Density functional: M06
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 | 2.85 | 2.86 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.68 | 6.73 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.70 | 7.76 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.69 | 8.75 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.01 | 0.01 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.26 | 2.26 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.74 | 2.74 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.03 | 1.05 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.15 | -0.14 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.04 | 1.04 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.07 | 1.07 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 4.37 | 4.37 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 4.68 | 4.82 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.64 | 0.69 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.59 | 2.64 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.35 | -0.29 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.93 | 5.00 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.99 | 3.15 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.56 | 1.58 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 4.02 | 4.06 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.36 | 0.48 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.07 | 4.11 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.58 | 2.72 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.99 | 2.09 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.31 | 2.42 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.38 | 2.47 |
| MD | 2.81 | 2.86 | |||||
| MAD | 2.85 | 2.90 | |||||
| RMSD | 3.63 | 3.67 | |||||