After the discovery of Szilard and Chalmers that atoms in a molecule, upon capturing a thermal neutron and undergoing a de-excitation process, gain sufficient recoil energy to break the chemical bond and become chemically separable [1], much effort was put into this field to investigate this effect. Retention, or the percentage of finding the radioisotope in the original chemical form, was studied for many compounds and lately, an experimental method was developed for tris(2,2,6,6-tetramethyl-3,5- heptandionato)chromium(III), or Cr(tmhd)3 [2]. In this study, we present an investigation into retention calculations utilizing a self-developed software tool designed to calculate recoil energies based on experimental data from the International Atomic Energy Agency (IAEA). Considering every excited nuclear state from the binding energy of a neutron down to the ground state and calculating the recoil exerted, a value for retention was calculated. The obtained retention for Cr(tmhd)3 is in agreement with the experimentally observed value, which amounts to 6.8% and 7-8%, respectively. Even for metallocenes the calculated retention fits well, although not comparable to experimental data due to lack of in-depth investigations of retention. Although this software seems to yield fitting results for some compounds, a more detailed description of the process is necessary to get a glimpse of this highly dynamic picture that puts the models of physics and chemistry to the test. [1] Szilard L, Chalmers T A 1934 Nature 134 462. [2] Pichler V et al 2022 J Radioanal Nucl Chem 331 5067-5079