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ISOL24 results

Density functional: B97-1

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 0.07 0.53 2.53
2 i2e i2p -1 1 38.50 -12.72 -6.49 -5.17
3 i3e i3p -1 1 10.69 -1.97 -2.22 -1.91
4 i4e i4p -1 1 69.03 -32.25 -14.67 -11.86
5 i5e i5p -1 1 33.08 -4.63 -3.26 -1.76
6 i6e i6p -1 1 24.41 1.22 1.85 1.00
7 i7e i7p -1 1 17.88 -7.28 -3.93 -3.40
8 i8e i8p -1 1 22.04 19.18 12.92 12.07
9 i9e i9p -1 1 21.09 -3.65 -1.69 -1.49
10 i10e i10p -1 1 6.49 -2.02 -1.41 -0.65
11 i11e i11p -1 1 36.90 -1.07 -0.14 -0.84
12 i12e i12p -1 1 0.42 -0.27 -0.24 -0.33
13 i13e i13p -1 1 33.02 -1.86 -1.30 -0.79
14 i14e i14p -1 1 5.32 -0.56 -0.07 0.66
15 i15e i15p -1 1 4.14 5.00 6.15 6.72
16 i16e i16p -1 1 23.00 0.46 0.07 0.16
17 i17e i17p -1 1 9.83 -6.80 -6.02 -5.82
18 i18e i18p -1 1 24.14 -10.30 -8.08 -8.04
19 i19e i19p -1 1 18.04 1.16 0.35 1.52
20 i20e i20p -1 1 4.97 0.11 -0.53 -0.39
21 i21e i21p -1 1 11.90 -8.70 -6.79 -5.67
22 i22e i22p 1 -1 0.14 12.00 8.29 7.68
23 i23e i23p -1 1 24.61 -8.70 -7.45 -7.05
24 i24e i24p -1 1 15.40 -2.29 -1.05 -0.92
MD -2.74 -1.47 -0.99
MAD 6.01 3.98 3.68
RMSD 9.47 5.69 5.13