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

Experimental barrier to internal rotation is 4.2+- 350.0 kJ/mol
Experimental data from 1973Tho:70

Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical PM3 -2.2

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 0.1 0.9 -0.1 0.2
density functional B3LYP 0.2 0.5 -0.5 -0.4
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2   0.9 -0.1 0.2
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.

References

squib reference
1973Tho:70 CH Thomas "Microwave spectrum, barrier to internal rotation, structure, and dipole moment of methane selenol" J. Chem. Phys. 59(1), 70, 1973

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