Density functional: τHCTH
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 | 4.56 | 4.82 | 4.76 |
2 | p4 | p4p | 1 | -1 | 192.9 | 8.41 | 8.86 | 8.89 |
3 | p6 | p6p | 1 | -1 | 209.2 | 9.98 | 10.44 | 10.51 |
4 | p8 | p8p | 1 | -1 | 219.2 | 11.45 | 11.93 | 12.02 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.22 | 2.31 | 2.71 |
6 | h2o | h2op | 1 | -1 | 171.4 | 3.14 | 3.19 | 3.50 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 4.91 | 5.12 | 5.45 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 4.26 | 4.62 | 5.49 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 2.87 | 3.53 | 3.96 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 3.97 | 4.17 | 4.91 |
11 | hcl | hclp | 1 | -1 | 137.8 | 4.21 | 4.28 | 4.92 |
12 | h2 | h2p | 1 | -1 | 106.2 | 1.98 | 1.98 | 2.18 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 9.57 | 10.31 | 10.04 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 2.72 | 3.43 | 3.57 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 4.26 | 4.80 | 4.90 |
16 | gly | glyp | 1 | -1 | 218.2 | 2.54 | 3.26 | 3.57 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 6.43 | 7.33 | 6.84 |
18 | ass | assp | 1 | -1 | 210.2 | 7.29 | 7.67 | 7.85 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 4.24 | 4.57 | 5.32 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 5.79 | 6.19 | 1.00 |
21 | cys | cysp | 1 | -1 | 221.3 | 1.71 | 3.00 | 2.95 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.06 | 6.00 | 6.16 |
23 | A | Ap | 1 | -1 | 192.9 | 5.21 | 6.95 | 7.19 |
24 | T | Tp | 1 | -1 | 210.7 | 4.56 | 5.09 | 5.37 |
25 | G | Gp | 1 | -1 | 236.0 | 5.14 | 5.93 | 6.27 |
26 | C | Cp | 1 | -1 | 235.1 | 3.95 | 4.95 | 4.82 |
MD | 5.02 | 5.57 | 5.58 | |||||
MAD | 5.02 | 5.57 | 5.58 | |||||
RMSD | 5.59 | 6.11 | 6.15 |