Density functional: XLYP
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 | -4.37 | -5.08 | -5.62 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.17 | -6.31 | -7.39 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.18 | -7.43 | -8.15 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -5.83 | -5.62 | -6.34 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.26 | -5.14 | -6.08 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -5.76 | -6.26 | -7.01 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -6.88 | -7.12 | -8.42 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.16 | -8.21 | -9.84 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -6.82 | -6.32 | -6.99 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.64 | -5.26 | -5.82 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.36 | -5.68 | -5.74 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.84 | -5.91 | -6.36 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.86 | -6.76 | -7.46 |
| MD | -5.93 | -6.24 | -7.02 | |||||
| MAD | 5.93 | 6.24 | 7.02 | |||||
| RMSD | 6.01 | 6.30 | 7.12 | |||||