Density functional: mPW1LYP
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.99 | -1.42 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -1.47 | -2.08 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.51 | -2.83 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.45 | -1.32 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.89 | -1.80 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.46 | -2.93 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -3.04 | -3.15 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.73 | -3.64 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.42 | -2.07 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.74 | -2.45 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.94 | -3.25 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.37 | -3.40 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.00 | -3.85 |
| MD | -2.46 | -2.63 | |||||
| MAD | 2.46 | 2.63 | |||||
| RMSD | 2.63 | 2.75 | |||||