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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.61 | -1.2864 | 313.61 | -1.2864 |
| 2 | 123.23 | -0.0654 | 123.23 | -0.0654 |
| 3 | 212.57 | -2.3260 | 212.57 | -2.3260 |
| 4 | 193.20 | 2.8041 | 193.20 | 2.8041 |
| 5 | 261.87 | 2.2697 | 261.87 | 2.2697 |
| 6 | 336.39 | 1.0947 | 336.39 | 1.0947 |
| 7 | 318.10 | 4.2997 | 318.10 | 4.2997 |
| 8 | 404.49 | 2.7883 | 404.49 | 2.7883 |
| 9 | 115.42 | -3.0820 | 115.42 | -3.0820 |
| 10 | 184.33 | 8.0268 | 184.33 | 8.0268 |
| 11 | 134.02 | -3.9790 | 134.02 | -3.9790 |
| 12 | 184.80 | -3.1953 | 184.80 | -3.1953 |
| 13 | 238.14 | -3.7593 | 238.14 | -3.7593 |
| 14 | 241.33 | 2.3292 | 241.33 | 2.3292 |
| 15 | 300.76 | 1.6585 | 300.76 | 1.6585 |
| 16 | 294.81 | -1.5312 | 294.81 | -1.5316 |
| 17 | 236.34 | 0.6505 | 236.34 | 0.6504 |
| 18 | 303.60 | 2.6791 | 303.60 | 2.6791 |
| 19 | 293.00 | 0.3493 | 293.00 | 0.3493 |
| 20 | 372.08 | 0.7681 | 372.08 | 0.7681 |
| 21 | 250.92 | -4.4668 | 250.92 | -4.4679 |
| 22 | 232.27 | -1.8364 | 232.27 | -1.8364 |
| 23 | 225.28 | -1.0837 | 225.28 | -1.0838 |
| 24 | 225.21 | -2.6117 | 225.21 | -2.6133 |
| 25 | 240.63 | 1.3266 | 240.63 | 1.3266 |
| 26 | 294.54 | 0.0823 | 294.54 | 0.0823 |
| 27 | 260.20 | -4.3823 | 260.20 | -4.3832 |
| 28 | 237.81 | -5.8953 | 237.81 | -5.8969 |
| 29 | 331.35 | 8.3679 | 331.35 | 8.3679 |
| 30 | 373.41 | 14.0431 | 373.41 | 14.0431 |
| 31 | 288.18 | 10.4496 | 288.18 | 10.4496 |
| 32 | 241.28 | -1.5738 | 241.28 | -1.5738 |
| 33 | 219.83 | 4.0968 | 219.83 | 4.0968 |
| 34 | 264.48 | -0.6059 | 264.48 | -0.6059 |
| 35 | 292.16 | 0.4613 | 292.16 | 0.4613 |
| 36 | 264.83 | 3.6762 | 264.83 | 3.6762 |
| MD | 0.85 | 0.85 | ||
| MAD | 3.16 | 3.16 | ||
| RMSD | 4.34 | 4.34 | ||