139 | 181.32 | 2.2580 | 181.63 | 2.5672 |
| 140 | -190.71 | -16.8171 | -190.63 | -16.7429 |
| 141 | -41.22 | 13.7853 | -41.17 | 13.8326 |
| 142 | -30.21 | 37.8424 | -29.98 | 38.0765 |
| 143 | -238.67 | 21.1022 | -238.57 | 21.2089 |
| 144 | -120.26 | -3.2632 | -120.11 | -3.1118 |
| 145 | -81.46 | 37.9081 | -81.39 | 37.9783 |
| 146 | -227.09 | -1.8791 | -226.85 | -1.6462 |
| 147 | 67.16 | 7.9733 | 67.37 | 8.1835 |
| 148 | 312.14 | 10.4855 | 312.42 | 10.7673 |
| 149 | -298.20 | 14.4575 | -298.05 | 14.6085 |
| 150 | -44.95 | 27.2833 | -44.91 | 27.3254 |
| 151 | -53.84 | 23.9466 | -53.58 | 24.2068 |
| 152 | -246.20 | -5.5169 | -246.16 | -5.4831 |
| 153 | -132.84 | 31.2813 | -132.73 | 31.3960 |
| 154 | 193.80 | 13.4083 | 194.05 | 13.6566 |
| 155 | 116.95 | -10.8711 | 117.20 | -10.6236 |
| 156 | -82.20 | -2.8477 | -81.83 | -2.4779 |
| 157 | -59.62 | 4.6288 | -59.51 | 4.7418 |
| 158 | -32.94 | 9.5415 | -32.82 | 9.6645 |
| 159 | 57.40 | 5.1151 | 57.63 | 5.3431 |
| 160 | -119.33 | 17.3024 | -119.20 | 17.4307 |
| 161 | RMS= | 18.19 | RMS= | 18.30 |
| 162 | RMS= | 18.19 | RMS= | 18.30 |
| 163 | RMS= | 18.19 | RMS= | 18.30 |
| 164 | RMS= | 18.19 | RMS= | 18.30 |
| 165 | RMS= | 18.19 | RMS= | 18.30 |
| MD | 10.76 | 10.94 | ||
| MAD | 12.89 | 13.01 | ||
| RMSD | 18.19 | 18.30 | ||