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ISOL24 results

Density functional: mPW1PW91

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 0.38 2.99
2 i2e i2p -1 1 38.50 -8.31 -0.47 1.11
3 i3e i3p -1 1 10.69 0.21 -0.14 0.14
4 i4e i4p -1 1 69.03 -25.65 -3.86 -0.16
5 i5e i5p -1 1 33.08 1.08 2.37 4.36
6 i6e i6p -1 1 24.41 5.91 5.88 5.58
7 i7e i7p -1 1 17.88 -4.96 -0.94 -0.11
8 i8e i8p -1 1 22.04 13.23 5.29 3.98
9 i9e i9p -1 1 21.09 -2.74 -0.58 -0.18
10 i10e i10p -1 1 6.49 -0.93 -0.36 0.64
11 i11e i11p -1 1 36.90 -1.15 -0.39 -0.87
12 i12e i12p -1 1 0.42 -0.30 -0.22 -0.37
13 i13e i13p -1 1 33.02 -1.78 -1.36 -0.68
14 i14e i14p -1 1 5.32 0.02 0.74 1.45
15 i15e i15p -1 1 4.14 -3.46 -2.25 -1.49
16 i16e i16p -1 1 23.00 2.28 1.62 1.67
17 i17e i17p -1 1 9.83 -1.01 -0.08 0.19
18 i18e i18p -1 1 24.14 -10.48 -8.07 -7.63
19 i19e i19p -1 1 18.04 -1.60 -2.19 -1.38
20 i20e i20p -1 1 4.97 0.53 -0.42 -0.19
21 i21e i21p -1 1 11.90 -5.06 -3.17 -1.68
22 i22e i22p 1 -1 0.14 10.23 5.09 4.73
23 i23e i23p -1 1 24.61 -5.46 -4.04 -3.42
24 i24e i24p -1 1 15.40 -1.90 -0.34 -0.11
MD -1.71 -0.31 0.36
MAD 4.53 2.09 1.88
RMSD 7.28 3.01 2.75