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Barriers to Internal Rotation or Inversion for PF5 (Phosphorus pentafluoride)

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* 6-31+G** cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 23.2   21.3 21.2  
density functional B3LYP 18.6   16.0 16.2  
wB97X-D 18.8   16.4 16.6  
6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 20.8 15.3 17.3   17.7
MP2=FULL 20.6   18.0   18.4
Coupled Cluster CCSD 21.3   18.2   18.5
CCSD=FULL     18.9   19.3
6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
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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