Density functional: M06L
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) | ||
---|---|---|---|---|---|---|---|
1 | p2 | p2p | 1 | -1 | 167.2 | 4.41 | 4.41 |
2 | p4 | p4p | 1 | -1 | 192.9 | 8.68 | 8.69 |
3 | p6 | p6p | 1 | -1 | 209.2 | 10.62 | 10.64 |
4 | p8 | p8p | 1 | -1 | 219.2 | 12.33 | 12.35 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.93 | 2.93 |
6 | h2o | h2op | 1 | -1 | 171.4 | 3.79 | 3.79 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 5.30 | 5.30 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.15 | -0.15 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.86 | 1.86 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 3.66 | 3.66 |
11 | hcl | hclp | 1 | -1 | 137.8 | 3.53 | 3.53 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.80 | 0.80 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 9.49 | 9.53 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 2.54 | 2.55 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.95 | 4.96 |
16 | gly | glyp | 1 | -1 | 218.2 | 3.39 | 3.42 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 7.95 | 7.97 |
18 | ass | assp | 1 | -1 | 210.2 | 5.82 | 5.87 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 4.33 | 4.33 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 5.05 | 5.06 |
21 | cys | cysp | 1 | -1 | 221.3 | 3.26 | 3.31 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.37 | 5.39 |
23 | A | Ap | 1 | -1 | 192.9 | 5.95 | 5.98 |
24 | T | Tp | 1 | -1 | 210.7 | 5.02 | 5.07 |
25 | G | Gp | 1 | -1 | 236.0 | 5.69 | 5.73 |
26 | C | Cp | 1 | -1 | 235.1 | 5.61 | 5.64 |
MD | 5.08 | 5.10 | |||||
MAD | 5.09 | 5.11 | |||||
RMSD | 5.81 | 5.83 |