User`s guide

Table of Contents
G. Partial Charge............................................................................... 80
23. Partial Charge Analysis of Electrophilic Aromatic Substitution Reactions
24. Carbocation Intermediate Analysis of Electrophilic Aromatic Substitution
Reactions
H. Potential Energy Surface Scans ................................................... 82
25. Rigid Potential Energy Scan of CH Bond Dissociation (Pro)
26. Relaxed Potential Energy Scans of NH
3
and H
2
O Inversion (Pro)
I. Bond Orders ................................................................................. 83
27. Bond Orders of Allyl Radical
J. Isodesmic Reactions..................................................................... 84
28. Isodesmic Reaction Analysis of CO
2
Heat of Formation
K. IRC Scans..................................................................................... 84
29. Intrinsic Reaction Coordinate Verification of the H
2
CO → H
2
+ CO
Transition State
L. Transition States........................................................................... 85
30. Transition State of Diels-Alder Reaction (Pro)
31. Transition States of Diels-Alder Stereoproducts (Pro)
32. Transition State of Keto-Enol Tautomerization
M. Excited States............................................................................... 88
33. UV-Vis Spectra of Conjugated Aldehydes
34. Excited State Optimization and Vibrational Frequencies of Formaldehyde
N. Solutions ....................................................................................... 89
35. Solvation Energies of Cations
36. Solvation Energy of Glycine and its Zwitter Ion
O. Electrostatic Potential ................................................................... 90
37. Electrostatic Potential Surface of Imidazole (Pro)
P. Frontier Density............................................................................. 91
38. Nucleophilic (LUMO) Frontier Density (Pro)
39. Electrophilic (HOMO) Frontier Density (Pro)
Q. Independent Project...................................................................... 92
40. Independent Computational Chemistry Project
8. Appendices ....................................................................................... 94
A. Installing WebMO.......................................................................... 94
B. Upgrading WebMO ....................................................................... 95
C. Installing MOViewer (Pro) ............................................................. 96
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