Density functional: O3LYP
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 | 1.58 | 1.69 | 1.70 |
2 | p4 | p4p | 1 | -1 | 192.9 | 3.73 | 4.00 | 4.02 |
3 | p6 | p6p | 1 | -1 | 209.2 | 5.20 | 5.47 | 5.52 |
4 | p8 | p8p | 1 | -1 | 219.2 | 6.60 | 6.88 | 6.94 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.10 | 0.14 | 0.35 |
6 | h2o | h2op | 1 | -1 | 171.4 | 0.99 | 1.01 | 1.17 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.19 | 2.29 | 2.46 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.17 | 0.06 | 0.41 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | -1.12 | -0.73 | -0.62 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 0.56 | 0.65 | 0.99 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.11 | 1.15 | 1.44 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.15 | 0.15 | 0.25 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.99 | 3.57 | 3.34 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | -0.01 | 0.46 | 0.48 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.02 | 2.41 | 2.38 |
16 | gly | glyp | 1 | -1 | 218.2 | 0.31 | 0.78 | 0.87 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 2.17 | 2.79 | 2.54 |
18 | ass | assp | 1 | -1 | 210.2 | 4.20 | 4.39 | 4.42 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 0.83 | 1.02 | 1.34 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.58 | -1.39 | -2.18 |
21 | cys | cysp | 1 | -1 | 221.3 | -0.46 | 0.54 | 0.29 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | -0.05 | 0.53 | 0.74 |
23 | A | Ap | 1 | -1 | 192.9 | -0.44 | 0.78 | 0.80 |
24 | T | Tp | 1 | -1 | 210.7 | 2.13 | 2.48 | 2.60 |
25 | G | Gp | 1 | -1 | 236.0 | 2.81 | 3.38 | 3.48 |
26 | C | Cp | 1 | -1 | 235.1 | 1.64 | 2.34 | 2.18 |
MD | 1.44 | 1.80 | 1.84 | |||||
MAD | 1.74 | 1.96 | 2.06 | |||||
RMSD | 2.40 | 2.62 | 2.66 |