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ISOL24 results

Density functional: B1LYP

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 5.13 5.34 9.08
2 i2e i2p -1 1 38.50 -21.84 -12.85 -9.94
3 i3e i3p -1 1 10.69 -3.07 -3.44 -3.04
4 i4e i4p -1 1 69.03 -51.38 -25.91 -19.43
5 i5e i5p -1 1 33.08 -11.86 -10.31 -7.25
6 i6e i6p -1 1 24.41 -1.69 -1.38 -1.94
7 i7e i7p -1 1 17.88 -11.80 -7.11 -5.67
8 i8e i8p -1 1 22.04 28.73 19.81 17.28
9 i9e i9p -1 1 21.09 -3.02 -0.38 0.41
10 i10e i10p -1 1 6.49 -4.09 -3.39 -1.93
11 i11e i11p -1 1 36.90 0.73 1.74 1.11
12 i12e i12p -1 1 0.42 0.19 0.32 0.06
13 i13e i13p -1 1 33.02 -2.93 -2.31 -1.27
14 i14e i14p -1 1 5.32 -1.89 -1.10 0.00
15 i15e i15p -1 1 4.14 -6.41 -4.97 -3.73
16 i16e i16p -1 1 23.00 1.01 0.36 0.47
17 i17e i17p -1 1 9.83 -11.82 -10.72 -10.31
18 i18e i18p -1 1 24.14 -10.92 -8.06 -7.24
19 i19e i19p -1 1 18.04 3.09 2.25 3.48
20 i20e i20p -1 1 4.97 -0.37 -1.38 -1.16
21 i21e i21p -1 1 11.90 -15.88 -13.56 -11.08
22 i22e i22p 1 -1 0.14 16.59 10.86 9.84
23 i23e i23p -1 1 24.61 -11.57 -9.94 -8.94
24 i24e i24p -1 1 15.40 -1.96 -0.17 0.21
MD -4.88 -3.18 -2.12
MAD 9.50 6.57 5.62
RMSD 14.83 9.27 7.77