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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 608.57 | 1.5545 | 608.58 | 1.5636 |
| 2 | 413.38 | 2.4087 | 413.38 | 2.4093 |
| 3 | 474.41 | 3.4388 | 474.41 | 3.4392 |
| 4 | 709.49 | -3.5948 | 709.49 | -3.5894 |
| 5 | 341.76 | -1.9921 | 341.76 | -1.9920 |
| 6 | 499.57 | -2.4750 | 499.57 | -2.4719 |
| 7 | 480.75 | -1.5340 | 480.75 | -1.5318 |
| 8 | 472.93 | -1.6985 | 472.93 | -1.6973 |
| 9 | 579.74 | -2.5619 | 579.74 | -2.5593 |
| 10 | 259.01 | 0.2264 | 259.01 | 0.2265 |
| 11 | 223.52 | -1.3397 | 223.52 | -1.3396 |
| 12 | 293.29 | -3.2419 | 293.29 | -3.2415 |
| 13 | 436.46 | -1.8199 | 436.46 | -1.8188 |
| 14 | 123.17 | -11.5463 | 123.17 | -11.5462 |
| 15 | 137.27 | -15.0984 | 137.27 | -15.0971 |
| 16 | 423.94 | -7.0328 | 423.94 | -7.0304 |
| 17 | 529.34 | -6.5543 | 529.37 | -6.5155 |
| 18 | 307.56 | 16.9838 | 307.56 | 16.9838 |
| 19 | 252.98 | -7.6416 | 252.98 | -7.6414 |
| 20 | 337.18 | -9.7639 | 337.18 | -9.7634 |
| 21 | 336.15 | 0.4038 | 336.15 | 0.4039 |
| 22 | 280.23 | -0.5473 | 280.23 | -0.5471 |
| 23 | 202.14 | -6.6375 | 202.14 | -6.6373 |
| 24 | 163.45 | -4.9144 | 163.45 | -4.9142 |
| 25 | 223.41 | -10.9383 | 223.41 | -10.9377 |
| 26 | 228.56 | 3.2947 | 228.57 | 3.2956 |
| 27 | 176.20 | -1.1568 | 176.20 | -1.1567 |
| 28 | 310.85 | -1.7989 | 310.85 | -1.7963 |
| 29 | 285.04 | -0.4076 | 285.04 | -0.4073 |
| 30 | 121.49 | -6.6305 | 121.49 | -6.6303 |
| 31 | 121.08 | -5.3067 | 121.08 | -5.3064 |
| 32 | 101.23 | -0.2307 | 101.23 | -0.2306 |
| 33 | 106.84 | -2.6544 | 106.84 | -2.6544 |
| 34 | 106.12 | -1.0895 | 106.12 | -1.0895 |
| 35 | 139.02 | -2.6188 | 139.02 | -2.6188 |
| 36 | 230.20 | -2.7701 | 230.20 | -2.7701 |
| 37 | 82.96 | -1.2592 | 82.96 | -1.2592 |
| 38 | 192.26 | 1.5172 | 192.26 | 1.5173 |
| 39 | 305.92 | -1.9507 | 305.92 | -1.9506 |
| 40 | 417.66 | -2.7633 | 417.66 | -2.7632 |
| 41 | 266.04 | -0.1228 | 266.04 | -0.1228 |
| 42 | 403.75 | -1.7711 | 403.75 | -1.7688 |
| 43 | 295.25 | -2.7652 | 295.25 | -2.7652 |
| 44 | 117.75 | -29.2729 | 117.75 | -29.2729 |
| 45 | 226.19 | -2.2860 | 226.19 | -2.2860 |
| 46 | 259.00 | -0.7251 | 259.00 | -0.7251 |
| 47 | 176.43 | -4.9216 | 176.43 | -4.9216 |
| 48 | 151.36 | -1.3902 | 151.36 | -1.3902 |
| 49 | 121.13 | 0.3096 | 121.13 | 0.3096 |
