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Analysis of parametric functionals in semiempirical approaches using simulation techniques

✍ Scribed by Juan R. Primera; Morella Sánchez; Mirba Romero; Anibal Sierraalta; Fernando Ruette

Book ID
114143475
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
259 KB
Volume
469
Category
Article
ISSN
0166-1280

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## Abstract The AM1 and PM3 potential energy surfaces of cyclopentane have been compared and the energy difference between two (boat and chair) cyclohexane conformers analyzed. The effects of reparameterization and different core‐repulsion functions (CRFs) have been studied. The HH, CH, and CC C