Density functional: BMK
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 | 2.45 | 2.59 | 2.56 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.90 | 5.17 | 5.14 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.83 | 6.11 | 6.09 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 6.75 | 7.03 | 7.03 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.93 | 0.97 | 1.12 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.22 | 1.25 | 1.36 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.44 | 2.56 | 2.65 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.12 | 0.15 | 0.30 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -1.51 | -1.05 | -1.15 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | -1.16 | -1.05 | -0.84 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | -0.83 | -0.79 | -0.59 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.62 | -1.62 | -1.53 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 0.35 | 0.94 | 0.64 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.38 | 0.90 | 0.78 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.82 | 2.25 | 2.12 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.57 | 1.09 | 1.02 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.15 | 3.85 | 3.49 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.19 | 2.30 | 2.40 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | -0.70 | -0.48 | -0.32 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.54 | 2.75 | 2.54 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.13 | 2.22 | 1.73 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.23 | 2.90 | 2.87 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.92 | 2.27 | 1.92 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.46 | 1.79 | 1.85 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.42 | 3.03 | 2.96 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.74 | 3.51 | 3.19 |
| MD | 1.56 | 1.95 | 1.90 | |||||
| MAD | 2.01 | 2.33 | 2.24 | |||||
| RMSD | 2.58 | 2.87 | 2.79 | |||||