Density functional: SCAN
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 | 3.80 | 3.80 | 3.85 |
2 | p4 | p4p | 1 | -1 | 192.9 | 7.07 | 7.12 | 7.16 |
3 | p6 | p6p | 1 | -1 | 209.2 | 8.80 | 8.86 | 8.90 |
4 | p8 | p8p | 1 | -1 | 219.2 | 10.28 | 10.34 | 10.39 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 1.12 | 1.12 | 1.18 |
6 | h2o | h2op | 1 | -1 | 171.4 | 1.79 | 1.79 | 1.83 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 3.44 | 3.44 | 3.50 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | -0.35 | -0.33 | -0.26 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 0.73 | 0.74 | 0.82 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 1.54 | 1.54 | 1.61 |
11 | hcl | hclp | 1 | -1 | 137.8 | 1.62 | 1.63 | 1.68 |
12 | h2 | h2p | 1 | -1 | 106.2 | 0.40 | 0.40 | 0.43 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 4.28 | 4.41 | 4.38 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 1.26 | 1.32 | 1.38 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 2.96 | 3.01 | 3.05 |
16 | gly | glyp | 1 | -1 | 218.2 | 1.21 | 1.27 | 1.35 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 4.87 | 4.94 | 5.00 |
18 | ass | assp | 1 | -1 | 210.2 | 4.40 | 4.56 | 4.53 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 3.13 | 3.15 | 3.22 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | -0.76 | -0.72 | -0.66 |
21 | cys | cysp | 1 | -1 | 221.3 | 0.75 | 0.87 | 0.92 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 3.73 | 3.77 | 3.91 |
23 | A | Ap | 1 | -1 | 192.9 | 3.28 | 3.42 | 3.56 |
24 | T | Tp | 1 | -1 | 210.7 | 2.62 | 2.72 | 2.76 |
25 | G | Gp | 1 | -1 | 236.0 | 3.36 | 3.47 | 3.53 |
26 | C | Cp | 1 | -1 | 235.1 | 2.68 | 2.78 | 2.83 |
MD | 3.00 | 3.05 | 3.11 | |||||
MAD | 3.09 | 3.14 | 3.18 | |||||
RMSD | 3.94 | 3.99 | 4.03 |