Density functional: MPW1KCIS
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 | 2.01 | 2.16 | 2.21 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.50 | 4.80 | 4.92 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.84 | 6.14 | 6.30 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.11 | 7.42 | 7.60 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.08 | -0.03 | 0.33 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.81 | 0.84 | 1.10 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.65 | 2.78 | 3.09 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.51 | 0.79 | 1.42 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -1.87 | -1.38 | -1.06 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.92 | 1.03 | 1.63 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.78 | 1.82 | 2.32 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.73 | -0.73 | -0.56 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 4.92 | 5.55 | 5.34 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.21 | 0.76 | 0.91 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.93 | 2.39 | 2.46 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.15 | 0.70 | 0.99 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.78 | 3.53 | 3.22 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.89 | 4.02 | 4.35 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.33 | 1.56 | 2.15 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.84 | -1.61 | -3.80 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.13 | 1.03 | 0.89 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.21 | 1.93 | 2.24 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.15 | 2.60 | 2.81 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.13 | 2.50 | 2.80 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.69 | 3.34 | 3.62 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.75 | 2.57 | 2.50 |
| MD | 1.75 | 2.17 | 2.30 | |||||
| MAD | 2.11 | 2.46 | 2.72 | |||||
| RMSD | 2.76 | 3.06 | 3.25 | |||||