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Barriers to Internal Rotation or Inversion for CHF2CH2F (Ethane, 1,1,2-trifluoro)

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

Methods with standard basis sets
6-31G* cc-pVTZ aug-cc-pVTZ
hartree fock HF 24.7 23.5  
density functional B3LYP 21.7 20.1  
wB97X-D 22.1 20.4  
B97D3 21.8 19.8  
6-31G* cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 24.7 22.7 22.1
Coupled Cluster CCSD 24.1 22.2  
6-31G* 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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