Density functional: mPW1PW91
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 | -2.99 | -3.24 | -3.57 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.78 | -6.17 | -6.83 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.17 | -6.27 | -6.80 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -3.91 | -3.72 | -4.11 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.38 | -5.21 | -5.71 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.08 | -6.32 | -6.67 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.17 | -7.42 | -8.00 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.54 | -8.76 | -9.49 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.13 | -3.81 | -4.19 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.09 | -4.81 | -5.14 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.10 | -5.21 | -5.25 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.62 | -5.69 | -5.90 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.56 | -6.62 | -6.92 |
| MD | -5.50 | -5.63 | -6.04 | |||||
| MAD | 5.50 | 5.63 | 6.04 | |||||
| RMSD | 5.67 | 5.83 | 6.25 | |||||