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Barriers to Internal Rotation or Inversion for H2O2 (Hydrogen peroxide)

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 29.3
PM3 30.4
PM6 34.7
molecular mechanics DREIDING 23.7

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF 48.7 38.2 36.8 33.4 31.7 31.3
density functional B3LYP 46.3 37.1 36.0 32.8 30.7 29.8
wB97X-D   38.5     31.3 30.9
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 48.7 39.4 38.0 34.3 31.6 31.0
B2PLYP           30.2
Coupled Cluster CCSD   38.2 37.0   31.3 30.8
CCSD(T)   37.8 36.6   30.9  
3-21G 6-31G* 6-31+G** cc-pVDZ 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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