Talk:Mod:Quantopia

Introduction

No general introduction.

Cope rearrangement

Some conformers optimised - not all of them. No other calculation reported for that exercise...

Diels Alder

What do the two frequencies you have shown for the [4+2] reaction indicate about symmetry conservation in the reaction? What are the differences in the interatomic distances between the endo and exo TS forms? Does this geometry imply anything about the activation energies?