User talk:Pb1712

Simple and direct approach to the assignment (which can be a good thing). Seems to have invested somewhat more time in the first part of the exercise, lacking analysis on the second part. An important point of the exercise about transition states is to find the activation energy of the reaction and compare it with available data. When using the QST2 method the chair conformation was obtained instead of the desired boat conformation. Transition state orbitals for cyclohexa-1,3-diene and maleic anhydride reaction agree with HOMO+LUMO combination of the reactants? Comment? Confusion in discussing activation energies of endo and exo transition states. Some misconceptions in comparing Hartree-Fock and DFT methods. It would have been interesting a comment on why are all thermochemical data the same at 0K. Jbettenc (talk) 11:27, 4 December 2014 (UTC)