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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 612.78 | 5.7626 | 612.85 | 5.8310 |
| 2 | 414.57 | 3.5994 | 414.58 | 3.6089 |
| 3 | 474.63 | 3.6591 | 474.63 | 3.6649 |
| 4 | 711.84 | -1.2385 | 711.91 | -1.1661 |
| 5 | 343.20 | -0.5460 | 343.21 | -0.5443 |
| 6 | 500.94 | -1.0955 | 500.98 | -1.0575 |
| 7 | 481.00 | -1.2802 | 481.03 | -1.2483 |
| 8 | 474.44 | -0.1875 | 474.46 | -0.1689 |
| 9 | 579.78 | -2.5188 | 579.82 | -2.4805 |
| 10 | 262.60 | 3.8154 | 262.60 | 3.8163 |
| 11 | 222.14 | -2.7157 | 222.14 | -2.7154 |
| 12 | 291.98 | -4.5505 | 291.99 | -4.5437 |
| 13 | 434.55 | -3.7278 | 434.57 | -3.7092 |
| 14 | 129.70 | -5.0219 | 129.70 | -5.0193 |
| 15 | 146.39 | -5.9807 | 146.41 | -5.9617 |
| 16 | 419.92 | -11.0501 | 419.96 | -11.0134 |
| 17 | 540.93 | 5.0365 | 541.07 | 5.1798 |
| 18 | 308.68 | 18.1048 | 308.69 | 18.1054 |
| 19 | 257.82 | -2.7995 | 257.82 | -2.7971 |
| 20 | 345.97 | -0.9660 | 345.98 | -0.9587 |
| 21 | 341.90 | 6.1514 | 341.90 | 6.1534 |
| 22 | 284.69 | 3.9074 | 284.69 | 3.9101 |
| 23 | 208.04 | -0.7447 | 208.04 | -0.7416 |
| 24 | 169.68 | 1.3214 | 169.69 | 1.3255 |
| 25 | 235.94 | 1.5944 | 235.95 | 1.6037 |
| 26 | 229.81 | 4.5433 | 229.83 | 4.5578 |
| 27 | 181.00 | 3.6445 | 181.01 | 3.6466 |
| 28 | 311.21 | -1.4354 | 311.26 | -1.3933 |
| 29 | 286.40 | 0.9494 | 286.40 | 0.9537 |
| 30 | 127.58 | -0.5441 | 127.58 | -0.5413 |
| 31 | 124.86 | -1.5301 | 124.87 | -1.5247 |
| 32 | 99.87 | -1.5920 | 99.87 | -1.5899 |
| 33 | 107.22 | -2.2669 | 107.22 | -2.2669 |
| 34 | 106.15 | -1.0567 | 106.15 | -1.0567 |
| 35 | 140.52 | -1.1248 | 140.52 | -1.1248 |
| 36 | 230.14 | -2.8349 | 230.14 | -2.8348 |
| 37 | 84.30 | 0.0843 | 84.30 | 0.0843 |
| 38 | 192.44 | 1.6972 | 192.44 | 1.6978 |
| 39 | 307.70 | -0.1661 | 307.70 | -0.1650 |
| 40 | 419.67 | -0.7525 | 419.67 | -0.7510 |
| 41 | 268.10 | 1.9373 | 268.10 | 1.9386 |
| 42 | 405.36 | -0.1582 | 405.38 | -0.1390 |
| 43 | 294.81 | -3.2075 | 294.81 | -3.2071 |
| 44 | 126.70 | -20.3249 | 126.70 | -20.3249 |
| 45 | 222.35 | -6.1325 | 222.35 | -6.1325 |
| 46 | 258.99 | -0.7422 | 258.99 | -0.7422 |
| 47 | 178.63 | -2.7240 | 178.63 | -2.7240 |
| 48 | 149.63 | -3.1183 | 149.63 | -3.1183 |
| 49 | 120.11 | -0.7111 | 120.11 | -0.7110 |
