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Barriers to Internal Rotation or Inversion for CHF2CHF2 (1,1,2,2-tetrafluoroethane)

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 aug-cc-pCVTZ Sadlej_pVTZ
hartree fock HF 31.6 30.7      
density functional B3LYP 26.2 26.3      
wB97X-D 26.9 26.5 26.5   26.0
B97D3   25.9      
6-31G* cc-pVTZ aug-cc-pVTZ aug-cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 30.0 29.3 28.5   28.2
MP2=FULL   30.4 28.9 30.4 28.2
B2PLYP     27.2    
Coupled Cluster CCSD 29.9 29.0 29.0   27.6
6-31G* cc-pVTZ aug-cc-pVTZ aug-cc-pCVTZ Sadlej_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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