Density functional: PW91
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | i1e | i1p | -1 | 1 | 71.01 | -0.60 | 0.05 |
2 | i2e | i2p | -1 | 1 | 38.50 | -13.13 | -8.11 |
3 | i3e | i3p | -1 | 1 | 10.69 | -3.43 | -3.52 |
4 | i4e | i4p | -1 | 1 | 69.03 | -33.36 | -19.39 |
5 | i5e | i5p | -1 | 1 | 33.08 | -4.06 | -2.85 |
6 | i6e | i6p | -1 | 1 | 24.41 | 1.44 | 0.94 |
7 | i7e | i7p | -1 | 1 | 17.88 | -7.50 | -4.92 |
8 | i8e | i8p | -1 | 1 | 22.04 | 24.23 | 19.18 |
9 | i9e | i9p | -1 | 1 | 21.09 | -3.46 | -2.29 |
10 | i10e | i10p | -1 | 1 | 6.49 | -1.26 | -0.64 |
11 | i11e | i11p | -1 | 1 | 36.90 | -6.52 | -6.43 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.26 | -0.22 |
13 | i13e | i13p | -1 | 1 | 33.02 | -2.04 | -1.66 |
14 | i14e | i14p | -1 | 1 | 5.32 | 1.14 | 1.82 |
15 | i15e | i15p | -1 | 1 | 4.14 | -3.18 | -2.35 |
16 | i16e | i16p | -1 | 1 | 23.00 | 1.30 | 0.79 |
17 | i17e | i17p | -1 | 1 | 9.83 | -6.64 | -6.00 |
18 | i18e | i18p | -1 | 1 | 24.14 | -14.03 | -12.66 |
19 | i19e | i19p | -1 | 1 | 18.04 | 0.41 | 0.55 |
20 | i20e | i20p | -1 | 1 | 4.97 | 0.13 | -0.40 |
21 | i21e | i21p | -1 | 1 | 11.90 | -11.01 | -9.75 |
22 | i22e | i22p | 1 | -1 | 0.14 | 13.16 | 9.99 |
23 | i23e | i23p | -1 | 1 | 24.61 | -10.86 | -9.90 |
24 | i24e | i24p | -1 | 1 | 15.40 | -2.24 | -1.20 |
MD | -3.41 | -2.46 | |||||
MAD | 6.89 | 5.23 | |||||
RMSD | 10.59 | 7.65 |