Density functional: HCTH
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 | 4.06 | 4.24 | 4.50 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.19 | 7.54 | 8.09 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.83 | 9.18 | 9.82 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.35 | 10.70 | 11.42 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.97 | 2.03 | 3.05 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.17 | 2.20 | 2.95 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.80 | 4.96 | 5.96 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 4.29 | 4.64 | 6.52 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 2.13 | 2.72 | 4.30 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.68 | 3.82 | 5.65 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.96 | 4.02 | 5.49 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 2.14 | 2.14 | 2.61 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 8.62 | 9.37 | 9.12 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.78 | 2.44 | 3.23 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.63 | 4.17 | 4.81 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 2.52 | 3.18 | 4.44 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.81 | 6.69 | 6.33 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.60 | 5.72 | 7.06 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.88 | 4.16 | 6.03 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.53 | 3.80 | -4.87 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 2.49 | 3.86 | 4.33 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.59 | 4.45 | 4.69 |
| 23 | A | Ap | 1 | -1 | 192.9 | 4.35 | 6.08 | 7.16 |
| 24 | T | Tp | 1 | -1 | 210.7 | 4.16 | 4.57 | 5.63 |
| 25 | G | Gp | 1 | -1 | 236.0 | 5.09 | 5.86 | 6.96 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.89 | 4.86 | 5.32 |
| MD | 4.40 | 4.90 | 5.41 | |||||
| MAD | 4.40 | 4.90 | 5.78 | |||||
| RMSD | 4.91 | 5.38 | 6.15 | |||||