Correlations between all calculated descriptors are illustrated in Figure . Vibrational Frequency. To assess the vibrational behavior of titanium atoms in MXenes, we utilized two distinct computational strategies. The first involved a finite difference approach , employing the Phonopy software , which enables the calculation of force constants through finite ionic displacements. The average phonon center for Ti atoms with different coordination for surface with O:F:OH = 5:2:1 was calculated as a projection of the MXene's phonon band structure along c-direction with the use of Phonopy software. Despite its accuracy, these phonon band center calculations are notably resource intensive. To expedite our analysis, we alternatively adopted a more time-efficient approach, where all atoms in the simulation cell except for Ti were fixed. The Ti atom was then permitted to oscillate along the c-axis with defined displacements (±0.01 Å and ±0.02 Å). Comparisons between these methods revealed a strong correlation in their resultant vibrational frequency data, as depicted in Figure . This agreement validates our decision to adopt the faster 'frozen surface' approach for subsequent calculations. iCOHP. Integrated crystal orbital Hamiltonian populations, projected on C-Ti vector, were calculated as implemented in the LOBSTER code using pbeVaspFit2015 basis set . Input files for LOBSTER were generated using VASP.