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C60ISO results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 1 2 -1 1 37.40 0.50
2 1 3 -1 1 56.87 -0.44
3 1 4 -1 1 56.89 -0.08
4 1 5 -1 1 69.89 -0.78
5 1 6 -1 1 100.48 -10.31
6 1 7 -1 1 111.72 -6.00
7 1 8 -1 1 142.18 -13.84
8 1 9 -1 1 143.96 -8.26
9 1 10 -1 1 164.88 -5.79
MD -5.00
MAD 5.11
RMSD 6.96