Density functional: MPW2PLYP
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 | 0.64 | 0.69 | 0.73 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 3.62 | 3.72 | 3.76 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 4.79 | 4.90 | 4.95 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 5.86 | 5.97 | 6.03 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.65 | -0.63 | -0.54 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -0.15 | -0.14 | -0.07 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | -0.14 | -0.10 | -0.03 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.18 | -0.08 | 0.00 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.04 | 1.20 | 1.20 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.01 | 0.05 | 0.16 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | -0.44 | -0.43 | -0.33 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.23 | -1.23 | -1.18 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 1.14 | 1.37 | 1.30 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.17 | 0.02 | 0.04 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.11 | 0.27 | 0.26 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.30 | -0.11 | -0.07 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 0.92 | 1.17 | 1.13 |
| 18 | ass | assp | 1 | -1 | 210.2 | 1.17 | 1.24 | 1.33 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.64 | 0.72 | 0.81 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.07 | 2.15 | 2.20 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.00 | 0.41 | 0.29 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.11 | 1.36 | 1.44 |
| 23 | A | Ap | 1 | -1 | 192.9 | -0.75 | -0.26 | -0.26 |
| 24 | T | Tp | 1 | -1 | 210.7 | 0.46 | 0.60 | 0.67 |
| 25 | G | Gp | 1 | -1 | 236.0 | 0.93 | 1.17 | 1.21 |
| 26 | C | Cp | 1 | -1 | 235.1 | 0.65 | 0.94 | 0.90 |
| MD | 0.81 | 0.96 | 1.00 | |||||
| MAD | 1.12 | 1.19 | 1.19 | |||||
| RMSD | 1.82 | 1.88 | 1.90 | |||||