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IV.A.5. Compare Barriers to Internal Rotation for C6H5CHO (benzaldehyde)

Experimental barrier to internal rotation is 20.5+- 1.8 kJ/mol
Experimental data from 1970Kak/Rin:3803

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

Methods with standard basis sets
6-31G*
hartree fock HF 16.3
6-31G*
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
1970Kak/Rin:3803 RK Kakar, EA Rinehart, CR Quade, T Kojima "Microwave Spectrum of Benzaldehyde" J. Chem. Phys. 52(7), 3803, 1970

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