Density functional: mPW1PW91
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 | 0.38 | 2.99 |
2 | i2e | i2p | -1 | 1 | 38.50 | -8.31 | -0.47 | 1.11 |
3 | i3e | i3p | -1 | 1 | 10.69 | 0.21 | -0.14 | 0.14 |
4 | i4e | i4p | -1 | 1 | 69.03 | -25.65 | -3.86 | -0.16 |
5 | i5e | i5p | -1 | 1 | 33.08 | 1.08 | 2.37 | 4.36 |
6 | i6e | i6p | -1 | 1 | 24.41 | 5.91 | 5.88 | 5.58 |
7 | i7e | i7p | -1 | 1 | 17.88 | -4.96 | -0.94 | -0.11 |
8 | i8e | i8p | -1 | 1 | 22.04 | 13.23 | 5.29 | 3.98 |
9 | i9e | i9p | -1 | 1 | 21.09 | -2.74 | -0.58 | -0.18 |
10 | i10e | i10p | -1 | 1 | 6.49 | -0.93 | -0.36 | 0.64 |
11 | i11e | i11p | -1 | 1 | 36.90 | -1.15 | -0.39 | -0.87 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.30 | -0.22 | -0.37 |
13 | i13e | i13p | -1 | 1 | 33.02 | -1.78 | -1.36 | -0.68 |
14 | i14e | i14p | -1 | 1 | 5.32 | 0.02 | 0.74 | 1.45 |
15 | i15e | i15p | -1 | 1 | 4.14 | -3.46 | -2.25 | -1.49 |
16 | i16e | i16p | -1 | 1 | 23.00 | 2.28 | 1.62 | 1.67 |
17 | i17e | i17p | -1 | 1 | 9.83 | -1.01 | -0.08 | 0.19 |
18 | i18e | i18p | -1 | 1 | 24.14 | -10.48 | -8.07 | -7.63 |
19 | i19e | i19p | -1 | 1 | 18.04 | -1.60 | -2.19 | -1.38 |
20 | i20e | i20p | -1 | 1 | 4.97 | 0.53 | -0.42 | -0.19 |
21 | i21e | i21p | -1 | 1 | 11.90 | -5.06 | -3.17 | -1.68 |
22 | i22e | i22p | 1 | -1 | 0.14 | 10.23 | 5.09 | 4.73 |
23 | i23e | i23p | -1 | 1 | 24.61 | -5.46 | -4.04 | -3.42 |
24 | i24e | i24p | -1 | 1 | 15.40 | -1.90 | -0.34 | -0.11 |
MD | -1.71 | -0.31 | 0.36 | |||||
MAD | 4.53 | 2.09 | 1.88 | |||||
RMSD | 7.28 | 3.01 | 2.75 |