| 50 | 50.63 | -2.4546 | 50.63 | -2.4546 |
| 51 | 33.06 | -5.9841 | 33.06 | -5.9841 |
| 52 | 242.60 | 0.3262 | 242.60 | 0.3264 |
| 53 | 87.40 | -0.3318 | 87.40 | -0.3318 |
| 54 | 181.83 | -2.0837 | 181.83 | -2.0836 |
| 55 | 105.72 | -1.7816 | 105.72 | -1.7816 |
| 56 | 125.67 | -0.7977 | 125.67 | -0.7977 |
| 57 | 64.67 | -0.7833 | 64.67 | -0.7833 |
| 58 | 62.39 | -0.4076 | 62.39 | -0.4076 |
| 59 | 120.11 | 2.5153 | 120.11 | 2.5153 |
| 60 | 104.73 | 0.4838 | 104.73 | 0.4838 |
| 61 | 59.37 | -0.3795 | 59.37 | -0.3795 |
| 62 | 2.32 | -0.3463 | 2.32 | -0.3462 |
| 63 | 60.56 | -6.9032 | 60.56 | -6.9032 |
| 64 | 84.21 | -0.7830 | 84.21 | -0.7830 |
| 65 | 282.64 | 1.3466 | 282.64 | 1.3467 |
| 66 | 85.88 | -19.3553 | 85.88 | -19.3553 |
| 67 | 183.45 | 0.9268 | 183.45 | 0.9268 |
| 68 | 82.96 | -0.1438 | 82.96 | -0.1438 |
| 69 | 180.46 | -2.1271 | 180.46 | -2.1271 |
| 70 | 311.23 | -2.1875 | 311.23 | -2.1874 |
| 71 | 154.77 | -3.8755 | 154.77 | -3.8755 |
| 72 | 72.88 | -0.6855 | 72.88 | -0.6855 |
| 73 | 208.32 | -4.8539 | 208.32 | -4.8524 |
| 74 | 163.90 | 0.1211 | 163.90 | 0.1211 |
| 75 | 123.59 | 0.9652 | 123.59 | 0.9652 |
| 76 | 74.47 | 0.5531 | 74.47 | 0.5531 |
| 77 | 320.80 | -4.1503 | 320.80 | -4.1492 |
| 78 | 190.79 | -2.2574 | 190.79 | -2.2574 |
| 79 | 143.92 | 1.2075 | 143.92 | 1.2075 |
| 80 | 168.82 | -3.4031 | 168.82 | -3.4031 |
| 81 | 110.45 | 4.6291 | 110.45 | 4.6291 |
| 82 | 133.48 | 0.7593 | 133.48 | 0.7593 |
| 83 | 309.70 | 0.5992 | 309.70 | 0.5998 |
| 84 | 358.51 | -1.4154 | 358.51 | -1.4153 |
| 85 | 444.77 | -1.3051 | 444.78 | -1.3032 |
| 86 | 561.05 | -3.0451 | 561.06 | -3.0421 |
| 87 | 436.89 | -2.5528 | 436.89 | -2.5519 |
| 88 | 278.03 | -1.3914 | 278.03 | -1.3913 |
| 89 | 372.63 | -2.0335 | 372.63 | -2.0333 |
| 90 | 389.86 | -0.2790 | 389.86 | -0.2789 |
| 91 | 202.02 | -3.8672 | 202.02 | -3.8672 |
| 92 | 223.51 | -4.3678 | 223.51 | -4.3678 |
| 93 | 267.88 | -2.9724 | 267.88 | -2.9723 |
| 94 | 128.73 | -18.6966 | 128.73 | -18.6965 |
| 95 | 174.23 | -1.2955 | 174.23 | -1.2954 |
| 96 | 266.16 | -2.9302 | 266.16 | -2.9300 |
| 97 | 88.27 | -5.5146 | 88.27 | -5.5145 |
| 98 | 165.37 | -0.8622 | 165.37 | -0.8621 |
| 99 | 165.33 | 0.2031 | 165.33 | 0.2032 |
| MD | -2.51 | -2.51 | ||
| MAD | 3.42 | 3.42 | ||
| RMSD | 5.71 | 5.71 | ||