Density functional: X3LYP
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 | 0.86 | 0.97 | 1.03 |
| 2 | p4 | p4p | 1 | -1 | 192.9 | 5.13 | 5.41 | 5.47 |
| 3 | p6 | p6p | 1 | -1 | 209.2 | 6.58 | 6.86 | 6.95 |
| 4 | p8 | p8p | 1 | -1 | 219.2 | 7.88 | 8.16 | 8.27 |
| 5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.81 | -0.77 | -0.52 |
| 6 | h2o | h2op | 1 | -1 | 171.4 | -0.13 | -0.11 | 0.08 |
| 7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 0.84 | 0.93 | 1.15 |
| 8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.42 | 0.71 | 1.00 |
| 9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.14 | 0.51 | 0.65 |
| 10 | h2s | h2sp | 1 | -1 | 174.3 | 0.46 | 0.55 | 0.91 |
| 11 | hcl | hclp | 1 | -1 | 137.8 | 0.27 | 0.30 | 0.61 |
| 12 | h2 | h2p | 1 | -1 | 106.2 | -1.43 | -1.43 | -1.30 |
| 13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.85 | 3.40 | 3.22 |
| 14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.04 | 0.45 | 0.50 |
| 15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.96 | 1.32 | 1.35 |
| 16 | gly | glyp | 1 | -1 | 218.2 | -0.42 | 0.01 | 0.19 |
| 17 | phenol | phenolp | 1 | -1 | 200.4 | 2.90 | 3.53 | 3.34 |
| 18 | ass | assp | 1 | -1 | 210.2 | 2.94 | 3.16 | 3.25 |
| 19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.32 | 1.52 | 1.86 |
| 20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 2.98 | 3.40 | 2.86 |
| 21 | cys | cysp | 1 | -1 | 221.3 | -0.07 | 0.69 | 0.70 |
| 22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.49 | 4.09 | 4.35 |
| 23 | A | Ap | 1 | -1 | 192.9 | 1.54 | 2.73 | 2.84 |
| 24 | T | Tp | 1 | -1 | 210.7 | 1.35 | 1.71 | 1.86 |
| 25 | G | Gp | 1 | -1 | 236.0 | 2.23 | 2.84 | 2.94 |
| 26 | C | Cp | 1 | -1 | 235.1 | 1.53 | 2.20 | 2.13 |
| MD | 1.68 | 2.04 | 2.14 | |||||
| MAD | 1.90 | 2.22 | 2.28 | |||||
| RMSD | 2.75 | 3.03 | 3.06 | |||||