Density functional: TPSS1KCIS
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 | -2.92 | -3.37 | -3.60 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -4.39 | -5.01 | -5.63 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -4.48 | -5.86 | -6.27 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.38 | -4.23 | -4.63 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -4.86 | -4.75 | -5.27 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -5.02 | -5.50 | -5.69 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -6.12 | -6.23 | -7.02 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -7.24 | -7.16 | -8.25 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.42 | -5.04 | -5.49 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.43 | -5.12 | -5.50 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -4.92 | -5.25 | -5.09 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.38 | -5.39 | -5.67 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.28 | -6.11 | -6.64 |
| MD | -5.14 | -5.31 | -5.75 | |||||
| MAD | 5.14 | 5.31 | 5.75 | |||||
| RMSD | 5.24 | 5.39 | 5.85 | |||||