Density functional: BHLYP
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 | 3.57 | 3.66 | 3.77 |
2 | p4 | p4p | 1 | -1 | 192.9 | 7.60 | 7.82 | 7.95 |
3 | p6 | p6p | 1 | -1 | 209.2 | 8.65 | 8.88 | 9.03 |
4 | p8 | p8p | 1 | -1 | 219.2 | 9.54 | 9.77 | 9.93 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.31 | 1.34 | 1.61 |
6 | h2o | h2op | 1 | -1 | 171.4 | 1.75 | 1.77 | 1.97 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.71 | 2.80 | 3.03 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.07 | 0.26 | 0.59 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 3.33 | 3.64 | 3.81 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 1.20 | 1.27 | 1.62 |
11 | hcl | hclp | 1 | -1 | 137.8 | 0.08 | 0.11 | 0.41 |
12 | h2 | h2p | 1 | -1 | 106.2 | -1.44 | -1.44 | -1.30 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | -0.08 | 0.42 | 0.27 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 2.02 | 2.41 | 2.55 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.40 | 3.73 | 3.80 |
16 | gly | glyp | 1 | -1 | 218.2 | 1.42 | 1.81 | 2.03 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 4.75 | 5.26 | 5.21 |
18 | ass | assp | 1 | -1 | 210.2 | 4.12 | 4.32 | 4.49 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.14 | 3.30 | 3.64 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 3.82 | 3.97 | 3.91 |
21 | cys | cysp | 1 | -1 | 221.3 | 2.40 | 3.22 | 3.12 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.79 | 6.27 | 6.64 |
23 | A | Ap | 1 | -1 | 192.9 | 2.52 | 3.53 | 3.76 |
24 | T | Tp | 1 | -1 | 210.7 | 3.09 | 3.39 | 3.59 |
25 | G | Gp | 1 | -1 | 236.0 | 3.97 | 4.45 | 4.65 |
26 | C | Cp | 1 | -1 | 235.1 | 4.10 | 4.69 | 4.71 |
MD | 3.19 | 3.49 | 3.65 | |||||
MAD | 3.30 | 3.60 | 3.75 | |||||
RMSD | 4.08 | 4.34 | 4.47 |