Density functional: MPW1B95
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 | 2.88 | 2.95 | 2.94 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.39 | 4.55 | 4.52 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.59 | 5.75 | 5.74 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 6.71 | 6.87 | 6.86 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.65 | 0.67 | 0.75 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.59 | 1.61 | 1.67 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.10 | 3.16 | 3.20 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.52 | 0.66 | 0.72 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.32 | -0.08 | -0.15 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.70 | 0.76 | 0.85 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.90 | 0.92 | 1.01 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.40 | -0.40 | -0.35 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.00 | 2.34 | 2.17 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.01 | 1.28 | 1.21 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.50 | 2.74 | 2.66 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.69 | 0.97 | 0.92 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.34 | 2.71 | 2.53 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.44 | 3.53 | 3.58 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.57 | 1.69 | 1.76 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.16 | -0.04 | -0.07 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.53 | 1.13 | 0.86 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 0.89 | 1.25 | 1.22 |
| 23 | A | Ap | 1 | -1 | 192.9 | -0.14 | 0.59 | 0.39 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.56 | 2.76 | 2.78 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.78 | 3.12 | 3.07 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.26 | 2.67 | 2.51 |
| MD | 1.87 | 2.08 | 2.05 | |||||
| MAD | 1.95 | 2.12 | 2.10 | |||||
| RMSD | 2.56 | 2.71 | 2.68 | |||||