Density functional: PBEhPBE
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 | 0.92 | 1.01 | 0.99 |
2 | p4 | p4p | 1 | -1 | 192.9 | 3.90 | 4.10 | 4.08 |
3 | p6 | p6p | 1 | -1 | 209.2 | 5.42 | 5.62 | 5.61 |
4 | p8 | p8p | 1 | -1 | 219.2 | 6.86 | 7.06 | 7.07 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.93 | -0.90 | -0.79 |
6 | h2o | h2op | 1 | -1 | 171.4 | -0.26 | -0.25 | -0.16 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.70 | 1.77 | 1.86 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.87 | 1.05 | 1.24 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | -2.25 | -1.95 | -1.93 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 0.80 | 0.87 | 1.07 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.85 | 1.87 | 2.05 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.37 | 0.37 | 0.43 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 6.22 | 6.64 | 6.46 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.95 | -0.61 | -0.65 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 0.47 | 0.76 | 0.69 |
16 | gly | glyp | 1 | -1 | 218.2 | -0.68 | -0.32 | -0.33 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 2.48 | 2.95 | 2.72 |
18 | ass | assp | 1 | -1 | 210.2 | 3.21 | 3.32 | 3.34 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.67 | 0.81 | 0.99 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.07 | -0.92 | -1.62 |
21 | cys | cysp | 1 | -1 | 221.3 | -1.57 | -0.82 | -1.08 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 0.86 | 1.31 | 1.35 |
23 | A | Ap | 1 | -1 | 192.9 | 1.84 | 2.75 | 2.64 |
24 | T | Tp | 1 | -1 | 210.7 | 0.80 | 1.06 | 1.11 |
25 | G | Gp | 1 | -1 | 236.0 | 1.67 | 2.10 | 2.11 |
26 | C | Cp | 1 | -1 | 235.1 | 0.32 | 0.84 | 0.66 |
MD | 1.29 | 1.56 | 1.54 | |||||
MAD | 1.88 | 2.00 | 2.04 | |||||
RMSD | 2.59 | 2.74 | 2.74 |