Density functional: B3PW91
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 | 0.38 | 0.14 | 3.92 |
2 | i2e | i2p | -1 | 1 | 38.50 | -12.44 | -2.15 | -0.31 |
3 | i3e | i3p | -1 | 1 | 10.69 | -1.08 | -1.49 | -1.22 |
4 | i4e | i4p | -1 | 1 | 69.03 | -34.14 | -6.25 | -1.37 |
5 | i5e | i5p | -1 | 1 | 33.08 | -1.74 | 0.15 | 2.56 |
6 | i6e | i6p | -1 | 1 | 24.41 | 4.52 | 4.60 | 4.22 |
7 | i7e | i7p | -1 | 1 | 17.88 | -7.04 | -1.70 | -0.76 |
8 | i8e | i8p | -1 | 1 | 22.04 | 18.01 | 7.15 | 6.30 |
9 | i9e | i9p | -1 | 1 | 21.09 | -3.31 | -0.73 | -0.04 |
10 | i10e | i10p | -1 | 1 | 6.49 | -1.34 | -0.47 | 0.72 |
11 | i11e | i11p | -1 | 1 | 36.90 | -1.85 | -0.74 | -1.45 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.21 | -0.25 | -0.32 |
13 | i13e | i13p | -1 | 1 | 33.02 | -2.02 | -1.56 | -0.66 |
14 | i14e | i14p | -1 | 1 | 5.32 | -0.19 | 0.68 | 1.65 |
15 | i15e | i15p | -1 | 1 | 4.14 | -4.18 | -2.58 | -1.61 |
16 | i16e | i16p | -1 | 1 | 23.00 | 1.80 | 0.77 | 1.08 |
17 | i17e | i17p | -1 | 1 | 9.83 | -3.43 | -2.12 | -1.87 |
18 | i18e | i18p | -1 | 1 | 24.14 | -11.47 | -8.28 | -7.78 |
19 | i19e | i19p | -1 | 1 | 18.04 | -0.87 | -1.71 | -0.58 |
20 | i20e | i20p | -1 | 1 | 4.97 | 0.52 | -0.79 | -0.37 |
21 | i21e | i21p | -1 | 1 | 11.90 | -7.87 | -5.30 | -3.50 |
22 | i22e | i22p | 1 | -1 | 0.14 | 12.77 | 6.09 | 5.75 |
23 | i23e | i23p | -1 | 1 | 24.61 | -7.27 | -5.32 | -4.60 |
24 | i24e | i24p | -1 | 1 | 15.40 | -2.30 | -0.31 | -0.02 |
MD | -2.70 | -0.92 | -0.01 | |||||
MAD | 5.87 | 2.56 | 2.19 | |||||
RMSD | 9.55 | 3.55 | 3.06 |