Density functional: SCAN
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 | -5.39 | -5.32 | -5.48 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -8.83 | -8.74 | -8.99 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -9.62 | -9.64 | -9.92 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -6.60 | -6.52 | -6.62 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -7.90 | -7.80 | -7.94 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -8.82 | -8.67 | -8.90 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -10.42 | -10.49 | -10.57 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -12.21 | -12.42 | -12.43 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -7.07 | -7.02 | -7.07 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -7.37 | -7.32 | -7.37 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -7.01 | -6.89 | -7.03 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.45 | -7.45 | -7.49 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -8.54 | -8.65 | -8.61 |
| MD | -8.25 | -8.23 | -8.34 | |||||
| MAD | 8.25 | 8.23 | 8.34 | |||||
| RMSD | 8.43 | 8.42 | 8.53 | |||||