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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -59.19 | 5.8943 | -59.11 | 5.9654 |
| 2 | -23.65 | 2.9890 | -23.43 | 3.2122 |
| 3 | -102.91 | 1.0011 | -102.91 | 1.0026 |
| 4 | -52.55 | 0.1880 | -52.77 | -0.0330 |
| 5 | -36.65 | -4.0026 | -36.60 | -3.9506 |
| 6 | -27.82 | -1.0933 | -27.81 | -1.0836 |
| 7 | -21.77 | -1.6581 | -21.84 | -1.7309 |
| 8 | -39.33 | -3.0851 | -39.14 | -2.9043 |
| 9 | -1.05 | -5.0190 | -1.06 | -5.0318 |
| 10 | -23.00 | -3.4869 | -23.06 | -3.5455 |
| 11 | -40.60 | -0.5718 | -40.72 | -0.6905 |
| 12 | -26.40 | -0.2781 | -27.15 | -1.0296 |
| 13 | -13.56 | 1.4940 | -13.57 | 1.4848 |
| 14 | -1.92 | 1.0757 | -1.92 | 1.0764 |
| 15 | -14.97 | 1.1337 | -14.97 | 1.1315 |
| 16 | -4.10 | -0.8980 | -4.11 | -0.9102 |
| 17 | -10.87 | 2.0317 | -10.86 | 2.0417 |
| 18 | -9.01 | 0.4858 | -9.01 | 0.4916 |
| 19 | -6.02 | 0.1777 | -6.03 | 0.1662 |
| 20 | -15.62 | 0.8785 | -15.46 | 1.0365 |
| 21 | -30.62 | 0.9773 | -30.62 | 0.9771 |
| 22 | 6.16 | 0.5558 | 6.17 | 0.5679 |
| 23 | -21.20 | -1.0973 | -21.15 | -1.0467 |
| 24 | -2.06 | 0.3422 | -2.06 | 0.3423 |
| 25 | -13.11 | 0.6916 | -13.09 | 0.7071 |
| 26 | 0.13 | 0.7335 | 0.13 | 0.7341 |
| 27 | -13.87 | 0.5299 | -13.88 | 0.5212 |
| 28 | -9.12 | 1.6831 | -9.27 | 1.5263 |
| 29 | -6.61 | 0.3927 | -6.46 | 0.5450 |
| 30 | -1.85 | 1.4459 | -1.85 | 1.4501 |
| MD | 0.12 | 0.10 | ||
| MAD | 1.53 | 1.56 | ||
| RMSD | 2.09 | 2.11 | ||