Density functional: B97-1
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 | 3.58 | 3.69 | 3.69 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 7.18 | 7.39 | 7.41 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 8.52 | 8.73 | 8.77 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 9.74 | 9.95 | 10.01 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.59 | 1.63 | 1.80 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 2.03 | 2.05 | 2.18 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.67 | 3.76 | 3.89 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.74 | 1.94 | 2.20 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.12 | 1.47 | 1.52 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 1.88 | 1.96 | 2.23 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 2.14 | 2.17 | 2.40 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | 0.37 | 0.37 | 0.46 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 5.25 | 5.70 | 5.51 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.70 | 2.09 | 2.08 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.28 | 3.60 | 3.57 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 1.74 | 2.12 | 2.18 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 5.00 | 5.52 | 5.28 |
| 18 | ass | assp | 1 | -1 | 210.2 | 4.81 | 4.88 | 5.03 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.59 | 2.76 | 3.00 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.54 | 2.70 | 1.73 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 1.75 | 2.56 | 2.32 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.89 | 5.40 | 5.47 |
| 23 | A | Ap | 1 | -1 | 192.9 | 3.78 | 4.81 | 4.72 |
| 24 | T | Tp | 1 | -1 | 210.7 | 3.35 | 3.60 | 3.73 |
| 25 | G | Gp | 1 | -1 | 236.0 | 3.71 | 4.16 | 4.23 |
| 26 | C | Cp | 1 | -1 | 235.1 | 3.29 | 3.86 | 3.71 |
| MD | 3.51 | 3.80 | 3.81 | |||||
| MAD | 3.51 | 3.80 | 3.81 | |||||
| RMSD | 4.15 | 4.41 | 4.42 | |||||