Density functional: mPW1PW91
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 | 4.04 | 4.14 | 4.24 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.45 | 6.70 | 6.80 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.69 | 7.94 | 8.07 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.85 | 9.11 | 9.25 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.04 | 2.07 | 2.32 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.63 | 2.65 | 2.84 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.06 | 4.15 | 4.37 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.17 | 1.38 | 1.68 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.46 | 1.79 | 1.93 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.11 | 2.19 | 2.52 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.19 | 2.22 | 2.50 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.22 | 1.22 | 1.35 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.71 | 4.27 | 4.08 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.94 | 2.37 | 2.47 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.68 | 4.02 | 4.07 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 2.02 | 2.43 | 2.63 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.25 | 4.80 | 4.73 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.32 | 5.55 | 5.67 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.85 | 3.03 | 3.34 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.21 | 0.41 | 0.40 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.63 | 2.49 | 2.37 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.04 | 3.56 | 3.90 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.14 | 3.24 | 3.41 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.62 | 3.96 | 4.13 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.20 | 4.74 | 4.90 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.63 | 4.27 | 4.24 |
| MD | 3.31 | 3.64 | 3.78 | |||||
| MAD | 3.31 | 3.64 | 3.78 | |||||
| RMSD | 3.86 | 4.15 | 4.26 | |||||