Density functional: B1B95
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 | 3.06 | 3.18 | 3.20 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.85 | 5.10 | 5.13 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.15 | 6.41 | 6.46 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.36 | 7.62 | 7.68 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.82 | 0.85 | 1.05 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.69 | 1.72 | 1.86 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.40 | 3.50 | 3.65 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.31 | 1.55 | 1.78 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.20 | 0.20 | 0.22 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.26 | 1.35 | 1.62 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.60 | 1.64 | 1.88 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.09 | 0.09 | 0.19 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.56 | 4.10 | 3.88 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.19 | 1.64 | 1.63 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.62 | 3.00 | 2.95 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.94 | 1.40 | 1.44 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.87 | 3.49 | 3.26 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.91 | 4.04 | 4.18 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.94 | 2.14 | 2.38 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.58 | 0.77 | 0.56 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.67 | 1.64 | 1.32 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.42 | 2.02 | 2.15 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.75 | 1.95 | 1.85 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.83 | 3.15 | 3.27 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.07 | 3.62 | 3.67 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.41 | 3.09 | 2.92 |
| MD | 2.31 | 2.66 | 2.70 | |||||
| MAD | 2.33 | 2.66 | 2.70 | |||||
| RMSD | 2.92 | 3.19 | 3.22 | |||||