Density functional: PBE
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 | 1.18 | 1.23 | 1.38 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 3.98 | 4.16 | 4.32 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.51 | 5.69 | 5.86 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 6.97 | 7.15 | 7.34 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.73 | -0.71 | -0.46 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.06 | 0.07 | 0.26 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.00 | 2.04 | 2.28 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.90 | 1.04 | 1.31 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -2.19 | -2.01 | -1.82 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.94 | 0.98 | 1.27 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.05 | 2.06 | 2.30 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.80 | 0.80 | 0.93 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.37 | 6.80 | 6.69 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.75 | -0.46 | -0.29 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.82 | 1.04 | 1.17 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.48 | -0.22 | 0.06 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.56 | 2.93 | 3.00 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.40 | 3.60 | 3.77 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.75 | 0.86 | 1.14 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.51 | -1.31 | -1.25 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -1.43 | -0.93 | -0.82 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 0.77 | 1.11 | 1.48 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.92 | 2.65 | 2.97 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.11 | 1.36 | 1.56 |
| 25 | G | Gp | 1 | -1 | 236.0 | 1.73 | 2.12 | 2.32 |
| 26 | C | Cp | 1 | -1 | 235.1 | 0.38 | 0.80 | 0.92 |
| MD | 1.43 | 1.65 | 1.83 | |||||
| MAD | 1.97 | 2.08 | 2.19 | |||||
| RMSD | 2.67 | 2.81 | 2.91 | |||||