Currently, our team is working on mechanistic studies of two compounds which are acting in presence of a Biocatalyst having a particular residue highly important for carrying out reaction at room temperature.

After taking that residue (which is important for interaction) along with reactants, we are trying to find out the transistion state using QST2 method. we have already performed the optimization of reactants and the final product formed was obtained with Nimag value = 0.

While performing QST2 OPT+FREQ calculation it always gave an error how - Add virtual bond connecting atoms between atom a(assumption) and b(assumption).

termination is by LNKE error...