Density functional: B1LYP
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 | 1.54 | 1.67 | 1.74 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.10 | 6.39 | 6.49 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.54 | 7.83 | 7.96 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.80 | 9.10 | 9.25 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.32 | -0.28 | 0.01 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.22 | 0.24 | 0.46 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.37 | 1.48 | 1.74 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.95 | 1.21 | 1.66 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.06 | 1.48 | 1.69 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.97 | 1.07 | 1.52 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.55 | 0.59 | 0.97 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.33 | -1.33 | -1.18 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.15 | 3.78 | 3.58 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.53 | 1.04 | 1.17 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.49 | 1.91 | 1.95 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.11 | 0.62 | 0.84 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.71 | 4.38 | 4.21 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.36 | 3.58 | 3.71 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.02 | 2.23 | 2.66 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 4.10 | 4.30 | 3.86 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.71 | 1.78 | 1.62 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.67 | 5.30 | 5.70 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.44 | 3.76 | 3.98 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.89 | 2.28 | 2.49 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.74 | 3.37 | 3.59 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.21 | 2.97 | 2.91 |
| MD | 2.33 | 2.72 | 2.87 | |||||
| MAD | 2.46 | 2.85 | 2.96 | |||||
| RMSD | 3.30 | 3.63 | 3.71 | |||||