Density functional: revPBE
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 | -5.44 | -6.30 | -7.00 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -7.74 | -9.17 | -10.48 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.93 | -9.60 | -10.59 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -7.43 | -7.22 | -8.13 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -7.12 | -7.04 | -8.21 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -7.53 | -8.10 | -9.16 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.87 | -9.12 | -10.83 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -10.43 | -10.50 | -12.56 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -7.57 | -7.00 | -7.81 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -6.48 | -6.09 | -6.74 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.04 | -6.40 | -6.59 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.50 | -6.55 | -7.22 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.59 | -7.46 | -8.40 |
| MD | -7.36 | -7.73 | -8.75 | |||||
| MAD | 7.36 | 7.73 | 8.75 | |||||
| RMSD | 7.46 | 7.86 | 8.93 | |||||