Density functional: rPW86PBE
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 | EA_c | EA_c- | 1 | -1 | 29.2 | 8.75 | 8.75 | 8.75 |
2 | EA_o | EA_o- | 1 | -1 | 33.7 | 11.65 | 11.65 | 11.65 |
3 | EA_f | EA_f- | 1 | -1 | 78.4 | 8.26 | 8.26 | 8.26 |
4 | EA_si | EA_si- | 1 | -1 | 32.1 | 3.44 | 3.44 | 3.44 |
5 | EA_p | EA_p- | 1 | -1 | 17.3 | 6.87 | 6.87 | 6.87 |
6 | EA_s | EA_s- | 1 | -1 | 48.0 | 4.32 | 4.32 | 4.32 |
7 | EA_cl | EA_cl- | 1 | -1 | 83.5 | 2.31 | 2.31 | 2.31 |
8 | EA_8n | EA_8 | 1 | -1 | 27.9 | 8.58 | 8.58 | 8.58 |
9 | EA_9n | EA_9 | 1 | -1 | 13.4 | 6.75 | 6.73 | 6.75 |
10 | EA_10n | EA_10 | 1 | -1 | 1.2 | 3.61 | 3.60 | 3.62 |
11 | EA_11n | EA_11 | 1 | -1 | 8.3 | 9.13 | 9.13 | 9.13 |
12 | EA_12n | EA_12 | 1 | -1 | 16.8 | 5.00 | 5.00 | 5.00 |
13 | EA_13n | EA_13 | 1 | -1 | 41.7 | 5.90 | 5.90 | 5.90 |
14 | EA_14n | EA_14 | 1 | -1 | 29.3 | 3.77 | 3.77 | 3.77 |
15 | EA_15n | EA_15 | 1 | -1 | 25.1 | 5.10 | 5.10 | 5.10 |
16 | EA_16n | EA_16 | 1 | -1 | 31.4 | 2.21 | 2.18 | 2.23 |
17 | EA_17n | EA_17 | 1 | -1 | 23.5 | 3.94 | 3.94 | 3.94 |
18 | EA_18n | EA_18 | 1 | -1 | 28.8 | 1.92 | 1.92 | 1.92 |
19 | EA_19n | EA_19 | 1 | -1 | 54.2 | 0.91 | 0.91 | 0.91 |
20 | EA_20n | EA_20 | 1 | -1 | 9.5 | 5.91 | 5.91 | 5.91 |
21 | EA_21n | EA_21 | 1 | -1 | -0.2 | 9.44 | 9.44 | 9.44 |
22 | EA_22n | EA_22 | 1 | -1 | 89.5 | 0.18 | 0.18 | 0.18 |
23 | EA_23n | EA_23 | 1 | -1 | 24.9 | 5.88 | 5.88 | 5.88 |
24 | EA_24n | EA_24 | 1 | -1 | 38.0 | 0.24 | 0.24 | 0.24 |
25 | EA_25n | EA_25 | 1 | -1 | 54.7 | 11.04 | 11.13 | 11.01 |
MD | 5.40 | 5.41 | 5.40 | |||||
MAD | 5.40 | 5.41 | 5.40 | |||||
RMSD | 6.28 | 6.28 | 6.27 |