Density functional: mPW1LYP
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) | ||
---|---|---|---|---|---|---|---|
1 | i1e | i1p | -1 | 1 | 71.01 | 5.51 | 6.01 |
2 | i2e | i2p | -1 | 1 | 38.50 | -20.01 | -12.48 |
3 | i3e | i3p | -1 | 1 | 10.69 | -2.71 | -3.00 |
4 | i4e | i4p | -1 | 1 | 69.03 | -47.06 | -25.64 |
5 | i5e | i5p | -1 | 1 | 33.08 | -11.22 | -9.63 |
6 | i6e | i6p | -1 | 1 | 24.41 | -1.46 | -0.72 |
7 | i7e | i7p | -1 | 1 | 17.88 | -10.90 | -6.90 |
8 | i8e | i8p | -1 | 1 | 22.04 | 27.72 | 20.23 |
9 | i9e | i9p | -1 | 1 | 21.09 | -2.56 | -0.24 |
10 | i10e | i10p | -1 | 1 | 6.49 | -4.01 | -3.31 |
11 | i11e | i11p | -1 | 1 | 36.90 | 0.59 | 1.69 |
12 | i12e | i12p | -1 | 1 | 0.42 | 0.16 | 0.22 |
13 | i13e | i13p | -1 | 1 | 33.02 | -2.87 | -2.21 |
14 | i14e | i14p | -1 | 1 | 5.32 | -1.65 | -1.08 |
15 | i15e | i15p | -1 | 1 | 4.14 | -6.21 | -4.86 |
16 | i16e | i16p | -1 | 1 | 23.00 | 1.44 | 0.93 |
17 | i17e | i17p | -1 | 1 | 9.83 | -11.50 | -10.54 |
18 | i18e | i18p | -1 | 1 | 24.14 | -10.79 | -8.19 |
19 | i19e | i19p | -1 | 1 | 18.04 | 3.15 | 2.20 |
20 | i20e | i20p | -1 | 1 | 4.97 | -0.51 | -1.27 |
21 | i21e | i21p | -1 | 1 | 11.90 | -15.46 | -13.23 |
22 | i22e | i22p | 1 | -1 | 0.14 | 15.33 | 10.80 |
23 | i23e | i23p | -1 | 1 | 24.61 | -11.30 | -9.84 |
24 | i24e | i24p | -1 | 1 | 15.40 | -1.56 | -0.07 |
MD | -4.49 | -2.96 | |||||
MAD | 8.99 | 6.47 | |||||
RMSD | 13.85 | 9.19 |