Density functional: M05
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 | 2.13 | 2.07 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 3.42 | 3.34 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 5.22 | 4.84 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.91 | -1.80 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -0.08 | 0.05 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -0.86 | -0.86 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -1.58 | -1.62 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.10 | -2.22 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -0.64 | -0.50 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | 0.86 | 0.98 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | 0.25 | 0.26 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -0.27 | -0.25 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -0.51 | -0.53 |
| MD | 0.30 | 0.29 | |||||
| MAD | 1.53 | 1.48 | |||||
| RMSD | 2.08 | 2.00 | |||||