Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
---|---|---|---|---|---|---|
1 | p2 | p2p | 1 | -1 | 167.2 | 0.86 |
2 | p4 | p4p | 1 | -1 | 192.9 | 4.63 |
3 | p6 | p6p | 1 | -1 | 209.2 | 6.29 |
4 | p8 | p8p | 1 | -1 | 219.2 | 7.85 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | -0.30 |
6 | h2o | h2op | 1 | -1 | 171.4 | 0.36 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 1.26 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | -1.53 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | -1.50 |
10 | h2s | h2sp | 1 | -1 | 174.3 | -1.02 |
11 | hcl | hclp | 1 | -1 | 137.8 | -2.31 |
12 | h2 | h2p | 1 | -1 | 106.2 | -0.53 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.02 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 0.22 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 1.15 |
16 | gly | glyp | 1 | -1 | 218.2 | 0.12 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 2.96 |
18 | ass | assp | 1 | -1 | 210.2 | 1.83 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | -0.83 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -1.73 |
21 | cys | cysp | 1 | -1 | 221.3 | 0.13 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.31 |
23 | A | Ap | 1 | -1 | 192.9 | 2.55 |
24 | T | Tp | 1 | -1 | 210.7 | 1.06 |
25 | G | Gp | 1 | -1 | 236.0 | 1.78 |
26 | C | Cp | 1 | -1 | 235.1 | 0.83 |
MD | 1.17 | |||||
MAD | 1.92 | |||||
RMSD | 2.67 |