Density functional: B3LYP
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 | 1.26 | 1.37 | 1.56 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.67 | 5.96 | 6.17 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 7.17 | 7.46 | 7.71 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 8.50 | 8.79 | 9.06 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.44 | -0.41 | -0.02 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.17 | 0.19 | 0.48 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.24 | 1.34 | 1.69 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.99 | 1.24 | 1.68 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.55 | 0.93 | 1.19 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.96 | 1.05 | 1.52 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.82 | 0.85 | 1.26 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.07 | -1.07 | -0.88 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.66 | 4.30 | 4.13 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.32 | 0.82 | 1.05 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.29 | 1.69 | 1.83 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.03 | 0.44 | 0.81 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 3.42 | 4.07 | 4.09 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.39 | 3.63 | 3.91 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.77 | 1.98 | 2.44 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.66 | 3.91 | 3.96 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.30 | 1.28 | 1.26 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.05 | 4.65 | 5.21 |
| 23 | A | Ap | 1 | -1 | 192.9 | 2.21 | 3.48 | 3.88 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.74 | 2.12 | 2.42 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.65 | 3.28 | 3.58 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.93 | 2.67 | 2.77 |
| MD | 2.16 | 2.54 | 2.80 | |||||
| MAD | 2.28 | 2.65 | 2.87 | |||||
| RMSD | 3.12 | 3.43 | 3.62 | |||||