Density functional: LC-ωhPBE
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 | 4.71 | 4.81 | 4.86 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.95 | 5.17 | 5.23 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.06 | 5.29 | 5.36 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 5.13 | 5.36 | 5.44 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.91 | 1.94 | 2.13 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.26 | 2.28 | 2.42 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.43 | 4.52 | 4.67 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.09 | 0.27 | 0.50 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.01 | 3.32 | 3.37 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.78 | 1.86 | 2.10 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.77 | 1.80 | 2.01 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.79 | 0.79 | 0.89 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 0.99 | 1.45 | 1.28 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.48 | 1.85 | 1.90 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.59 | 2.89 | 2.89 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.64 | 2.01 | 2.10 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.33 | 4.81 | 4.71 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.75 | 2.95 | 3.02 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.84 | 2.99 | 3.22 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.33 | -1.21 | -1.22 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.23 | 2.04 | 1.82 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 0.59 | 1.05 | 1.25 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.92 | 2.87 | 2.91 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.01 | 2.30 | 2.41 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.18 | 4.63 | 4.73 |
| 26 | C | Cp | 1 | -1 | 235.1 | 4.10 | 4.65 | 4.58 |
| MD | 2.51 | 2.80 | 2.87 | |||||
| MAD | 2.61 | 2.89 | 2.96 | |||||
| RMSD | 3.01 | 3.26 | 3.32 | |||||