Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | EA_c | EA_c- | 1 | -1 | 29.2 | 2.15 | 2.15 |
2 | EA_o | EA_o- | 1 | -1 | 33.7 | 2.78 | 2.78 |
3 | EA_f | EA_f- | 1 | -1 | 78.4 | 4.37 | 4.37 |
4 | EA_si | EA_si- | 1 | -1 | 32.1 | -2.13 | -2.13 |
5 | EA_p | EA_p- | 1 | -1 | 17.3 | 2.13 | 2.13 |
6 | EA_s | EA_s- | 1 | -1 | 48.0 | 0.03 | 0.03 |
7 | EA_cl | EA_cl- | 1 | -1 | 83.5 | -0.74 | -0.74 |
8 | EA_8n | EA_8 | 1 | -1 | 27.9 | 3.10 | 3.10 |
9 | EA_9n | EA_9 | 1 | -1 | 13.4 | 2.22 | 2.33 |
10 | EA_10n | EA_10 | 1 | -1 | 1.2 | 1.34 | 1.46 |
11 | EA_11n | EA_11 | 1 | -1 | 8.3 | 2.21 | 2.21 |
12 | EA_12n | EA_12 | 1 | -1 | 16.8 | 1.69 | 1.69 |
13 | EA_13n | EA_13 | 1 | -1 | 41.7 | 2.05 | 2.05 |
14 | EA_14n | EA_14 | 1 | -1 | 29.3 | -1.17 | -1.17 |
15 | EA_15n | EA_15 | 1 | -1 | 25.1 | 0.38 | 0.37 |
16 | EA_16n | EA_16 | 1 | -1 | 31.4 | -0.98 | -0.96 |
17 | EA_17n | EA_17 | 1 | -1 | 23.5 | 0.02 | 0.02 |
18 | EA_18n | EA_18 | 1 | -1 | 28.8 | -0.94 | -0.95 |
19 | EA_19n | EA_19 | 1 | -1 | 54.2 | -2.13 | -2.13 |
20 | EA_20n | EA_20 | 1 | -1 | 9.5 | -2.98 | -2.98 |
21 | EA_21n | EA_21 | 1 | -1 | -0.2 | 5.69 | 5.69 |
22 | EA_22n | EA_22 | 1 | -1 | 89.5 | -3.27 | -3.27 |
23 | EA_23n | EA_23 | 1 | -1 | 24.9 | 1.37 | 1.36 |
24 | EA_24n | EA_24 | 1 | -1 | 38.0 | -3.82 | -3.84 |
25 | EA_25n | EA_25 | 1 | -1 | 54.7 | 9.14 | 8.58 |
MD | 0.90 | 0.89 | |||||
MAD | 2.35 | 2.34 | |||||
RMSD | 3.03 | 2.97 |