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The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been establishedas an accurate and computationally efficient approach for calculating absolutecore electron binding energies for light elements up to chlorine, butrelatively little is known about the performance of this method for heavierelements. In this work, we present $\Delta$SCF calculations of transition metal(TM) 2$p$ core electron binding energies for a series of 60 molecular compoundscontaining the first row transition metals Ti, V, Cr, Mn, Fe and Co. We findthat the calculated TM 2$p_{3/2}$ binding energies are less accurate than theresults for the lighter elements with a mean absolute error (MAE) of 0.73 eVcompared to experimental gas phase photoelectron spectroscopy results. However,our results suggest that the error depends mostly on the element and is ratherinsensitive to the chemical environment. By applying an element-specificcorrection to the binding energies the MAE is reduced to 0.20 eV, similar tothe accuracy obtained for the lighter elements.

Predicting Core Electron Binding Energies in Elements of the First Transition Series Using the $\Delta$-Self-Consistent-Field Method