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ISOL24 results

Density functional: PW91

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(BJ)
1 i1e i1p -1 1 71.01 -0.60 0.05
2 i2e i2p -1 1 38.50 -13.13 -8.11
3 i3e i3p -1 1 10.69 -3.43 -3.52
4 i4e i4p -1 1 69.03 -33.36 -19.39
5 i5e i5p -1 1 33.08 -4.06 -2.85
6 i6e i6p -1 1 24.41 1.44 0.94
7 i7e i7p -1 1 17.88 -7.50 -4.92
8 i8e i8p -1 1 22.04 24.23 19.18
9 i9e i9p -1 1 21.09 -3.46 -2.29
10 i10e i10p -1 1 6.49 -1.26 -0.64
11 i11e i11p -1 1 36.90 -6.52 -6.43
12 i12e i12p -1 1 0.42 -0.26 -0.22
13 i13e i13p -1 1 33.02 -2.04 -1.66
14 i14e i14p -1 1 5.32 1.14 1.82
15 i15e i15p -1 1 4.14 -3.18 -2.35
16 i16e i16p -1 1 23.00 1.30 0.79
17 i17e i17p -1 1 9.83 -6.64 -6.00
18 i18e i18p -1 1 24.14 -14.03 -12.66
19 i19e i19p -1 1 18.04 0.41 0.55
20 i20e i20p -1 1 4.97 0.13 -0.40
21 i21e i21p -1 1 11.90 -11.01 -9.75
22 i22e i22p 1 -1 0.14 13.16 9.99
23 i23e i23p -1 1 24.61 -10.86 -9.90
24 i24e i24p -1 1 15.40 -2.24 -1.20
MD -3.41 -2.46
MAD 6.89 5.23
RMSD 10.59 7.65