Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | p2 | p2p | 1 | -1 | 167.2 | 4.04 | 4.33 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 8.91 | 9.31 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 10.62 | 11.04 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 12.17 | 12.60 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.91 | 2.71 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.61 | 3.22 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.32 | 4.93 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 5.06 | 5.82 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.29 | 3.59 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 4.16 | 4.90 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 4.23 | 4.93 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 2.08 | 2.55 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 11.33 | 11.19 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 3.38 | 3.85 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.31 | 4.68 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 3.25 | 3.93 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 7.57 | 7.69 |
| 18 | ass | assp | 1 | -1 | 210.2 | 6.86 | 7.48 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 4.59 | 5.33 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 6.85 | 7.20 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 3.76 | 3.74 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 7.29 | 8.11 |
| 23 | A | Ap | 1 | -1 | 192.9 | 8.37 | 8.97 |
| 24 | T | Tp | 1 | -1 | 210.7 | 4.83 | 5.37 |
| 25 | G | Gp | 1 | -1 | 236.0 | 5.76 | 6.42 |
| 26 | C | Cp | 1 | -1 | 235.1 | 4.91 | 5.19 |
| MD | 5.63 | 6.12 | |||||
| MAD | 5.63 | 6.12 | |||||
| RMSD | 6.26 | 6.68 | |||||