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ISOL24 results

Density functional: mPWPW91

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 -1.04 -0.83 2.71
2 i2e i2p -1 1 38.50 -16.43 -7.44 -5.22
3 i3e i3p -1 1 10.69 -4.11 -4.48 -4.17
4 i4e i4p -1 1 69.03 -41.14 -15.66 -10.92
5 i5e i5p -1 1 33.08 -5.50 -3.95 -1.26
6 i6e i6p -1 1 24.41 0.84 1.15 0.68
7 i7e i7p -1 1 17.88 -9.21 -4.52 -3.42
8 i8e i8p -1 1 22.04 26.31 17.39 15.88
9 i9e i9p -1 1 21.09 -3.99 -1.35 -0.87
10 i10e i10p -1 1 6.49 -1.39 -0.69 0.62
11 i11e i11p -1 1 36.90 -6.19 -5.18 -5.81
12 i12e i12p -1 1 0.42 -0.19 -0.06 -0.30
13 i13e i13p -1 1 33.02 -2.29 -1.66 -0.90
14 i14e i14p -1 1 5.32 0.64 1.43 2.41
15 i15e i15p -1 1 4.14 -3.05 -1.61 -0.55
16 i16e i16p -1 1 23.00 0.69 0.04 0.23
17 i17e i17p -1 1 9.83 -7.67 -6.57 -6.21
18 i18e i18p -1 1 24.14 -14.29 -11.42 -10.90
19 i19e i19p -1 1 18.04 0.41 -0.43 0.79
20 i20e i20p -1 1 4.97 0.28 -0.72 -0.44
21 i21e i21p -1 1 11.90 -12.08 -9.77 -7.76
22 i22e i22p 1 -1 0.14 15.36 9.63 9.00
23 i23e i23p -1 1 24.61 -11.44 -9.81 -8.94
24 i24e i24p -1 1 15.40 -2.72 -0.92 -0.69
MD -4.09 -2.39 -1.50
MAD 7.80 4.86 4.20
RMSD 12.32 6.94 5.98