Density functional: HSE03
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 | 3.70 | 3.76 | 3.76 |
2 | p4 | p4p | 1 | -1 | 192.9 | 5.97 | 6.13 | 6.12 |
3 | p6 | p6p | 1 | -1 | 209.2 | 7.23 | 7.40 | 7.40 |
4 | p8 | p8p | 1 | -1 | 219.2 | 8.45 | 8.63 | 8.64 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.62 | 1.64 | 1.74 |
6 | h2o | h2op | 1 | -1 | 171.4 | 2.04 | 2.05 | 2.13 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.76 | 3.82 | 3.90 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.90 | 1.04 | 1.21 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.13 | 1.35 | 1.39 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 1.83 | 1.88 | 2.06 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.92 | 1.94 | 2.09 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.79 | 0.79 | 0.84 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.01 | 3.38 | 3.21 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.39 | 1.67 | 1.65 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.14 | 3.37 | 3.33 |
16 | gly | glyp | 1 | -1 | 218.2 | 1.57 | 1.85 | 1.87 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 3.78 | 4.15 | 3.99 |
18 | ass | assp | 1 | -1 | 210.2 | 4.85 | 5.01 | 4.96 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.53 | 2.65 | 2.80 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.09 | 0.20 | -0.29 |
21 | cys | cysp | 1 | -1 | 221.3 | 1.15 | 1.76 | 1.59 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.53 | 2.87 | 2.96 |
23 | A | Ap | 1 | -1 | 192.9 | 1.54 | 2.27 | 2.23 |
24 | T | Tp | 1 | -1 | 210.7 | 3.08 | 3.31 | 3.35 |
25 | G | Gp | 1 | -1 | 236.0 | 3.79 | 4.15 | 4.17 |
26 | C | Cp | 1 | -1 | 235.1 | 3.21 | 3.63 | 3.52 |
MD | 2.88 | 3.10 | 3.10 | |||||
MAD | 2.88 | 3.10 | 3.12 | |||||
RMSD | 3.48 | 3.67 | 3.67 |