Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | 0.93 | 1.05 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.09 | 4.30 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.66 | 5.88 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.13 | 7.36 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.70 | -0.55 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.08 | 0.19 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.68 | 1.83 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.79 | 1.01 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -1.98 | -1.78 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.88 | 1.05 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.86 | 1.99 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.32 | 0.39 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.13 | 6.35 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.65 | -0.36 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.78 | 0.99 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.44 | -0.12 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.66 | 2.96 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.57 | 3.83 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.78 | 0.99 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.82 | -0.60 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -1.39 | -1.01 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.17 | 1.59 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.93 | 2.58 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.14 | 1.44 |
| 25 | G | Gp | 1 | -1 | 236.0 | 1.91 | 2.28 |
| 26 | C | Cp | 1 | -1 | 235.1 | 0.52 | 0.87 |
| MD | 1.46 | 1.71 | |||||
| MAD | 1.92 | 2.05 | |||||
| RMSD | 2.67 | 2.81 | |||||