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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 604.14 | -2.8829 |
| 2 | 427.09 | 16.1205 |
| 3 | 495.53 | 24.5554 |
| 4 | 712.69 | -0.3905 |
| 5 | 336.36 | -7.3892 |
| 6 | 528.45 | 26.4099 |
| 7 | 483.38 | 1.1000 |
| 8 | 472.63 | -1.9982 |
| 9 | 583.54 | 1.2358 |
| 10 | 271.69 | 12.9140 |
| 11 | 219.58 | -5.2787 |
| 12 | 299.64 | 3.1074 |
| 13 | 440.31 | 2.0301 |
| 14 | 114.90 | -19.8164 |
| 15 | 164.43 | 12.0564 |
| 16 | 452.71 | 21.7412 |
| 17 | 525.50 | -10.3919 |
| 18 | 303.87 | 13.2920 |
| 19 | 282.84 | 22.2230 |
| 20 | 378.26 | 31.3225 |
| 21 | 355.68 | 19.9306 |
| 22 | 297.10 | 16.3177 |
| 23 | 225.49 | 16.7096 |
| 24 | 179.78 | 11.4172 |
| 25 | 258.23 | 23.8759 |
| 26 | 238.70 | 13.4261 |
| 27 | 184.62 | 7.2561 |
| 28 | 326.85 | 14.2014 |
| 29 | 301.46 | 16.0081 |
| 30 | 145.81 | 17.6852 |
| 31 | 102.37 | -24.0190 |
| 32 | 111.44 | 9.9760 |
| 33 | 104.31 | -5.1814 |
| 34 | 107.78 | 0.5749 |
| 35 | 146.69 | 5.0494 |
| 36 | 237.83 | 4.8644 |
| 37 | 80.78 | -3.4419 |
| 38 | 190.12 | -0.6160 |
| 39 | 305.76 | -2.1125 |
| 40 | 417.91 | -2.5118 |
| 41 | 259.23 | -6.9336 |
| 42 | 413.91 | 8.3906 |
| 43 | 297.67 | -0.3482 |
| 44 | 157.21 | 10.1853 |
| 45 | 239.03 | 10.5546 |
| 46 | 272.06 | 12.3339 |
| 47 | 166.78 | -14.5651 |
| 48 | 159.65 | 6.9031 |
| 49 | 130.72 | 9.8988 |
| 50 | 53.76 | 0.6786 |
| 51 | 43.72 | 4.6765 |
| 52 | 233.78 | -8.4924 |
| 53 | 85.56 | -2.1726 |
| 54 | 181.37 | -2.5407 |
| 55 | 108.12 | 0.6175 |
| 56 | 134.14 | 7.6708 |
| 57 | 63.61 | -1.8382 |
| 58 | 68.48 | 5.6783 |
| 59 | 118.50 | 0.9113 |
| 60 | 107.39 | 3.1408 |
| 61 | 62.98 | 3.2289 |
| 62 | 1.25 | -1.4207 |
| 63 | 65.22 | -2.2447 |
| 64 | 82.01 | -2.9838 |
| 65 | 279.48 | -1.8050 |
| 66 | 117.21 | 11.9699 |
| 67 | 190.51 | 7.9853 |
| 68 | 80.09 | -3.0123 |
| 69 | 179.74 | -2.8471 |
| 70 | 323.39 | 9.9703 |
| 71 | 165.33 | 6.6822 |
| 72 | 70.54 | -3.0279 |
| 73 | 207.37 | -5.7997 |
| 74 | 171.11 | 7.3277 |
| 75 | 127.23 | 4.6137 |
| 76 | 69.85 | -4.0727 |
| 77 | 317.66 | -7.2881 |
| 78 | 204.34 | 11.2938 |
| 79 | 148.58 | 5.8654 |
| 80 | 178.31 | 6.0888 |
| 81 | 108.09 | 2.2707 |
| 82 | 138.33 | 5.6121 |
| 83 | 328.46 | 19.3644 |
| 84 | 360.80 | 0.8727 |
| 85 | 441.84 | -4.2381 |
| 86 | 566.36 | 2.2592 |
| 87 | 442.98 | 3.5411 |
| 88 | 289.14 | 9.7208 |
| 89 | 383.41 | 8.7454 |
| 90 | 414.25 | 24.1132 |
| 91 | 212.95 | 7.0600 |
| 92 | 247.71 | 19.8337 |
| 93 | 294.30 | 23.4465 |
| 94 | 171.74 | 24.3143 |
| 95 | 178.04 | 2.5105 |
| 96 | 277.84 | 8.7548 |
| 97 | 103.22 | 9.4401 |
| 98 | 173.00 | 6.7737 |
| 99 | 164.73 | -0.4001 |
| MD | 5.44 | |
| MAD | 8.71 | |
| RMSD | 11.40 | |