Density functional: mPWLYP
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 | -1.30 | -1.22 | -1.10 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.06 | 4.27 | 4.40 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.85 | 6.07 | 6.21 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.44 | 7.67 | 7.82 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -2.78 | -2.76 | -2.51 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -2.03 | -2.02 | -1.84 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | -0.74 | -0.67 | -0.46 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.08 | 1.26 | 1.50 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -2.02 | -1.76 | -1.64 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.11 | 0.17 | 0.45 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.56 | 0.58 | 0.82 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.85 | -1.85 | -1.73 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.06 | 6.57 | 6.41 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -1.78 | -1.41 | -1.29 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | -1.16 | -0.87 | -0.79 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -2.03 | -1.69 | -1.48 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.43 | 2.90 | 2.91 |
| 18 | ass | assp | 1 | -1 | 210.2 | 1.90 | 2.11 | 2.27 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.30 | 0.45 | 0.71 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.62 | 3.83 | 3.92 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -1.92 | -1.24 | -1.27 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.15 | 3.58 | 3.90 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.64 | 3.57 | 3.77 |
| 24 | T | Tp | 1 | -1 | 210.7 | -0.27 | 0.03 | 0.20 |
| 25 | G | Gp | 1 | -1 | 236.0 | 0.78 | 1.25 | 1.41 |
| 26 | C | Cp | 1 | -1 | 235.1 | -0.57 | -0.02 | 0.01 |
| MD | 0.83 | 1.11 | 1.25 | |||||
| MAD | 2.25 | 2.30 | 2.34 | |||||
| RMSD | 2.90 | 3.05 | 3.08 | |||||