Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
---|---|---|---|---|---|---|
1 | C1 | C2 | -1 | 1 | 0.86 | -0.08 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.63 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.52 |
4 | C1 | C5 | -1 | 1 | 4.60 | 0.18 |
5 | C1 | C6 | -1 | 1 | 4.87 | 0.24 |
6 | C1 | C7 | -1 | 1 | 4.16 | 0.32 |
7 | C1 | C8 | -1 | 1 | 4.38 | 0.08 |
8 | C1 | C9 | -1 | 1 | 6.19 | 0.17 |
9 | C1 | C10 | -1 | 1 | 6.18 | 0.33 |
10 | C1 | C11 | -1 | 1 | 5.65 | 0.26 |
11 | C1 | C12 | -1 | 1 | 5.59 | 0.53 |
12 | C1 | C13 | -1 | 1 | 5.93 | 0.44 |
13 | C1 | C14 | -1 | 1 | 6.31 | 0.07 |
14 | C1 | C15 | -1 | 1 | 6.22 | 0.13 |
15 | G1 | G2 | -1 | 1 | 0.20 | 0.24 |
16 | G1 | G3 | -1 | 1 | 6.16 | -0.79 |
17 | G1 | G4 | -1 | 1 | 5.54 | -0.86 |
MD | 0.14 | |||||
MAD | 0.35 | |||||
RMSD | 0.42 |