Density functional: MPW2PLYP
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 | -0.61 | -0.75 | -0.81 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -1.15 | -1.34 | -1.52 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.20 | -1.67 | -1.79 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.20 | -1.13 | -1.27 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.66 | -1.59 | -1.76 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.18 | -2.32 | -2.38 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -2.56 | -2.57 | -2.87 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.03 | -3.02 | -3.40 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.77 | -1.63 | -1.79 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.12 | -2.01 | -2.14 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.33 | -2.44 | -2.38 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.63 | -2.60 | -2.73 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -3.00 | -2.94 | -3.14 |
| MD | -1.96 | -2.00 | -2.15 | |||||
| MAD | 1.96 | 2.00 | 2.15 | |||||
| RMSD | 2.09 | 2.11 | 2.27 | |||||