View source for Rep talk:Mod:PHYSICALotr12

Make sure you check for imaginary frequency each time you optimise a structure whether it is a minimum or a TS and state why it is important to do. Fully interpret the IRC calculations. What conformers does the TS connect?

Could plot the HOMO/LUMO  at the transition state geometry. You find a transition state using one level of theory and then run an IRC using a different level of theory – they must both be the same. Your activation energies for the malic anhydride is incorrect: (-612.683 --612.708) *627.509  = 15.69