Density functional: mPWPW91
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 | 1.96 | 2.08 | 2.21 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.33 | 5.62 | 5.78 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.93 | 7.23 | 7.41 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.44 | 8.74 | 8.94 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.24 | 0.28 | 0.63 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.94 | 0.97 | 1.22 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.65 | 2.76 | 3.06 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.93 | 2.18 | 2.61 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.84 | -0.42 | -0.22 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.92 | 2.02 | 2.47 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.81 | 2.85 | 3.23 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.22 | 1.22 | 1.39 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 7.45 | 8.08 | 7.89 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.31 | 0.82 | 0.99 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.74 | 2.16 | 2.24 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.55 | 1.06 | 1.33 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.83 | 4.51 | 4.42 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.62 | 4.83 | 5.07 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.86 | 2.07 | 2.50 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.46 | 0.66 | 0.60 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.35 | 0.73 | 0.56 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.46 | 3.09 | 3.55 |
| 23 | A | Ap | 1 | -1 | 192.9 | 3.26 | 4.58 | 4.84 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.15 | 2.53 | 2.78 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.93 | 3.55 | 3.80 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.60 | 2.36 | 2.36 |
| MD | 2.55 | 2.94 | 3.14 | |||||
| MAD | 2.64 | 2.98 | 3.16 | |||||
| RMSD | 3.44 | 3.76 | 3.90 | |||||