Density functional: M05
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | 5.20 | 5.24 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 8.32 | 8.44 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.93 | 9.05 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 9.67 | 9.80 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.71 | -0.70 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.09 | 0.10 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.53 | 4.56 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 3.43 | 3.52 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.83 | 0.97 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.95 | 0.98 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.21 | 0.22 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 3.61 | 3.61 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.88 | 4.15 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.05 | 0.24 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.63 | 1.79 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.56 | -0.38 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.59 | 5.83 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.16 | 2.32 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.28 | 1.35 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.01 | 2.08 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.08 | 0.32 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 1.88 | 2.09 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.93 | 3.41 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.12 | 1.30 |
| 25 | G | Gp | 1 | -1 | 236.0 | 1.24 | 1.49 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.73 | 2.02 |
| MD | 2.69 | 2.84 | |||||
| MAD | 2.79 | 2.92 | |||||
| RMSD | 3.90 | 4.00 | |||||