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 | 19.06 | 0.9209 | 19.05 | 0.9128 |
| 2 | 84.96 | 1.7443 | 84.96 | 1.7356 |
| 3 | 42.18 | 0.0018 | 42.18 | 0.0011 |
| 4 | 42.18 | 0.0018 | 42.18 | 0.0011 |
| 5 | 19.99 | 1.9862 | 19.98 | 1.9807 |
| 6 | 19.99 | 1.9862 | 19.98 | 1.9807 |
| 7 | 31.53 | 1.1545 | 31.50 | 1.1170 |
| 8 | 55.18 | -1.8356 | 55.14 | -1.8754 |
| 9 | 3.08 | 0.8072 | 3.05 | 0.7807 |
| 10 | 113.22 | 7.0446 | 113.20 | 7.0181 |
| 11 | 4.69 | -2.7399 | 4.58 | -2.8507 |
| 12 | 59.07 | -1.0952 | 58.97 | -1.2037 |
| 13 | -3.55 | -3.2064 | -3.57 | -3.2327 |
| 14 | -3.55 | -3.2064 | -3.57 | -3.2327 |
| 15 | 13.16 | -0.2212 | 13.17 | -0.2114 |
| 16 | 13.16 | -0.2212 | 13.17 | -0.2114 |
| 17 | 0.18 | -2.9212 | 0.14 | -2.9619 |
| 18 | 0.18 | -2.9212 | 0.14 | -2.9619 |
| 19 | 11.61 | -2.0028 | 11.63 | -1.9813 |
| 20 | 11.61 | -2.0028 | 11.63 | -1.9813 |
| 21 | -16.65 | -4.1072 | -16.68 | -4.1419 |
| 22 | 20.45 | 0.3371 | 20.41 | 0.3022 |
| 23 | 1.91 | -0.9803 | 1.92 | -0.9718 |
| 24 | 30.85 | 1.2289 | 30.86 | 1.2418 |
| 25 | -6.73 | -3.9519 | -6.78 | -3.9984 |
| 26 | 14.56 | -2.7668 | 14.52 | -2.8085 |
| 27 | 9.67 | -1.2893 | 9.70 | -1.2571 |
| 28 | 48.91 | 1.7061 | 48.93 | 1.7307 |
| 29 | 14.72 | 0.0272 | 14.72 | 0.0266 |
| 30 | 12.84 | 2.1173 | 12.84 | 2.1168 |
| 31 | 4.89 | 1.7220 | 4.89 | 1.7165 |
| 32 | 24.94 | 2.2628 | 24.94 | 2.2579 |
| 33 | 3.69 | 1.9705 | 3.66 | 1.9389 |
| 34 | 44.75 | 2.9957 | 44.72 | 2.9722 |
| 35 | 4.35 | -2.5036 | 4.21 | -2.6384 |
| 36 | 32.59 | -0.3780 | 32.55 | -0.4200 |
| 37 | 46.59 | -1.5708 | 46.59 | -1.5703 |
| 38 | 33.41 | 0.2956 | 33.41 | 0.2960 |
| 39 | 4.98 | -0.7220 | 4.98 | -0.7227 |
| 40 | 6.11 | -2.5920 | 6.11 | -2.5928 |
| 41 | 4.56 | -0.5362 | 4.56 | -0.5383 |
| 42 | 21.82 | 0.6175 | 21.82 | 0.6154 |
| 43 | 11.54 | -0.5632 | 11.52 | -0.5773 |
| 44 | 16.10 | 0.7980 | 16.08 | 0.7841 |
| 45 | 4.85 | -1.8537 | 4.79 | -1.9136 |
| 46 | 17.54 | -2.0612 | 17.48 | -2.1213 |
| 47 | 12.48 | 2.8826 | 12.48 | 2.8823 |
| 48 | 12.48 | 2.8826 | 12.48 | 2.8823 |
| 49 | 2.84 | -0.3587 | 2.82 | -0.3784 |
| 50 | 12.25 | -0.4526 | 12.23 | -0.4724 |
| 51 | -0.74 | -2.4406 | -0.77 | -2.4731 |
| 52 | 4.95 | -2.9494 | 4.92 | -2.9818 |
| 53 | 2.35 | -1.0467 | 2.22 | -1.1819 |
| 54 | 19.19 | -0.7129 | 19.05 | -0.8546 |
| 55 | 0.37 | -1.4309 | 0.37 | -1.4328 |
| 56 | 33.34 | -0.0591 | 33.34 | -0.0610 |
| 57 | 11.31 | -2.3903 | 11.28 | -2.4236 |
| 58 | 5.43 | -2.6695 | 5.40 | -2.7029 |
| 59 | 4.31 | 1.2074 | 4.29 | 1.1873 |
| 60 | 25.62 | 2.4249 | 25.60 | 2.4041 |
| 61 | 10.26 | -0.4421 | 10.26 | -0.4432 |
| 62 | 11.58 | -1.5242 | 11.57 | -1.5253 |
| 63 | 5.49 | 1.9884 | 5.48 | 1.9808 |
| 64 | 18.03 | 0.7346 | 18.03 | 0.7268 |
| 65 | 7.55 | -2.2530 | 7.55 | -2.2536 |
| 66 | 7.36 | -3.0409 | 7.36 | -3.0416 |
| 67 | 7.14 | -0.8623 | 7.09 | -0.9096 |
| 68 | 20.62 | -1.7799 | 20.57 | -1.8271 |
| 69 | 8.64 | 1.1426 | 8.53 | 1.0293 |
| 70 | 17.98 | -0.3163 | 17.88 | -0.4231 |
| 71 | 10.19 | -0.2061 | 10.04 | -0.3643 |
| 72 | 17.62 | 0.2215 | 17.46 | 0.0568 |
| 73 | 12.78 | -1.7224 | 12.70 | -1.7973 |
| 74 | 16.06 | -1.7361 | 15.99 | -1.8110 |
| 75 | 39.18 | 0.7800 | 39.20 | 0.7986 |
| 76 | 39.18 | 0.7800 | 39.20 | 0.7986 |
| MD | -0.39 | -0.42 | ||
| MAD | 1.62 | 1.64 | ||
| RMSD | 2.02 | 2.03 | ||