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IV.A.5. Compare Barriers to Internal Rotation for CH3SeH (Methane selenol)


Torsion #3

Experimental barrier to internal rotation is 4.2+- 350.0 kJ/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets

Methods with standard basis sets
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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