| 50 | 50.28 | -2.8020 | 50.28 | -2.8020 |
| 51 | 33.50 | -5.5363 | 33.50 | -5.5363 |
| 52 | 244.65 | 2.3795 | 244.65 | 2.3819 |
| 53 | 87.32 | -0.4120 | 87.32 | -0.4120 |
| 54 | 182.13 | -1.7802 | 182.13 | -1.7797 |
| 55 | 106.24 | -1.2625 | 106.24 | -1.2625 |
| 56 | 125.00 | -1.4747 | 125.00 | -1.4747 |
| 57 | 65.17 | -0.2758 | 65.17 | -0.2758 |
| 58 | 61.97 | -0.8323 | 61.97 | -0.8323 |
| 59 | 119.15 | 1.5580 | 119.15 | 1.5580 |
| 60 | 105.20 | 0.9528 | 105.20 | 0.9529 |
| 61 | 60.25 | 0.4992 | 60.25 | 0.4993 |
| 62 | 5.03 | 2.3576 | 5.03 | 2.3599 |
| 63 | 60.72 | -6.7366 | 60.72 | -6.7366 |
| 64 | 85.78 | 0.7944 | 85.78 | 0.7944 |
| 65 | 286.02 | 4.7277 | 286.02 | 4.7302 |
| 66 | 92.13 | -13.1104 | 92.13 | -13.1104 |
| 67 | 184.28 | 1.7619 | 184.28 | 1.7619 |
| 68 | 82.38 | -0.7245 | 82.38 | -0.7245 |
| 69 | 181.12 | -1.4711 | 181.12 | -1.4710 |
| 70 | 310.85 | -2.5722 | 310.85 | -2.5710 |
| 71 | 154.24 | -4.4084 | 154.24 | -4.4074 |
| 72 | 75.89 | 2.3158 | 75.89 | 2.3159 |
| 73 | 215.53 | 2.3564 | 215.55 | 2.3792 |
| 74 | 162.87 | -0.9063 | 162.87 | -0.9063 |
| 75 | 124.13 | 1.5130 | 124.13 | 1.5132 |
| 76 | 76.40 | 2.4843 | 76.40 | 2.4843 |
| 77 | 328.77 | 3.8151 | 328.78 | 3.8322 |
| 78 | 191.27 | -1.7799 | 191.27 | -1.7799 |
| 79 | 143.22 | 0.5084 | 143.22 | 0.5085 |
| 80 | 169.55 | -2.6663 | 169.55 | -2.6663 |
| 81 | 108.64 | 2.8209 | 108.64 | 2.8209 |
| 82 | 135.37 | 2.6521 | 135.37 | 2.6522 |
| 83 | 309.28 | 0.1757 | 309.28 | 0.1846 |
| 84 | 361.33 | 1.4046 | 361.34 | 1.4062 |
| 85 | 446.97 | 0.8864 | 446.99 | 0.9105 |
| 86 | 562.35 | -1.7466 | 562.39 | -1.7084 |
| 87 | 437.25 | -2.1943 | 437.26 | -2.1808 |
| 88 | 280.30 | 0.8790 | 280.30 | 0.8805 |
| 89 | 375.40 | 0.7398 | 375.40 | 0.7430 |
| 90 | 398.05 | 7.9067 | 398.05 | 7.9082 |
| 91 | 202.02 | -3.8685 | 202.02 | -3.8679 |
| 92 | 229.50 | 1.6176 | 229.50 | 1.6185 |
| 93 | 274.58 | 3.7294 | 274.58 | 3.7312 |
| 94 | 137.11 | -10.3233 | 137.11 | -10.3225 |
| 95 | 173.56 | -1.9736 | 173.56 | -1.9729 |
| 96 | 264.63 | -4.4563 | 264.64 | -4.4523 |
| 97 | 87.86 | -5.9241 | 87.86 | -5.9225 |
| 98 | 164.24 | -1.9928 | 164.24 | -1.9918 |
| 99 | 166.46 | 1.3326 | 166.47 | 1.3353 |
| MD | -0.59 | -0.58 | ||
| MAD | 2.97 | 2.97 | ||
| RMSD | 4.43 | 4.43 | ||