Density functional: RPBE
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 | 3.36 | 3.91 | 4.14 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.07 | 7.74 | 8.28 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.68 | 9.40 | 9.99 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.17 | 10.92 | 11.56 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.66 | 0.86 | 2.04 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.02 | 1.13 | 2.02 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.02 | 4.42 | 5.47 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 3.62 | 4.04 | 5.82 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.27 | 1.04 | 2.41 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.95 | 3.34 | 4.99 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.72 | 3.89 | 5.34 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.66 | 1.66 | 2.30 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 9.55 | 10.32 | 10.16 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.82 | 1.70 | 2.54 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.28 | 2.90 | 3.70 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.25 | 2.24 | 3.53 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.44 | 6.54 | 6.43 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.73 | 5.38 | 6.51 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.93 | 3.40 | 5.17 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.15 | 2.56 | 0.12 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.00 | 2.58 | 3.11 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.36 | 5.73 | 6.53 |
| 23 | A | Ap | 1 | -1 | 192.9 | 5.66 | 7.85 | 8.97 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.87 | 3.57 | 4.57 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.24 | 4.15 | 5.39 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.21 | 3.42 | 4.02 |
| MD | 3.68 | 4.41 | 5.20 | |||||
| MAD | 3.68 | 4.41 | 5.20 | |||||
| RMSD | 4.54 | 5.21 | 5.89 | |||||