Density functional: B2PLYP
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 | 4.12 | 4.19 | 5.68 |
2 | i2e | i2p | -1 | 1 | 38.50 | -11.62 | -6.91 | -6.08 |
3 | i3e | i3p | -1 | 1 | 10.69 | -2.44 | -2.63 | -2.48 |
4 | i4e | i4p | -1 | 1 | 69.03 | -27.57 | -14.12 | -12.55 |
5 | i5e | i5p | -1 | 1 | 33.08 | -5.96 | -5.16 | -4.01 |
6 | i6e | i6p | -1 | 1 | 24.41 | -0.42 | -0.25 | -0.61 |
7 | i7e | i7p | -1 | 1 | 17.88 | -6.35 | -3.89 | -3.50 |
8 | i8e | i8p | -1 | 1 | 22.04 | 19.52 | 14.89 | 14.13 |
9 | i9e | i9p | -1 | 1 | 21.09 | -1.25 | 0.13 | 0.25 |
10 | i10e | i10p | -1 | 1 | 6.49 | -1.90 | -1.54 | -0.97 |
11 | i11e | i11p | -1 | 1 | 36.90 | -1.88 | -1.35 | -1.72 |
12 | i12e | i12p | -1 | 1 | 0.42 | 0.18 | 0.26 | 0.15 |
13 | i13e | i13p | -1 | 1 | 33.02 | -0.79 | -0.46 | -0.14 |
14 | i14e | i14p | -1 | 1 | 5.32 | -0.84 | -0.43 | 0.01 |
15 | i15e | i15p | -1 | 1 | 4.14 | -5.01 | -4.27 | -3.84 |
16 | i16e | i16p | -1 | 1 | 23.00 | 1.21 | 0.87 | 0.87 |
17 | i17e | i17p | -1 | 1 | 9.83 | -6.96 | -6.38 | -6.25 |
18 | i18e | i18p | -1 | 1 | 24.14 | -5.95 | -4.48 | -4.28 |
19 | i19e | i19p | -1 | 1 | 18.04 | 1.77 | 1.32 | 1.92 |
20 | i20e | i20p | -1 | 1 | 4.97 | -0.08 | -0.60 | -0.50 |
21 | i21e | i21p | -1 | 1 | 11.90 | -10.05 | -8.86 | -8.05 |
22 | i22e | i22p | 1 | -1 | 0.14 | 10.87 | 7.86 | 7.64 |
23 | i23e | i23p | -1 | 1 | 24.61 | -7.25 | -6.42 | -6.05 |
24 | i24e | i24p | -1 | 1 | 15.40 | -1.16 | -0.22 | -0.12 |
MD | -2.49 | -1.60 | -1.27 | |||||
MAD | 5.63 | 4.06 | 3.83 | |||||
RMSD | 8.59 | 5.79 | 5.41 |