Density functional: B3PW91
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 | 3.82 | 3.95 | 4.12 |
2 | p4 | p4p | 1 | -1 | 192.9 | 6.59 | 6.92 | 7.09 |
3 | p6 | p6p | 1 | -1 | 209.2 | 7.92 | 8.26 | 8.46 |
4 | p8 | p8p | 1 | -1 | 219.2 | 9.17 | 9.51 | 9.73 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.96 | 1.99 | 2.37 |
6 | h2o | h2op | 1 | -1 | 171.4 | 2.53 | 2.55 | 2.83 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.94 | 4.05 | 4.38 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.68 | 1.98 | 2.36 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 1.45 | 1.87 | 2.07 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 2.38 | 2.48 | 2.93 |
11 | hcl | hclp | 1 | -1 | 137.8 | 2.55 | 2.59 | 2.98 |
12 | h2 | h2p | 1 | -1 | 106.2 | 1.39 | 1.39 | 1.58 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 4.77 | 5.53 | 5.27 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.93 | 2.51 | 2.67 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.55 | 4.00 | 4.09 |
16 | gly | glyp | 1 | -1 | 218.2 | 2.01 | 2.53 | 2.85 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 4.48 | 5.23 | 5.17 |
18 | ass | assp | 1 | -1 | 210.2 | 5.53 | 5.76 | 6.04 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 2.97 | 3.20 | 3.63 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 1.08 | 1.44 | 1.42 |
21 | cys | cysp | 1 | -1 | 221.3 | 1.56 | 2.60 | 2.54 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.39 | 4.11 | 4.57 |
23 | A | Ap | 1 | -1 | 192.9 | 2.61 | 4.08 | 4.33 |
24 | T | Tp | 1 | -1 | 210.7 | 3.64 | 4.07 | 4.33 |
25 | G | Gp | 1 | -1 | 236.0 | 4.32 | 5.06 | 5.27 |
26 | C | Cp | 1 | -1 | 235.1 | 3.60 | 4.44 | 4.45 |
MD | 3.49 | 3.93 | 4.14 | |||||
MAD | 3.49 | 3.93 | 4.14 | |||||
RMSD | 4.01 | 4.41 | 4.59 |