Density functional: OPBE
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 | 7.48 | 8.41 | 8.89 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 9.04 | 10.13 | 10.87 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 10.61 | 11.76 | 12.54 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 12.11 | 13.30 | 14.11 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 4.59 | 4.95 | 6.41 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 4.84 | 5.05 | 6.17 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 8.39 | 9.01 | 10.19 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 4.80 | 5.46 | 6.96 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 2.36 | 3.43 | 4.41 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 5.32 | 5.96 | 7.33 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 6.32 | 6.60 | 7.90 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 4.81 | 4.81 | 5.71 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 10.83 | 11.91 | 11.98 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 3.68 | 5.09 | 6.06 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 6.49 | 7.49 | 8.33 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 4.97 | 6.57 | 7.96 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 7.70 | 9.49 | 9.80 |
| 18 | ass | assp | 1 | -1 | 210.2 | 8.76 | 9.72 | 10.95 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 5.17 | 5.93 | 7.38 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.34 | 0.31 | 1.06 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 3.86 | 6.36 | 6.74 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.93 | 6.19 | 7.69 |
| 23 | A | Ap | 1 | -1 | 192.9 | 6.12 | 9.68 | 10.90 |
| 24 | T | Tp | 1 | -1 | 210.7 | 6.70 | 7.75 | 8.84 |
| 25 | G | Gp | 1 | -1 | 236.0 | 6.66 | 8.14 | 9.44 |
| 26 | C | Cp | 1 | -1 | 235.1 | 5.63 | 7.55 | 8.30 |
| MD | 6.19 | 7.35 | 8.35 | |||||
| MAD | 6.21 | 7.35 | 8.35 | |||||
| RMSD | 6.74 | 7.86 | 8.77 | |||||