return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Barriers to Internal Rotation or Inversion for CH3OO (methylperoxy radical)

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 0.1
PM3 0.7

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 6.2 5.6 5.5 5.4
ROHF 6.2 6.2 6.2 6.0
density functional B3LYP 3.1 3.4 3.3 3.0
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 3.8 3.3 3.0 2.9
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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