Density functional: PWPB95
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 | 2.25 | 2.29 | 2.28 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 3.91 | 4.01 | 3.99 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 4.98 | 5.08 | 5.07 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 5.93 | 6.04 | 6.02 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.53 | 0.55 | 0.59 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.23 | 1.23 | 1.27 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.96 | 2.00 | 2.02 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.82 | 0.91 | 0.96 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.72 | 0.87 | 0.84 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.01 | 1.05 | 1.11 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.00 | 1.01 | 1.07 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.27 | -0.27 | -0.25 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.12 | 2.34 | 2.22 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.89 | 1.07 | 1.02 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.42 | 1.57 | 1.52 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.79 | 0.98 | 0.94 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.66 | 2.91 | 2.78 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.21 | 2.28 | 2.29 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.53 | 1.61 | 1.65 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 1.19 | 1.27 | 1.16 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.83 | 1.22 | 1.04 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.61 | 1.84 | 1.81 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.08 | 1.55 | 1.41 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.62 | 1.77 | 1.76 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.10 | 2.33 | 2.29 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.82 | 2.09 | 1.97 |
| MD | 1.77 | 1.91 | 1.88 | |||||
| MAD | 1.79 | 1.93 | 1.90 | |||||
| RMSD | 2.21 | 2.33 | 2.30 | |||||