Density functional: N12
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 | -5.71 | -6.17 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -8.66 | -9.31 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -8.28 | -9.91 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -6.93 | -6.69 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -7.80 | -7.58 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -8.50 | -8.94 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -10.14 | -10.33 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -12.03 | -12.12 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -7.86 | -7.39 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -8.17 | -7.78 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -7.87 | -8.14 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -8.62 | -8.64 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -10.09 | -10.01 |
| MD | -8.51 | -8.69 | |||||
| MAD | 8.51 | 8.69 | |||||
| RMSD | 8.64 | 8.84 | |||||