Density functional: BPBE
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 | 2.90 | 3.06 | 3.25 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.18 | 6.60 | 6.79 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.77 | 8.19 | 8.41 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 9.26 | 9.68 | 9.94 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.02 | 1.07 | 1.51 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.65 | 1.68 | 2.01 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.58 | 3.72 | 4.10 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.59 | 3.00 | 3.41 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.19 | 0.37 | 0.56 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.62 | 2.74 | 3.28 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.54 | 3.59 | 4.05 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.95 | 1.95 | 2.18 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 8.44 | 9.36 | 9.04 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.02 | 1.77 | 1.91 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.55 | 3.13 | 3.21 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.31 | 1.98 | 2.32 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.63 | 5.62 | 5.47 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.52 | 5.76 | 6.12 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.52 | 2.82 | 3.32 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.89 | 1.43 | 1.32 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.32 | 1.59 | 1.50 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.10 | 4.04 | 4.53 |
| 23 | A | Ap | 1 | -1 | 192.9 | 4.07 | 5.98 | 6.16 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.93 | 3.46 | 3.76 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.61 | 4.56 | 4.76 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.33 | 3.39 | 3.36 |
| MD | 3.31 | 3.87 | 4.09 | |||||
| MAD | 3.33 | 3.87 | 4.09 | |||||
| RMSD | 4.08 | 4.57 | 4.74 | |||||