Density functional: revTPSS
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 | -3.86 | -4.09 | -4.42 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -3.65 | -3.97 | -4.65 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -3.63 | -4.56 | -5.16 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -6.83 | -6.66 | -7.03 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.68 | -5.51 | -6.01 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -4.75 | -4.94 | -5.32 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -5.34 | -5.46 | -6.14 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -6.10 | -6.22 | -7.01 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -8.86 | -8.58 | -8.92 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -7.33 | -7.09 | -7.38 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.81 | -5.92 | -5.96 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.89 | -5.90 | -6.17 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.74 | -6.73 | -7.09 |
| MD | -5.73 | -5.82 | -6.25 | |||||
| MAD | 5.73 | 5.82 | 6.25 | |||||
| RMSD | 5.91 | 5.95 | 6.36 | |||||