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Barriers to Internal Rotation or Inversion for C2H (Ethynyl 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 174.5
PM3 201.2

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF 193.2 172.9 168.4 168.1  
ROHF 195.5 157.8 152.8 152.5  
density functional B3LYP 110.8 78.5 76.4 82.1  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   157.0 144.8 142.3  
Coupled Cluster CCSD(T)         83.9
3-21G 6-31G* 6-31+G** 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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