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Barriers to Internal Rotation or Inversion for FOOF (Perfluoroperoxide)

Energies in kJ mol-1
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The entries represent the energy of the barrier to internal rotation. For inversion the entries represent the highest energy scanned.

Methods with predefined basis sets
semi-empirical AM1 62.1
PM3 34.0
PM6 141.0

Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-31G(2df,p) cc-pVTZ aug-cc-pVTZ
hartree fock HF 39.2 73.0 79.5   78.2  
density functional B3LYP 52.8 95.6 116.4 96.2 108.6 114.2
3-21G 6-31G* 6-31+G** 6-31G(2df,p) cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 37.4 80.9   86.3 93.0  
Coupled Cluster CCD   74.3 84.9   81.4  
CCSD   81.7   85.0 88.4 92.0
3-21G 6-31G* 6-31+G** 6-31G(2df,p) cc-pVTZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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