Density functional: MPWKCIS1K
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 | 4.22 | 4.34 | 4.36 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.91 | 6.16 | 6.20 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.85 | 7.11 | 7.17 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.74 | 8.00 | 8.08 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.78 | 1.82 | 2.04 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.54 | 2.56 | 2.73 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.18 | 4.28 | 4.46 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.25 | -0.02 | 0.33 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.46 | 0.84 | 0.97 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.17 | 1.26 | 1.61 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.28 | 1.31 | 1.62 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.71 | -0.71 | -0.60 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 1.47 | 2.00 | 1.80 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.87 | 2.31 | 2.36 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.01 | 4.38 | 4.37 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.67 | 2.12 | 2.23 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.61 | 4.21 | 3.98 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.75 | 4.91 | 5.01 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.47 | 2.65 | 2.98 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -2.07 | -1.89 | -2.75 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.84 | 2.79 | 2.57 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.02 | 2.58 | 2.79 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.75 | 1.90 | 1.95 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.57 | 3.90 | 4.04 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.04 | 4.59 | 4.70 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.86 | 4.52 | 4.40 |
| MD | 2.66 | 3.00 | 3.05 | |||||
| MAD | 2.89 | 3.20 | 3.31 | |||||
| RMSD | 3.47 | 3.74 | 3.82 | |||||