Density functional: B2GPPLYP
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 | 0.93 | 0.98 | 0.98 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 3.31 | 3.42 | 3.43 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 4.36 | 4.47 | 4.49 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 5.33 | 5.44 | 5.47 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.26 | -0.24 | -0.16 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.16 | 0.17 | 0.24 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | -0.05 | -0.01 | 0.06 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.02 | 0.12 | 0.25 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.62 | 1.78 | 1.82 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.21 | 0.25 | 0.38 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | -0.29 | -0.28 | -0.16 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -0.79 | -0.79 | -0.75 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 1.04 | 1.27 | 1.18 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.08 | 0.27 | 0.28 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.18 | 0.34 | 0.33 |
| 16 | gly | glyp | 1 | -1 | 218.2 | 0.05 | 0.24 | 0.27 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 0.33 | 0.59 | 0.48 |
| 18 | ass | assp | 1 | -1 | 210.2 | 1.00 | 1.06 | 1.11 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.66 | 0.74 | 0.86 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.09 | 2.17 | 1.73 |
| 21 | cys | cysp | 1 | -1 | 221.3 | 0.27 | 0.67 | 0.56 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 0.19 | 0.43 | 0.49 |
| 23 | A | Ap | 1 | -1 | 192.9 | -1.59 | -1.10 | -1.11 |
| 24 | T | Tp | 1 | -1 | 210.7 | 0.53 | 0.66 | 0.72 |
| 25 | G | Gp | 1 | -1 | 236.0 | 0.80 | 1.04 | 1.07 |
| 26 | C | Cp | 1 | -1 | 235.1 | 0.65 | 0.93 | 0.87 |
| MD | 0.80 | 0.95 | 0.96 | |||||
| MAD | 1.03 | 1.13 | 1.13 | |||||
| RMSD | 1.68 | 1.74 | 1.73 | |||||