Density functional: HSE06
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 | 3.24 | 3.27 | 3.33 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.35 | 5.50 | 5.53 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.57 | 6.72 | 6.77 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.77 | 7.92 | 7.98 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.16 | 1.17 | 1.29 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.74 | 1.74 | 1.83 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.33 | 3.35 | 3.47 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.34 | 0.47 | 0.58 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.28 | 0.38 | 0.49 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.24 | 1.25 | 1.41 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.53 | 1.53 | 1.66 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.54 | 0.54 | 0.60 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.89 | 3.25 | 3.10 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.98 | 1.21 | 1.24 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.74 | 2.90 | 2.94 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.10 | 1.26 | 1.40 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.21 | 3.51 | 3.48 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.37 | 4.52 | 4.57 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.88 | 1.96 | 2.10 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.88 | -0.60 | -0.70 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.65 | 0.90 | 1.06 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.78 | 2.05 | 2.20 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.05 | 1.61 | 1.71 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.61 | 2.82 | 2.89 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.23 | 3.57 | 3.60 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.62 | 2.93 | 2.95 |
| MD | 2.36 | 2.53 | 2.59 | |||||
| MAD | 2.43 | 2.57 | 2.65 | |||||
| RMSD | 3.06 | 3.19 | 3.24 | |||||