Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Internal Rotation > Rotational barrier and dipole

Calculated Barriers to Internal Rotation or Inversion and dipole moment

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Species with internal rotation data and dipole data. The listed barrier is from computations at HF/6-31G* and represents the maximum barrier. Barrier is in kJ mol^-1.
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