Density functional: TPSS1KCIS
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 | 4.08 | 4.21 | 4.21 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.31 | 7.58 | 7.62 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.86 | 9.13 | 9.20 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.24 | 10.52 | 10.61 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.63 | 1.67 | 1.93 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.83 | 1.85 | 2.04 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.88 | 4.00 | 4.21 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.61 | 2.87 | 3.33 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 2.85 | 3.30 | 3.49 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.74 | 2.85 | 3.29 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.44 | 2.48 | 2.86 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.94 | 1.94 | 2.06 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 5.45 | 6.02 | 5.80 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.81 | 2.32 | 2.36 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.66 | 3.07 | 3.07 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.94 | 2.44 | 2.58 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 4.94 | 5.62 | 5.29 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.10 | 5.21 | 5.39 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.42 | 3.63 | 4.06 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.99 | 4.20 | 1.92 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.41 | 2.47 | 2.25 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.20 | 4.86 | 5.01 |
| 23 | A | Ap | 1 | -1 | 192.9 | 3.94 | 5.26 | 5.29 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.17 | 3.50 | 3.70 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.91 | 4.51 | 4.66 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.16 | 3.91 | 3.75 |
| MD | 3.83 | 4.21 | 4.23 | |||||
| MAD | 3.83 | 4.21 | 4.23 | |||||
| RMSD | 4.38 | 4.72 | 4.74 | |||||