Density functional: PBEh1PBE
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 | 3.32 | 3.39 | 3.37 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.36 | 5.54 | 5.51 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.53 | 6.71 | 6.70 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.65 | 7.84 | 7.83 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.19 | 1.21 | 1.31 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.77 | 1.78 | 1.85 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.40 | 3.46 | 3.53 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.30 | 0.44 | 0.61 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.32 | 0.54 | 0.57 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.24 | 1.30 | 1.46 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.54 | 1.56 | 1.70 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.55 | 0.55 | 0.60 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.80 | 3.19 | 3.01 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.00 | 1.29 | 1.25 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.76 | 3.00 | 2.95 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.13 | 1.42 | 1.42 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.22 | 3.61 | 3.43 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.31 | 4.49 | 4.41 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.91 | 2.03 | 2.17 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.04 | -0.92 | -1.37 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.68 | 1.31 | 1.11 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.73 | 2.07 | 2.14 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.07 | 1.83 | 1.75 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.62 | 2.87 | 2.89 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.26 | 3.64 | 3.63 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.67 | 3.12 | 2.97 |
| MD | 2.36 | 2.59 | 2.57 | |||||
| MAD | 2.44 | 2.66 | 2.67 | |||||
| RMSD | 3.05 | 3.23 | 3.22 | |||||