Density functional: revTPSS
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 | 4.67 | 4.76 | 4.89 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.90 | 8.12 | 8.26 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 9.73 | 9.96 | 10.11 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 11.33 | 11.56 | 11.73 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.72 | 1.75 | 2.01 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.35 | 1.36 | 1.56 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.41 | 4.49 | 4.71 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 3.33 | 3.52 | 3.79 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 4.26 | 4.56 | 4.68 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.65 | 3.72 | 4.02 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.12 | 3.15 | 3.41 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 2.38 | 2.38 | 2.52 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.62 | 7.10 | 6.97 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.72 | 1.10 | 1.24 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.67 | 1.98 | 2.05 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.81 | 2.18 | 2.39 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.67 | 6.17 | 6.16 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.54 | 4.75 | 4.94 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.84 | 4.00 | 4.28 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 7.07 | 7.23 | 7.35 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.90 | 1.69 | 1.57 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.25 | 5.70 | 6.05 |
| 23 | A | Ap | 1 | -1 | 192.9 | 5.82 | 6.80 | 7.00 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.40 | 2.70 | 2.89 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.94 | 3.42 | 3.60 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.13 | 2.69 | 2.73 |
| MD | 4.20 | 4.49 | 4.65 | |||||
| MAD | 4.20 | 4.49 | 4.65 | |||||
| RMSD | 4.96 | 5.21 | 5.34 | |||||