Comparison of Semiempirical and ab Initio Transition States

Schröder, Stefan; Thiel, Walter

doi:10.1021/ja00301a010

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Comparison of Semiempirical and ab Initio Transition States

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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

Abstract

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.