Density functional: B3P86
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 | 2.67 | 2.76 | 2.85 |
2 | p4 | p4p | 1 | -1 | 192.9 | 5.39 | 5.63 | 5.71 |
3 | p6 | p6p | 1 | -1 | 209.2 | 6.67 | 6.92 | 7.01 |
4 | p8 | p8p | 1 | -1 | 219.2 | 7.89 | 8.15 | 8.25 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.88 | 0.91 | 1.12 |
6 | h2o | h2op | 1 | -1 | 171.4 | 1.71 | 1.73 | 1.89 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.84 | 2.91 | 3.10 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 0.60 | 0.82 | 1.02 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.21 | 0.51 | 0.59 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 1.29 | 1.36 | 1.61 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.61 | 1.64 | 1.86 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.70 | 0.70 | 0.81 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.93 | 4.52 | 4.28 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.00 | 1.43 | 1.46 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.58 | 2.91 | 2.93 |
16 | gly | glyp | 1 | -1 | 218.2 | 0.87 | 1.25 | 1.39 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 3.26 | 3.82 | 3.73 |
18 | ass | assp | 1 | -1 | 210.2 | 4.50 | 4.71 | 4.84 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 1.85 | 2.02 | 2.24 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 0.32 | 0.60 | 0.61 |
21 | cys | cysp | 1 | -1 | 221.3 | 0.34 | 1.08 | 1.00 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.28 | 2.79 | 3.02 |
23 | A | Ap | 1 | -1 | 192.9 | 1.42 | 2.50 | 2.56 |
24 | T | Tp | 1 | -1 | 210.7 | 2.54 | 2.87 | 3.01 |
25 | G | Gp | 1 | -1 | 236.0 | 3.07 | 3.63 | 3.70 |
26 | C | Cp | 1 | -1 | 235.1 | 2.32 | 2.94 | 2.88 |
MD | 2.41 | 2.74 | 2.83 | |||||
MAD | 2.41 | 2.74 | 2.83 | |||||
RMSD | 3.08 | 3.35 | 3.41 |