In this work, we used electronic structure calculations at the density functional theory (DFT) level to evaluate the effect that different R groups have over the transition temperature (T 1/2 ). By changing the R group we will show that a fine degree of tuning over T 1/2 can be achieved, allowing for the modulation of such value in a wide range of temperatures. The presented results open the door to in silico design of new metallocenes with selected SCO properties, thus providing experimental chemists a powerful tool for the rational design of new molecules with specific transition temperatures.