Density functional: M052X
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 | 1.33 | 1.33 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 2.63 | 2.66 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 3.04 | 3.08 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 3.63 | 3.67 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -1.03 | -1.03 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -0.35 | -0.35 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 0.51 | 0.51 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.95 | 1.95 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.20 | 1.21 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | -0.07 | -0.07 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | -0.84 | -0.84 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -2.56 | -2.56 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | -1.84 | -1.75 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.22 | -0.19 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.25 | 0.28 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -1.37 | -1.32 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | -0.90 | -0.85 |
| 18 | ass | assp | 1 | -1 | 210.2 | 0.37 | 0.48 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.15 | 0.17 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.45 | -0.44 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.72 | -0.62 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | -1.52 | -1.50 |
| 23 | A | Ap | 1 | -1 | 192.9 | -1.99 | -1.90 |
| 24 | T | Tp | 1 | -1 | 210.7 | 0.09 | 0.17 |
| 25 | G | Gp | 1 | -1 | 236.0 | 0.16 | 0.23 |
| 26 | C | Cp | 1 | -1 | 235.1 | -0.34 | -0.28 |
| MD | 0.04 | 0.08 | |||||
| MAD | 1.13 | 1.13 | |||||
| RMSD | 1.50 | 1.50 | |||||