Density functional: mPW1LYP
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 | 0.86 | 0.98 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.34 | 5.59 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.78 | 7.03 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.05 | 8.30 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.90 | -0.86 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -0.26 | -0.24 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 0.72 | 0.83 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.33 | 0.57 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.39 | 0.80 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.37 | 0.47 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | -0.01 | 0.03 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.81 | -1.81 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.41 | 2.94 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.03 | 0.44 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.91 | 1.30 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.47 | -0.01 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.01 | 3.64 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.71 | 2.80 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.40 | 1.60 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.39 | 3.58 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.12 | 1.09 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.95 | 4.55 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.70 | 2.92 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.30 | 1.60 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.16 | 2.71 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.59 | 2.28 |
| MD | 1.69 | 2.04 | |||||
| MAD | 1.96 | 2.27 | |||||
| RMSD | 2.84 | 3.09 | |||||