Density functional: B1P86
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 | 3.32 | 3.40 | 3.48 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.74 | 5.98 | 6.04 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.93 | 7.17 | 7.25 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.06 | 8.31 | 8.40 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.32 | 1.34 | 1.54 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.14 | 2.16 | 2.30 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.37 | 3.43 | 3.60 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.48 | 0.69 | 0.86 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.62 | 0.90 | 0.97 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.39 | 1.45 | 1.69 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.61 | 1.64 | 1.84 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.86 | 0.86 | 0.96 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.46 | 4.04 | 3.80 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.38 | 1.79 | 1.82 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.09 | 3.41 | 3.42 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.23 | 1.59 | 1.72 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.47 | 4.01 | 3.92 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.73 | 4.94 | 5.06 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.10 | 2.26 | 2.47 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.01 | 0.28 | 0.29 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.74 | 1.45 | 1.37 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.41 | 2.92 | 3.11 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.45 | 2.50 | 2.53 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.88 | 3.21 | 3.33 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.27 | 3.82 | 3.87 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.69 | 3.29 | 3.23 |
| MD | 2.64 | 2.96 | 3.03 | |||||
| MAD | 2.64 | 2.96 | 3.03 | |||||
| RMSD | 3.27 | 3.53 | 3.59 | |||||