Density functional: rPW86PBE
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 | 1.30 | 1.37 | 1.50 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.82 | 6.02 | 6.15 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.53 | 7.73 | 7.88 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 9.09 | 9.29 | 9.45 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.49 | -0.47 | -0.23 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -0.32 | -0.31 | -0.13 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.83 | 1.89 | 2.10 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.94 | 3.10 | 3.35 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.03 | 0.18 | 0.34 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.31 | 2.36 | 2.64 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.71 | 2.73 | 2.96 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.45 | 0.45 | 0.57 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 7.65 | 8.12 | 7.97 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.15 | 0.18 | 0.31 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.65 | 0.91 | 1.00 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.05 | 0.35 | 0.58 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.20 | 4.63 | 4.66 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.48 | 3.69 | 3.84 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.44 | 2.57 | 2.83 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.41 | 3.62 | 3.68 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.17 | 0.42 | 0.45 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.16 | 4.55 | 4.88 |
| 23 | A | Ap | 1 | -1 | 192.9 | 4.38 | 5.21 | 5.45 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.44 | 1.71 | 1.88 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.72 | 3.15 | 3.32 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.47 | 1.95 | 2.02 |
| MD | 2.65 | 2.90 | 3.06 | |||||
| MAD | 2.74 | 2.96 | 3.08 | |||||
| RMSD | 3.69 | 3.91 | 4.01 | |||||