Computatial Data: Through Stronger Hinderance to Higher Reactivity: Influence of the Alkyl Chains on the Activation Energy of Ether Cleavage on Silicon

Computational data for the publication:  Through Stronger Hinderance to Higher Reactivity: Influence of the Alkyl Chains on the Activation Energy of Ether Cleavage on Silicon. Contains DFT calculations, specifally geometry optimization of precursor states, final states and transition state optimizations using NEBs and dimer calculations in VASP.

pEDA-NOCV calculations have been carried out using AMS-BAND, rkf files are excluded due to their size.