Density functional: XLYP
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) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | -0.43 | -0.17 | -0.17 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.37 | 5.82 | 5.90 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.21 | 7.67 | 7.80 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.82 | 9.30 | 9.45 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -2.09 | -2.01 | -1.56 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -1.57 | -1.52 | -1.18 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 0.04 | 0.25 | 0.62 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.22 | 2.60 | 3.44 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -0.83 | -0.16 | 0.25 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.05 | 1.25 | 2.01 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.31 | 1.39 | 2.04 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.43 | -1.43 | -1.20 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 7.21 | 7.99 | 7.73 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -1.01 | -0.27 | -0.09 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | -0.48 | 0.08 | 0.20 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -1.24 | -0.50 | -0.14 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.64 | 4.58 | 4.17 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.62 | 2.99 | 3.22 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.34 | 1.67 | 2.43 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 5.39 | 5.81 | 2.75 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.92 | 0.42 | 0.38 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.74 | 5.71 | 6.07 |
| 23 | A | Ap | 1 | -1 | 192.9 | 4.09 | 5.90 | 6.21 |
| 24 | T | Tp | 1 | -1 | 210.7 | 0.54 | 1.07 | 1.39 |
| 25 | G | Gp | 1 | -1 | 236.0 | 1.59 | 2.42 | 2.79 |
| 26 | C | Cp | 1 | -1 | 235.1 | 0.34 | 1.38 | 1.30 |
| MD | 1.83 | 2.39 | 2.53 | |||||
| MAD | 2.60 | 2.86 | 2.86 | |||||
| RMSD | 3.53 | 3.95 | 3.92 | |||||