Notably, the 1 st order ΔICOHP shows the highest deviation from the linear trends due to a right shift toward lower ICOHP magnitudes. This aligns with our previous observation that the 1 st order ICOHP is highly sensitive to structural changes upon adsorption and tends to underestimate the overall effect. Structural analysis before and after adsorption reveals that while the equatorial bonds remained largely unaffected, the axial bonds (see Figure ) undergo significant changes in most of the cases. In Figure , we present the variations in the axial(1) bonds for rutile systems and identify largest outliers in the 1st order ICOHP correlation, where VO₂, MoO₂, NbO₂, and TaO₂, exhibit axial(1) bond elongations exceeding 22%. Conversely, FeO₂, NiO₂, AgO₂, and AuO₂ exhibit a slight shift to the left due to the shortening of the axial(1) bond, with the most significant contraction being up to -8.7%. Since COHP is inversely proportional to bond lengths 1,2 a large bond changes tend to underestimate COHP which makes 1 st order ΔICOHP not a reliable descriptor of adsorption.