Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | -0.51 | -0.46 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 2.54 | 2.65 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 4.04 | 4.15 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 5.48 | 5.60 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -2.08 | -2.06 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -0.93 | -0.92 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 0.30 | 0.35 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.44 | -0.33 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -3.51 | -3.33 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | -0.45 | -0.41 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.72 | 0.73 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.32 | -0.32 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 5.05 | 5.29 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -1.83 | -1.62 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | -0.44 | -0.26 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -1.90 | -1.70 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 1.09 | 1.37 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.21 | 2.25 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | -0.59 | -0.50 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.81 | -1.72 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -2.94 | -2.50 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | -0.29 | -0.02 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.42 | 0.97 |
| 24 | T | Tp | 1 | -1 | 210.7 | -0.27 | -0.13 |
| 25 | G | Gp | 1 | -1 | 236.0 | 0.31 | 0.55 |
| 26 | C | Cp | 1 | -1 | 235.1 | -1.13 | -0.82 |
| MD | 0.10 | 0.26 | |||||
| MAD | 1.60 | 1.58 | |||||
| RMSD | 2.19 | 2.19 | |||||