This session considers the choice of the theoretical method to be used in energy optimization and the prediction of molecular properties. A comparison of the accuracies of various methods is presented. The laboratory considers the calculation of the proton affinity of pyridine using different methods.
To view the lecture, please download the Adobe PDF of Choice of Theoretical Method - Lecture
To view the lab, please download the Adobe PDF of:
CAChe version - Lab
Spartan version - Lab
Chem 3D Version - Lab
HyperChem Version - Lab
PC Model Version - Lab
Gaussian Version - Lab
WebMO Version - Lab
Back to Basis Sets.
| 
Proceed to Single Point Energies and Geometry Optimizations.
Developed by
The Shodor Education Foundation, Inc.
Copyright © 1996-2012 by The Shodor Education Foundation, Inc.
This project is supported, in part, by the
