It is worth mentioning that while B3LYP functional is routinely employed for conductance calculations, however it tends to underestimate the HOMO-LUMO gap as compared to the fundamental gap (calculated as difference between ionization potential and electron affinity). This is reflected in the form of overestimated conductance (by about 1-2 orders of magnitude) as compared to the experimental values. This limitation can be addressed by using a range-separated hybrid (RSH) functionals, which have been demonstrated to predict better HOMO-LUMO gaps and provide realistic conductance estimates. Interestingly, the calculated conductance using CAM-B3LYP, an RSH functional (SI, Section 7) yields similar qualitative trends as of B3LYP with improved conductance values, but at the cost of severe spin contamination in OSS state.