Density functional: TPSS0
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 | 5.55 | 5.64 | 5.78 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 8.29 | 8.52 | 8.68 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 9.64 | 9.88 | 10.06 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.86 | 11.10 | 11.29 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 3.09 | 3.12 | 3.41 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 3.31 | 3.32 | 3.54 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 5.02 | 5.09 | 5.36 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.02 | 2.21 | 2.54 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 4.37 | 4.65 | 4.85 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.16 | 3.23 | 3.58 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.46 | 2.49 | 2.79 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 2.17 | 2.17 | 2.32 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.96 | 4.49 | 4.33 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 3.00 | 3.40 | 3.57 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.18 | 4.49 | 4.60 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 3.15 | 3.51 | 3.79 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.65 | 6.16 | 6.17 |
| 18 | ass | assp | 1 | -1 | 210.2 | 6.00 | 6.22 | 6.41 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 4.20 | 4.36 | 4.71 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.80 | 4.01 | 4.04 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 2.65 | 3.40 | 3.39 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.94 | 5.41 | 5.83 |
| 23 | A | Ap | 1 | -1 | 192.9 | 3.94 | 4.94 | 5.23 |
| 24 | T | Tp | 1 | -1 | 210.7 | 4.29 | 4.61 | 4.82 |
| 25 | G | Gp | 1 | -1 | 236.0 | 4.87 | 5.38 | 5.59 |
| 26 | C | Cp | 1 | -1 | 235.1 | 4.51 | 5.09 | 5.15 |
| MD | 4.58 | 4.88 | 5.07 | |||||
| MAD | 4.58 | 4.88 | 5.07 | |||||
| RMSD | 5.04 | 5.32 | 5.49 | |||||