Density functional: OLYP
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 | 4.16 | 5.38 | 5.75 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.90 | 9.21 | 9.93 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 9.67 | 11.06 | 11.81 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 11.28 | 12.71 | 13.49 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.59 | 2.15 | 3.70 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.83 | 2.16 | 3.38 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.89 | 5.61 | 6.95 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 4.23 | 4.92 | 6.62 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.54 | 2.48 | 3.80 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.62 | 4.41 | 5.91 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 4.08 | 4.45 | 5.90 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.64 | 1.64 | 2.70 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 9.51 | 10.34 | 10.61 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.70 | 3.22 | 4.27 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.59 | 4.64 | 5.62 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 2.45 | 4.28 | 5.77 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 6.41 | 8.37 | 8.60 |
| 18 | ass | assp | 1 | -1 | 210.2 | 6.08 | 7.32 | 8.60 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.77 | 4.63 | 6.24 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.56 | 4.31 | 5.16 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 2.44 | 4.93 | 5.52 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.90 | 7.57 | 8.92 |
| 23 | A | Ap | 1 | -1 | 192.9 | 5.67 | 9.49 | 10.63 |
| 24 | T | Tp | 1 | -1 | 210.7 | 4.31 | 5.45 | 6.65 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.69 | 6.30 | 7.67 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.65 | 5.68 | 6.51 |
| MD | 4.58 | 5.87 | 6.95 | |||||
| MAD | 4.58 | 5.87 | 6.95 | |||||
| RMSD | 5.25 | 6.52 | 7.44 | |||||