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C60ISO results

Density functional: mPW1LYP

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)
1 1 2 -1 1 37.40 2.09 2.03
2 1 3 -1 1 56.87 2.29 2.20
3 1 4 -1 1 56.89 2.73 2.68
4 1 5 -1 1 69.89 2.97 2.86
5 1 6 -1 1 100.48 -1.86 -2.30
6 1 7 -1 1 111.72 2.84 2.23
7 1 8 -1 1 142.18 -1.36 -2.20
8 1 9 -1 1 143.96 1.33 0.56
9 1 10 -1 1 164.88 4.99 3.65
MD 1.78 1.30
MAD 2.50 2.30
RMSD 2.71 2.43