An Accurate and Efficient Method to Predict Y-NO Bond Homolysis Bond Dissociation Energies

Figure 4

Errors of the calculated homolysis BDE and experimental values for the test set. (a) Errors calculated by the B3LYP/6-31G(d), KS-ELM (including all the molecular descriptors), KS-HC-ELM, and KS-ACO-ELM methods for twelve molecules in the test set. (☆), (◊), (○), and (*) represent methods B3LYP/6-31G(d), KS-ELM, KS-HC-ELM, and KS-ACO-ELM, respectively. (b) Experimental homolysis BDE and the calculated homolysis BDE values determined using the KS-HC-ELM and KS-HC-ANN methods (kcal mol⁻¹).

(a)  Test set (number)

(b) Test set (number)