Density functional: SOGGA11X
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | p2 | p2p | 1 | -1 | 167.2 | 5.49 | 5.63 |
2 | p4 | p4p | 1 | -1 | 192.9 | 7.53 | 7.81 |
3 | p6 | p6p | 1 | -1 | 209.2 | 8.53 | 8.84 |
4 | p8 | p8p | 1 | -1 | 219.2 | 9.43 | 9.76 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.71 | 1.95 |
6 | h2o | h2op | 1 | -1 | 171.4 | 1.80 | 1.97 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 5.31 | 5.58 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.20 | 1.71 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 2.58 | 3.04 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 2.01 | 2.40 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.62 | 1.92 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.33 | 0.43 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.29 | 2.61 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.50 | 1.96 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.62 | 3.95 |
16 | gly | glyp | 1 | -1 | 218.2 | 1.71 | 2.24 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 4.92 | 5.29 |
18 | ass | assp | 1 | -1 | 210.2 | 4.20 | 4.47 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.28 | 3.75 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 1.03 | 0.73 |
21 | cys | cysp | 1 | -1 | 221.3 | 2.18 | 2.85 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 4.19 | 4.92 |
23 | A | Ap | 1 | -1 | 192.9 | 3.52 | 4.64 |
24 | T | Tp | 1 | -1 | 210.7 | 3.18 | 3.62 |
25 | G | Gp | 1 | -1 | 236.0 | 3.09 | 3.71 |
26 | C | Cp | 1 | -1 | 235.1 | 3.39 | 3.90 |
MD | 3.45 | 3.83 | |||||
MAD | 3.45 | 3.83 | |||||
RMSD | 4.12 | 4.46 |