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ISOL24 results

Density functional: BLYP

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 6.18 6.25 9.01
2 i2e i2p -1 1 38.50 -13.22 -6.13 -4.38
3 i3e i3p -1 1 10.69 1.02 0.71 0.97
4 i4e i4p -1 1 69.03 -34.13 -14.03 -10.22
5 i5e i5p -1 1 33.08 -5.36 -4.23 -2.11
6 i6e i6p -1 1 24.41 2.85 2.96 2.67
7 i7e i7p -1 1 17.88 -7.38 -3.72 -2.82
8 i8e i8p -1 1 22.04 16.03 9.02 7.82
9 i9e i9p -1 1 21.09 -1.53 0.51 0.89
10 i10e i10p -1 1 6.49 -3.79 -3.27 -2.24
11 i11e i11p -1 1 36.90 5.37 6.10 5.65
12 i12e i12p -1 1 0.42 -0.05 0.07 -0.12
13 i13e i13p -1 1 33.02 -2.39 -1.94 -1.34
14 i14e i14p -1 1 5.32 -2.24 -1.60 -0.86
15 i15e i15p -1 1 4.14 -6.27 -5.18 -4.33
16 i16e i16p -1 1 23.00 1.98 1.45 1.59
17 i17e i17p -1 1 9.83 -5.54 -4.68 -4.39
18 i18e i18p -1 1 24.14 -7.46 -5.27 -4.83
19 i19e i19p -1 1 18.04 1.41 0.82 1.74
20 i20e i20p -1 1 4.97 -0.12 -0.93 -0.71
21 i21e i21p -1 1 11.90 -8.84 -7.11 -5.52
22 i22e i22p 1 -1 0.14 11.07 6.47 6.01
23 i23e i23p -1 1 24.61 -6.63 -5.38 -4.68
24 i24e i24p -1 1 15.40 -1.10 0.31 0.50
MD -2.51 -1.20 -0.49
MAD 6.33 4.09 3.56
RMSD 9.49 5.21 4.49