Density functional: HISS
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 | p2 | p2p | 1 | -1 | 167.2 | 4.89 | 4.94 | 4.93 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.45 | 6.59 | 6.56 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.43 | 7.58 | 7.56 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.49 | 8.64 | 8.63 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.73 | 2.74 | 2.82 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 3.16 | 3.17 | 3.23 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.35 | 4.40 | 4.45 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.33 | 0.44 | 0.57 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.13 | 3.30 | 3.33 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.75 | 1.78 | 1.91 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.33 | 1.35 | 1.46 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.78 | 0.78 | 0.81 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 0.45 | 0.79 | 0.62 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 2.36 | 2.60 | 2.56 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.11 | 4.31 | 4.27 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 2.31 | 2.54 | 2.54 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.15 | 4.46 | 4.32 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.17 | 5.35 | 5.26 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.03 | 3.12 | 3.23 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.10 | 0.20 | -0.05 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 2.14 | 2.64 | 2.49 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.25 | 2.52 | 2.58 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.94 | 1.55 | 1.48 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.47 | 3.68 | 3.69 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.86 | 5.17 | 5.16 |
| 26 | C | Cp | 1 | -1 | 235.1 | 4.65 | 5.01 | 4.89 |
| MD | 3.26 | 3.45 | 3.43 | |||||
| MAD | 3.26 | 3.45 | 3.44 | |||||
| RMSD | 3.89 | 4.05 | 4.03 | |||||