Density functional: revPBE
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 | 3.36 | 3.68 | 3.97 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 6.91 | 7.44 | 7.79 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.51 | 9.06 | 9.44 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 10.01 | 10.57 | 10.97 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.85 | 0.95 | 1.64 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 1.28 | 1.34 | 1.85 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.03 | 4.29 | 4.84 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 3.42 | 3.84 | 4.49 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.19 | 0.97 | 1.20 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 2.94 | 3.18 | 3.86 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 3.77 | 3.86 | 4.49 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 1.83 | 1.84 | 2.22 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 9.41 | 10.29 | 10.10 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.94 | 1.78 | 2.15 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.45 | 3.08 | 3.35 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.36 | 2.22 | 2.79 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.31 | 6.38 | 6.42 |
| 18 | ass | assp | 1 | -1 | 210.2 | 5.04 | 5.48 | 6.04 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.89 | 3.28 | 3.95 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 1.79 | 2.23 | 2.44 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.91 | 2.47 | 2.39 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.05 | 5.19 | 5.94 |
| 23 | A | Ap | 1 | -1 | 192.9 | 5.33 | 7.40 | 7.90 |
| 24 | T | Tp | 1 | -1 | 210.7 | 2.97 | 3.59 | 4.06 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.43 | 4.36 | 4.88 |
| 26 | C | Cp | 1 | -1 | 235.1 | 2.33 | 3.52 | 3.70 |
| MD | 3.66 | 4.32 | 4.73 | |||||
| MAD | 3.66 | 4.32 | 4.73 | |||||
| RMSD | 4.48 | 5.08 | 5.40 | |||||