Density functional: TPSSh
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 | 4.65 | 4.74 | 4.86 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 8.01 | 8.25 | 8.37 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 9.64 | 9.88 | 10.01 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 11.09 | 11.33 | 11.48 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.35 | 2.38 | 2.63 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.52 | 2.53 | 2.71 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.37 | 4.44 | 4.66 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.79 | 2.99 | 3.24 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.77 | 4.06 | 4.18 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.32 | 3.39 | 3.68 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.91 | 2.93 | 3.18 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 2.63 | 2.63 | 2.76 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.08 | 6.63 | 6.44 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 2.33 | 2.74 | 2.84 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.17 | 3.49 | 3.55 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 2.61 | 2.98 | 3.18 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.63 | 6.16 | 6.13 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.77 | 5.99 | 6.14 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.92 | 4.08 | 4.35 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 4.88 | 5.12 | 5.17 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.77 | 2.51 | 2.46 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.96 | 5.44 | 5.76 |
| 23 | A | Ap | 1 | -1 | 192.9 | 4.80 | 5.83 | 6.00 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.65 | 3.97 | 4.14 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.33 | 4.86 | 5.00 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.57 | 4.17 | 4.17 |
| MD | 4.44 | 4.75 | 4.89 | |||||
| MAD | 4.44 | 4.75 | 4.89 | |||||
| RMSD | 4.96 | 5.25 | 5.37 | |||||