Density functional: PBE1KCIS
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 | 1.99 | 2.10 | 2.09 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 3.91 | 4.14 | 4.14 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 5.11 | 5.33 | 5.37 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 6.26 | 6.49 | 6.54 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.28 | -0.24 | -0.07 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | 0.60 | 0.62 | 0.75 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.52 | 2.62 | 2.75 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.35 | -0.12 | 0.15 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | -2.10 | -1.72 | -1.67 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.32 | 0.41 | 0.69 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 1.08 | 1.11 | 1.36 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.10 | -1.10 | -1.01 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.12 | 3.60 | 3.40 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.10 | 0.33 | 0.30 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.78 | 2.13 | 2.08 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.16 | 0.26 | 0.30 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.08 | 2.65 | 2.37 |
| 18 | ass | assp | 1 | -1 | 210.2 | 3.19 | 3.27 | 3.40 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.88 | 1.06 | 1.32 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -3.03 | -2.86 | -4.05 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.30 | 0.59 | 0.32 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 0.30 | 0.86 | 0.92 |
| 23 | A | Ap | 1 | -1 | 192.9 | 0.04 | 1.16 | 1.04 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.78 | 2.04 | 2.17 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.23 | 2.73 | 2.78 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.50 | 2.13 | 1.95 |
| MD | 1.20 | 1.52 | 1.51 | |||||
| MAD | 1.77 | 1.99 | 2.04 | |||||
| RMSD | 2.37 | 2.54 | 2.61 | |||||