Density functional: PWPB95
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 | bih3_2 i | bih3 | -1 | 2 | 1.16 | -0.83 | -0.08 | 0.36 | ||
| 2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -0.30 | 0.16 | 0.20 |
| 3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -0.71 | -0.07 | 0.18 |
| 4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -0.55 | -0.05 | 0.04 |
| 5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -0.73 | -0.11 | 0.11 |
| 6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -0.87 | -0.27 | 0.46 |
| 7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | -0.19 | 0.06 | 0.13 |
| 8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -0.75 | 0.04 | 0.57 | ||
| 9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -0.68 | -0.17 | -0.10 |
| 10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -0.40 | -0.23 | -0.24 |
| 11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -0.46 | 0.14 | 0.11 |
| 12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -0.62 | 0.16 | 0.15 |
| 13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -0.92 | 0.06 | 0.27 |
| 14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -0.71 | -0.14 | -0.12 |
| 15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -0.79 | -0.16 | 0.41 | ||
| 16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -0.42 | -0.17 | -0.08 |
| 17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -0.63 | -0.25 | -0.12 |
| 18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | -0.64 | -0.22 | -0.08 |
| 19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | -0.75 | -0.24 | -0.09 |
| 20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | -0.85 | -0.25 | -0.07 |
| 21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -0.37 | 0.08 | 0.23 |
| 22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -0.68 | -0.15 | -0.05 | ||
| 23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -0.28 | -0.04 | -0.01 |
| 24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -0.50 | -0.12 | 0.02 |
| 25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -0.67 | -0.18 | -0.02 |
| 26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -0.61 | -0.06 | 0.19 |
| 27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -0.71 | -0.15 | -0.13 |
| 28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | -0.42 | 0.06 | 0.16 |
| MD | -0.61 | -0.08 | 0.09 | |||||||
| MAD | 0.61 | 0.14 | 0.17 | |||||||
| RMSD | 0.64 | 0.15 | 0.21 | |||||||