Use of Statistics in Computational Chemistry

Abstract

The physical and chemical properties of various molecules, calculated by three different semi-empirical methods (MNDO, AM1, and PM3) are compared to experimental values using rigorous statistical analysis. The results show that the best method for calculating physical/ chemical properties depends on the property and that no one method is adequate to calculate all the physical properties. Furthermore, by employing appropriate statistical tools, we were able to determine the precision and accuracy that each method calculates the different physical/chemical properties. This will make it possible to use computational chemistry as a predictive tool with much better confidence. Accuracy, Statistical methods, Precision, Physical properties, Chemical compounds, Computational chemistry.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 1992
Accession Number
ADA264307

Entities

People

  • Amnon Birenzvige
  • George R. Famini
  • Larry M. Sturdivan
  • P. N. Krishnan

Organizations

  • Edgewood Chemical Biological Center

Tags

Communities of Interest

  • C4I

DTIC Thesaurus Topics

  • Accuracy
  • Chemical Bonds
  • Chemical Compounds
  • Chemical Properties
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Data Science
  • Dipole Moments
  • Heat Of Formation
  • Information Science
  • Ionization Potentials
  • Normal Distribution
  • Physical Properties
  • Precision
  • Statistical Analysis
  • Statistics

Readers

  • Quantum Chemistry
  • Regression Analysis.