Raphaël Robidas

Nov 10, 2023 | onlinelibrary.wiley.com | Raphaël Robidas |Claude Y. Legault

3.1.1 Covalent We first elected to compare the experimental iodine–iodine bond length in molecule iodine, as the latter is central to the benchmark, and its representation should be highlighted. Moreover, the relativistic effect is expected to be particularly important, due to the presence of the two interacting iodine atoms, and is thus an indicator of the ability of different methods to account for these effects specifically. The results are illustrated in Table 1.