Density functional: PBE0
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 | 3.50 | 3.56 | 3.65 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.39 | 5.57 | 5.66 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.57 | 6.76 | 6.86 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.71 | 7.89 | 8.00 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.34 | 1.36 | 1.55 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.02 | 2.03 | 2.17 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.61 | 3.67 | 3.83 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.35 | 0.49 | 0.69 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.37 | 0.58 | 0.68 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.37 | 1.42 | 1.64 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.71 | 1.73 | 1.92 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.93 | 0.93 | 1.03 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.89 | 3.31 | 3.17 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.14 | 1.44 | 1.53 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.02 | 3.26 | 3.31 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.28 | 1.56 | 1.71 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.24 | 3.63 | 3.62 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.45 | 4.65 | 4.74 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.98 | 2.10 | 2.30 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.38 | -1.23 | -1.16 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.78 | 1.37 | 1.31 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.62 | 1.97 | 2.22 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.10 | 1.86 | 2.00 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.86 | 3.11 | 3.24 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.30 | 3.69 | 3.80 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.72 | 3.16 | 3.17 |
| MD | 2.46 | 2.69 | 2.79 | |||||
| MAD | 2.56 | 2.78 | 2.88 | |||||
| RMSD | 3.14 | 3.32 | 3.40 | |||||