A theoretical prediction of thermodynamic properties of chlorine fluorides

Revisiting the thermochemistry of chlorine fluorides

“…Calculated and values are in reasonable accordance with the experimental ones and with those reported in Ref. . The last ones, obtained at HF/6–31G(d) level of theory, were recalculated in this work and some noticeable differences were found for many cases.…”

“…They were used before for chlorine fluorides [7,9] without good success, at least, for the last members of the series. The corresponding values were calculated and can be found in Table I.…”

“…In the early work the results for molecules with experimental values show very large errors. Even in the recent works, the error for the largest of them is still too high [7,9,10]. This discrepancy at the CCSD(T) level of theory should arise from an important contribution to the energy from the higher excitations not accounted in the calculations.…”

“…Currently there are limited experimental thermochemical data available about these species. On the other hand many theoretical studies have been carried out for years [1][2][3][4][5][6][7][8][9][10][11]. Accurate prediction of thermochemical properties is crucial for the understanding of the rich chemistry of this class of compounds.…”

“…This difficult the comparison between different theoretical estimations. In recent works * hernan.sanchez@quimica.unlp.edu.ar the formation enthalpies of some of the above mentioned compounds have been calculated, using both: CCSD(T) with near complete basis set (CBS) values [6,10], and or composite methods [4,7,9]. In the early work the results for molecules with experimental values show very large errors.…”