Density functional: mPWPW91
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 | -7.73 | -8.09 | -8.52 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -11.40 | -11.90 | -12.83 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -10.89 | -12.20 | -12.99 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -9.74 | -9.54 | -10.04 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -10.53 | -10.34 | -11.02 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -11.40 | -11.73 | -12.21 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -13.41 | -13.54 | -14.49 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -15.82 | -15.90 | -17.03 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -10.02 | -9.63 | -10.10 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -9.60 | -9.28 | -9.68 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -9.07 | -9.29 | -9.30 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -9.78 | -9.78 | -10.15 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -11.40 | -11.33 | -11.85 |
| MD | -10.83 | -10.97 | -11.56 | |||||
| MAD | 10.83 | 10.97 | 11.56 | |||||
| RMSD | 11.01 | 11.15 | 11.78 | |||||