However, the majority of literature on biomass pyrolysis quantum chemical modelling has been found to have a low standard quantum chemical bias due to the absence of well-established and robust protocols in the field. The real danger lies in the scientific community of "non-theoretical chemists" persisting in the use of outdated functionals (such as B3LYP) simply due to their established history, rather than their demonstrated effectiveness. This issue has been highlighted by Grimme and his colleagues in their recent works . This low quality quantum chemical modelling can introduce a significant level of uncertainty in computed properties (in particular geometries and reaction barriers), especially when these data are incorporated into global kinetic schemes to reproduce pyrolysis experiments. Therefore, it is essential to develop new, more physically based protocols for accurate cost-effective characterization of lignocellulosic pyrolytic systems.