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 FNO3 (Fluorine nitrate)

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 23.4
PM3 9.2

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 25.1 36.7 34.7 37.3
density functional B3LYP 33.1 40.8 38.0 39.8
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 26.5 36.6 33.3 38.2
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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