Density functional: revTPSSh
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 | 5.20 | 5.28 | 5.34 |
2 | p4 | p4p | 1 | -1 | 192.9 | 8.01 | 8.22 | 8.29 |
3 | p6 | p6p | 1 | -1 | 209.2 | 9.67 | 9.88 | 9.97 |
4 | p8 | p8p | 1 | -1 | 219.2 | 11.12 | 11.34 | 11.44 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.22 | 2.24 | 2.44 |
6 | h2o | h2op | 1 | -1 | 171.4 | 1.94 | 1.95 | 2.10 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.77 | 4.84 | 5.01 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 2.79 | 2.96 | 3.21 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 4.57 | 4.85 | 4.95 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 3.49 | 3.56 | 3.82 |
11 | hcl | hclp | 1 | -1 | 137.8 | 2.83 | 2.85 | 3.08 |
12 | h2 | h2p | 1 | -1 | 106.2 | 2.08 | 2.08 | 2.18 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 5.18 | 5.66 | 5.49 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.28 | 1.64 | 1.71 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.39 | 2.69 | 2.71 |
16 | gly | glyp | 1 | -1 | 218.2 | 2.21 | 2.56 | 2.69 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 5.56 | 6.03 | 5.95 |
18 | ass | assp | 1 | -1 | 210.2 | 4.77 | 4.98 | 5.04 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.97 | 4.12 | 4.37 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 6.28 | 6.43 | 6.38 |
21 | cys | cysp | 1 | -1 | 221.3 | 1.51 | 2.26 | 2.12 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.14 | 5.57 | 5.83 |
23 | A | Ap | 1 | -1 | 192.9 | 5.02 | 5.95 | 6.06 |
24 | T | Tp | 1 | -1 | 210.7 | 2.92 | 3.21 | 3.33 |
25 | G | Gp | 1 | -1 | 236.0 | 3.39 | 3.85 | 3.96 |
26 | C | Cp | 1 | -1 | 235.1 | 2.82 | 3.36 | 3.32 |
MD | 4.27 | 4.55 | 4.64 | |||||
MAD | 4.27 | 4.55 | 4.64 | |||||
RMSD | 4.89 | 5.14 | 5.22 |