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 CH3 (Methyl 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 481.1
PM3 430.2

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 481.0 458.2 446.3 438.6
ROHF 482.5 457.8 447.2 438.9
density functional B3LYP 440.0 418.6 408.2 402.8
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 451.4 435.5 417.1 401.3
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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