Density functional: MPWB1K
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 | 3.99 | 4.06 | 4.04 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.13 | 5.28 | 5.26 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.13 | 6.28 | 6.27 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.04 | 7.20 | 7.19 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.56 | 1.58 | 1.65 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.44 | 2.46 | 2.51 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.88 | 3.94 | 3.98 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.18 | 0.31 | 0.38 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.90 | 1.12 | 1.07 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.86 | 0.92 | 1.01 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.63 | 0.65 | 0.74 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.38 | -0.38 | -0.34 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 0.41 | 0.72 | 0.57 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.84 | 2.10 | 2.03 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.53 | 3.75 | 3.68 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.44 | 1.70 | 1.66 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.85 | 3.21 | 3.04 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.90 | 3.98 | 4.03 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.18 | 2.29 | 2.36 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.19 | -0.08 | -0.14 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.51 | 2.07 | 1.83 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.45 | 1.78 | 1.76 |
| 23 | A | Ap | 1 | -1 | 192.9 | -0.20 | 0.48 | 0.31 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.25 | 3.44 | 3.47 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.45 | 3.77 | 3.73 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.29 | 3.68 | 3.53 |
| MD | 2.35 | 2.55 | 2.52 | |||||
| MAD | 2.41 | 2.59 | 2.56 | |||||
| RMSD | 3.03 | 3.18 | 3.16 | |||||