Talk:Mod:physicalccrossland

Simple and direct approach to the assignment (which can be a good thing), but commenting and analysis in general lacking. No mention is made to any frequency calculation. These are crucial and should be made after each optimization to check the nature of the stationary point found: how are you sure it is a transition state or a local minimum? In the Cope rearrangement there is no comparison of activation energy at different levels of theory. In the Cyclohexadiene + Maleic Anhydride, transition state structures should have Cs symmetry (lower in energy in principle), but appear asymmetric instead. This is likely due to asymmetric initial guess. Using the point group editor in gaussview it is fairly simple to symmetrize an initial guess structure. Jbettenc (talk) 11:47, 4 December 2014 (UTC)