Density functional: B97-2
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 | 5.47 | 5.63 | 5.70 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 8.41 | 8.73 | 8.92 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 9.73 | 10.06 | 10.30 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.95 | 11.28 | 11.56 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 3.08 | 3.13 | 3.62 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 3.43 | 3.46 | 3.82 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 5.45 | 5.59 | 6.04 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 3.08 | 3.39 | 4.36 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.28 | 3.81 | 4.43 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.56 | 3.68 | 4.56 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.46 | 3.51 | 4.23 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.90 | 1.90 | 2.12 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.03 | 6.71 | 6.49 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 3.09 | 3.69 | 3.98 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.82 | 5.31 | 5.49 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 3.23 | 3.83 | 4.32 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 6.10 | 6.90 | 6.52 |
| 18 | ass | assp | 1 | -1 | 210.2 | 6.45 | 6.58 | 7.11 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 4.38 | 4.63 | 5.52 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.05 | 3.30 | -1.76 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 3.12 | 4.37 | 4.37 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.99 | 5.77 | 6.07 |
| 23 | A | Ap | 1 | -1 | 192.9 | 4.36 | 5.91 | 6.35 |
| 24 | T | Tp | 1 | -1 | 210.7 | 4.90 | 5.30 | 5.75 |
| 25 | G | Gp | 1 | -1 | 236.0 | 5.41 | 6.12 | 6.57 |
| 26 | C | Cp | 1 | -1 | 235.1 | 4.89 | 5.77 | 5.79 |
| MD | 4.87 | 5.32 | 5.47 | |||||
| MAD | 4.87 | 5.32 | 5.61 | |||||
| RMSD | 5.31 | 5.74 | 6.00 | |||||