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ISOL24 results

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