and that on the electrophilic nitrogen being -1.09. In comparison, the buried state had the largest average charge gain of -2.78. Breaking this charge gain down by atom, nucleophilic and electrophilic atoms share this charge with values of -1.46 and -1.32, respectively. For the standing state, the total charge gained for the N 2 was much closer to that of the embedded state at an average of -2.13, with a much greater difference in the nucleophilic/electrophilic split. The nucleophilic nitrogen on average gained a charge of -1.43 whereas the electrophilic nitrogen atom gained a charge of -0.70. Lastly, the adsorbed state is found to have the smallest overall charge gain around -0.54 with a charge split of -0.41 on the nucleophilic nitrogen atom and -0.13 on the electrophilic nitrogen atom. In short, the differences in charge transfer across these states highlight the distinct character between the recurring states.