Density functional: τHCTHhyb
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 | 3.71 | 3.82 | 3.82 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.35 | 7.58 | 7.60 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.74 | 8.97 | 9.02 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.03 | 10.27 | 10.33 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.69 | 1.73 | 1.92 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.32 | 2.34 | 2.48 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.91 | 4.00 | 4.16 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.26 | 2.47 | 2.82 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.45 | 1.80 | 1.94 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.28 | 2.36 | 2.70 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.56 | 2.59 | 2.88 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.70 | 0.70 | 0.80 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.08 | 6.58 | 6.38 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.84 | 2.25 | 2.28 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.32 | 3.66 | 3.64 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.72 | 2.14 | 2.23 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.16 | 5.71 | 5.46 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.45 | 5.59 | 5.67 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.85 | 3.02 | 3.35 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.49 | 3.66 | 2.18 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.29 | 2.17 | 1.98 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.72 | 5.24 | 5.39 |
| 23 | A | Ap | 1 | -1 | 192.9 | 3.91 | 4.98 | 5.02 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.37 | 3.68 | 3.81 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.99 | 4.49 | 4.59 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.30 | 3.91 | 3.79 |
| MD | 3.75 | 4.06 | 4.09 | |||||
| MAD | 3.75 | 4.06 | 4.09 | |||||
| RMSD | 4.37 | 4.65 | 4.67 | |||||