Density functional: B1LYP
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 | 5.13 | 5.34 | 9.08 |
2 | i2e | i2p | -1 | 1 | 38.50 | -21.84 | -12.85 | -9.94 |
3 | i3e | i3p | -1 | 1 | 10.69 | -3.07 | -3.44 | -3.04 |
4 | i4e | i4p | -1 | 1 | 69.03 | -51.38 | -25.91 | -19.43 |
5 | i5e | i5p | -1 | 1 | 33.08 | -11.86 | -10.31 | -7.25 |
6 | i6e | i6p | -1 | 1 | 24.41 | -1.69 | -1.38 | -1.94 |
7 | i7e | i7p | -1 | 1 | 17.88 | -11.80 | -7.11 | -5.67 |
8 | i8e | i8p | -1 | 1 | 22.04 | 28.73 | 19.81 | 17.28 |
9 | i9e | i9p | -1 | 1 | 21.09 | -3.02 | -0.38 | 0.41 |
10 | i10e | i10p | -1 | 1 | 6.49 | -4.09 | -3.39 | -1.93 |
11 | i11e | i11p | -1 | 1 | 36.90 | 0.73 | 1.74 | 1.11 |
12 | i12e | i12p | -1 | 1 | 0.42 | 0.19 | 0.32 | 0.06 |
13 | i13e | i13p | -1 | 1 | 33.02 | -2.93 | -2.31 | -1.27 |
14 | i14e | i14p | -1 | 1 | 5.32 | -1.89 | -1.10 | 0.00 |
15 | i15e | i15p | -1 | 1 | 4.14 | -6.41 | -4.97 | -3.73 |
16 | i16e | i16p | -1 | 1 | 23.00 | 1.01 | 0.36 | 0.47 |
17 | i17e | i17p | -1 | 1 | 9.83 | -11.82 | -10.72 | -10.31 |
18 | i18e | i18p | -1 | 1 | 24.14 | -10.92 | -8.06 | -7.24 |
19 | i19e | i19p | -1 | 1 | 18.04 | 3.09 | 2.25 | 3.48 |
20 | i20e | i20p | -1 | 1 | 4.97 | -0.37 | -1.38 | -1.16 |
21 | i21e | i21p | -1 | 1 | 11.90 | -15.88 | -13.56 | -11.08 |
22 | i22e | i22p | 1 | -1 | 0.14 | 16.59 | 10.86 | 9.84 |
23 | i23e | i23p | -1 | 1 | 24.61 | -11.57 | -9.94 | -8.94 |
24 | i24e | i24p | -1 | 1 | 15.40 | -1.96 | -0.17 | 0.21 |
MD | -4.88 | -3.18 | -2.12 | |||||
MAD | 9.50 | 6.57 | 5.62 | |||||
RMSD | 14.83 | 9.27 | 7.77 |