Density functional: N12
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 | 3.02 | 3.18 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.96 | 7.31 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.68 | 9.03 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.24 | 10.60 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.55 | 1.59 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.20 | 2.23 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.41 | 3.55 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.05 | 1.37 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.71 | 1.23 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.46 | 1.58 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.94 | 1.98 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.28 | -0.28 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 4.97 | 5.74 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.96 | 2.58 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.41 | 3.92 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.80 | 2.42 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.94 | 5.76 |
| 18 | ass | assp | 1 | -1 | 210.2 | 6.76 | 7.00 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.33 | 2.59 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.68 | -0.43 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.14 | 2.44 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.63 | 3.40 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.74 | 4.36 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.87 | 4.32 |
| 25 | G | Gp | 1 | -1 | 236.0 | 5.57 | 6.33 |
| 26 | C | Cp | 1 | -1 | 235.1 | 4.01 | 4.94 |
| MD | 3.32 | 3.80 | |||||
| MAD | 3.40 | 3.85 | |||||
| RMSD | 4.21 | 4.63 | |||||