Density functional: PW6B95
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 | 2.78 | 2.84 | 2.84 |
2 | p4 | p4p | 1 | -1 | 192.9 | 5.11 | 5.24 | 5.23 |
3 | p6 | p6p | 1 | -1 | 209.2 | 6.45 | 6.59 | 6.59 |
4 | p8 | p8p | 1 | -1 | 219.2 | 7.66 | 7.80 | 7.80 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 0.61 | 0.63 | 0.70 |
6 | h2o | h2op | 1 | -1 | 171.4 | 1.38 | 1.39 | 1.45 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 2.93 | 2.98 | 3.03 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.30 | 1.41 | 1.47 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.20 | 0.39 | 0.36 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 1.18 | 1.22 | 1.32 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.27 | 1.29 | 1.38 |
12 | h2 | h2p | 1 | -1 | 106.2 | -0.57 | -0.57 | -0.53 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 2.78 | 3.06 | 2.93 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.18 | 1.40 | 1.36 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.40 | 2.59 | 2.54 |
16 | gly | glyp | 1 | -1 | 218.2 | 0.79 | 1.02 | 1.00 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 3.01 | 3.31 | 3.19 |
18 | ass | assp | 1 | -1 | 210.2 | 3.48 | 3.59 | 3.62 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.10 | 2.19 | 2.27 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 1.66 | 1.76 | 1.75 |
21 | cys | cysp | 1 | -1 | 221.3 | 0.87 | 1.37 | 1.17 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 2.27 | 2.55 | 2.57 |
23 | A | Ap | 1 | -1 | 192.9 | 1.00 | 1.58 | 1.47 |
24 | T | Tp | 1 | -1 | 210.7 | 2.71 | 2.90 | 2.92 |
25 | G | Gp | 1 | -1 | 236.0 | 3.04 | 3.33 | 3.31 |
26 | C | Cp | 1 | -1 | 235.1 | 2.48 | 2.82 | 2.71 |
MD | 2.31 | 2.49 | 2.48 | |||||
MAD | 2.35 | 2.53 | 2.52 | |||||
RMSD | 2.93 | 3.07 | 3.06 |