Density functional: ωB97X-V
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. | ωB97X-V | ||
|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | 4.46 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.32 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.64 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 6.86 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.97 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.49 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.14 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.78 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 2.65 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.71 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.53 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.27 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.21 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.17 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.30 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.88 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.41 |
| 18 | ass | assp | 1 | -1 | 210.2 | 1.91 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.89 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.67 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.06 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.87 |
| 23 | A | Ap | 1 | -1 | 192.9 | 3.53 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.83 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.64 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.78 |
| MD | 2.65 | |||||
| MAD | 2.65 | |||||
| RMSD | 3.21 | |||||