Density functional: mPWLYP
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -5.74 | -5.92 | -6.24 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -7.19 | -7.50 | -8.10 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -7.33 | -8.29 | -8.76 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -7.23 | -7.07 | -7.40 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -7.00 | -6.87 | -7.28 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -7.72 | -7.95 | -8.22 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -9.22 | -9.59 | -9.97 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -10.95 | -11.29 | -11.82 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -8.13 | -7.86 | -8.18 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -7.08 | -6.81 | -7.11 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.76 | -6.81 | -6.88 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.38 | -7.52 | -7.63 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -8.67 | -8.83 | -9.00 |
| MD | -7.72 | -7.87 | -8.20 | |||||
| MAD | 7.72 | 7.87 | 8.20 | |||||
| RMSD | 7.82 | 7.99 | 8.32 | |||||