back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to ISOL24 main page   back to MPWKCIS1K main page

ISOL24 results

Density functional: MPWKCIS1K

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 -0.53 -0.37 2.68
2 i2e i2p -1 1 38.50 -6.19 1.52 3.52
3 i3e i3p -1 1 10.69 1.69 1.40 1.76
4 i4e i4p -1 1 69.03 -22.53 -0.48 3.56
5 i5e i5p -1 1 33.08 3.01 4.37 6.78
6 i6e i6p -1 1 24.41 8.34 8.76 8.09
7 i7e i7p -1 1 17.88 -3.80 0.26 1.19
8 i8e i8p -1 1 22.04 6.61 -0.95 -2.72
9 i9e i9p -1 1 21.09 -2.30 -0.01 0.52
10 i10e i10p -1 1 6.49 -0.05 0.57 1.72
11 i11e i11p -1 1 36.90 2.21 3.17 2.51
12 i12e i12p -1 1 0.42 -0.55 -0.43 -0.64
13 i13e i13p -1 1 33.02 -0.19 0.39 1.23
14 i14e i14p -1 1 5.32 0.21 0.86 1.77
15 i15e i15p -1 1 4.14 -7.21 -5.97 -5.01
16 i16e i16p -1 1 23.00 3.05 2.50 2.63
17 i17e i17p -1 1 9.83 2.43 3.41 3.67
18 i18e i18p -1 1 24.14 -8.54 -6.10 -5.57
19 i19e i19p -1 1 18.04 -3.21 -4.00 -2.83
20 i20e i20p -1 1 4.97 0.82 0.00 0.18
21 i21e i21p -1 1 11.90 -2.90 -0.89 1.06
22 i22e i22p 1 -1 0.14 8.55 3.68 3.04
23 i23e i23p -1 1 24.61 -3.81 -2.45 -1.69
24 i24e i24p -1 1 15.40 -1.23 0.31 0.54
MD -1.09 0.40 1.17
MAD 4.16 2.20 2.70
RMSD 6.27 3.16 3.34