Density functional: B97-2
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 | i1e | i1p | -1 | 1 | 71.01 | -1.53 | -1.03 | 5.86 |
2 | i2e | i2p | -1 | 1 | 38.50 | -14.87 | -5.05 | -0.10 |
3 | i3e | i3p | -1 | 1 | 10.69 | -1.50 | -1.86 | -1.06 |
4 | i4e | i4p | -1 | 1 | 69.03 | -40.59 | -12.64 | -1.43 |
5 | i5e | i5p | -1 | 1 | 33.08 | -4.12 | -2.12 | 2.81 |
6 | i6e | i6p | -1 | 1 | 24.41 | 2.83 | 3.70 | 3.18 |
7 | i7e | i7p | -1 | 1 | 17.88 | -8.34 | -3.12 | -0.71 |
8 | i8e | i8p | -1 | 1 | 22.04 | 18.12 | 8.39 | 7.28 |
9 | i9e | i9p | -1 | 1 | 21.09 | -3.80 | -0.83 | 0.55 |
10 | i10e | i10p | -1 | 1 | 6.49 | -1.83 | -0.95 | 1.51 |
11 | i11e | i11p | -1 | 1 | 36.90 | -0.97 | 0.42 | -0.37 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.30 | -0.20 | -0.47 |
13 | i13e | i13p | -1 | 1 | 33.02 | -1.82 | -1.00 | 0.73 |
14 | i14e | i14p | -1 | 1 | 5.32 | -0.89 | -0.12 | 1.84 |
15 | i15e | i15p | -1 | 1 | 4.14 | -8.26 | -6.54 | -3.91 |
16 | i16e | i16p | -1 | 1 | 23.00 | 0.87 | 0.18 | 1.59 |
17 | i17e | i17p | -1 | 1 | 9.83 | -3.76 | -2.50 | -1.51 |
18 | i18e | i18p | -1 | 1 | 24.14 | -11.37 | -8.08 | -7.30 |
19 | i19e | i19p | -1 | 1 | 18.04 | -1.58 | -2.76 | -0.02 |
20 | i20e | i20p | -1 | 1 | 4.97 | 0.53 | -0.47 | 0.07 |
21 | i21e | i21p | -1 | 1 | 11.90 | -9.12 | -6.32 | -1.97 |
22 | i22e | i22p | 1 | -1 | 0.14 | 14.12 | 8.11 | 6.38 |
23 | i23e | i23p | -1 | 1 | 24.61 | -8.41 | -6.55 | -4.86 |
24 | i24e | i24p | -1 | 1 | 15.40 | -2.41 | -0.48 | -0.09 |
MD | -3.71 | -1.74 | 0.33 | |||||
MAD | 6.75 | 3.48 | 2.32 | |||||
RMSD | 10.98 | 4.84 | 3.28 |