Density functional: MN12L
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | 1.56 | 1.58 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 4.41 | 4.45 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.64 | 5.68 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 6.94 | 6.99 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.05 | 2.08 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 6.47 | 6.48 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.95 | 2.98 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | -3.94 | -3.88 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -2.36 | -2.31 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | -2.64 | -2.59 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | -0.50 | -0.46 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.03 | 0.04 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 5.02 | 5.07 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 3.13 | 3.19 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 6.53 | 6.57 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.55 | 1.62 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.23 | 2.29 |
| 18 | ass | assp | 1 | -1 | 210.2 | 6.56 | 6.61 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | -0.02 | 0.04 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.97 | -0.91 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.86 | 1.97 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | -0.70 | -0.60 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.27 | 0.43 |
| 24 | T | Tp | 1 | -1 | 210.7 | 5.24 | 5.32 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.09 | 4.19 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.22 | 3.30 |
| MD | 2.25 | 2.31 | |||||
| MAD | 3.11 | 3.14 | |||||
| RMSD | 3.78 | 3.82 | |||||