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Barriers to Internal Rotation or Inversion for CH3SOCH3 (Dimethyl sulfoxide)

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 2.5
PM3 2.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 14.5 27.1 26.3  
density functional B3LYP 12.4 22.3 21.1 20.4
3-21G 6-31G* 6-31+G** 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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