Reference Energies in Semiempirical Parametrizations

Hicks, Martin G.; Thiel, Walter

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Reference Energies in Semiempirical Parametrizations

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

Hicks, M. G., & Thiel, W. (1986). Reference Energies in Semiempirical Parametrizations. Journal of Computational Chemistry, 7(2), 213-218.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-EAAC-1

Abstract

The MNDO scheme has been reparametrized for hydrocarbons using both molecular binding energies and heats of formation at 0 K as experimental reference data. Compared with MNDO, there are only minor changes in the optimized parameters, and the results are essentially of the same accuracy. These tests justify the use of heats of formation at 298 K as reference data in the original MNDO parametrization.