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ISOL24 results

Density functional: B2PLYP

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 4.12 4.19 5.68
2 i2e i2p -1 1 38.50 -11.62 -6.91 -6.08
3 i3e i3p -1 1 10.69 -2.44 -2.63 -2.48
4 i4e i4p -1 1 69.03 -27.57 -14.12 -12.55
5 i5e i5p -1 1 33.08 -5.96 -5.16 -4.01
6 i6e i6p -1 1 24.41 -0.42 -0.25 -0.61
7 i7e i7p -1 1 17.88 -6.35 -3.89 -3.50
8 i8e i8p -1 1 22.04 19.52 14.89 14.13
9 i9e i9p -1 1 21.09 -1.25 0.13 0.25
10 i10e i10p -1 1 6.49 -1.90 -1.54 -0.97
11 i11e i11p -1 1 36.90 -1.88 -1.35 -1.72
12 i12e i12p -1 1 0.42 0.18 0.26 0.15
13 i13e i13p -1 1 33.02 -0.79 -0.46 -0.14
14 i14e i14p -1 1 5.32 -0.84 -0.43 0.01
15 i15e i15p -1 1 4.14 -5.01 -4.27 -3.84
16 i16e i16p -1 1 23.00 1.21 0.87 0.87
17 i17e i17p -1 1 9.83 -6.96 -6.38 -6.25
18 i18e i18p -1 1 24.14 -5.95 -4.48 -4.28
19 i19e i19p -1 1 18.04 1.77 1.32 1.92
20 i20e i20p -1 1 4.97 -0.08 -0.60 -0.50
21 i21e i21p -1 1 11.90 -10.05 -8.86 -8.05
22 i22e i22p 1 -1 0.14 10.87 7.86 7.64
23 i23e i23p -1 1 24.61 -7.25 -6.42 -6.05
24 i24e i24p -1 1 15.40 -1.16 -0.22 -0.12
MD -2.49 -1.60 -1.27
MAD 5.63 4.06 3.83
RMSD 8.59 5.79 5.41