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Journal Article

Comparison of Semiempirical and ab Initio Transition States

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Schröder, S., & Thiel, W. (1985). Comparison of Semiempirical and ab Initio Transition States. Journal of the American Chemical Society, 107(15), 4422-4430. doi:10.1021/ja00301a010.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-EFDB-4
MNDO and MNDOC calculations are reported for 24 reactions of simple organic molecules. The results are compared with those from state-of-the-art ab initio calculations. Satisfactory agreement is generally found for the geometries, frequencies, and zero-point vibrational energies of transition states. The ab initio activation energies are reproduced more closely by MNDOC than by MNDO. The comparisons clarify the accuracy which may be expected in semiempirical calculations of transition states and thereby allow a more detailed justification for applying MNDO and MNDOC to the study of chemical reactions.