Density functional: TPSS
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 | 4.14 | 4.29 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.89 | 8.14 | 8.29 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 9.69 | 9.94 | 10.10 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 11.28 | 11.54 | 11.72 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.85 | 1.87 | 2.16 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.97 | 1.99 | 2.20 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.95 | 4.02 | 4.27 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 3.32 | 3.55 | 3.82 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.38 | 3.66 | 3.83 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 3.45 | 3.52 | 3.85 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.23 | 3.25 | 3.53 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 2.95 | 2.95 | 3.09 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 7.62 | 8.21 | 8.01 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.87 | 2.30 | 2.43 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.51 | 2.84 | 2.93 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 2.24 | 2.61 | 2.88 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.74 | 6.29 | 6.28 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.64 | 5.85 | 6.06 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.76 | 3.92 | 4.24 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 5.61 | 5.92 | 5.91 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.16 | 1.87 | 1.91 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.05 | 5.58 | 5.94 |
| 23 | A | Ap | 1 | -1 | 192.9 | 5.59 | 6.67 | 6.89 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.19 | 3.52 | 3.72 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.97 | 4.54 | 4.70 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.94 | 3.56 | 3.60 |
| MD | 4.38 | 4.70 | 4.87 | |||||
| MAD | 4.38 | 4.70 | 4.87 | |||||
| RMSD | 5.01 | 5.31 | 5.45 | |||||