In addition, the 13 C and 15 N NMR shielding tensors and chemical shifts, as well as ∆σmax between the corresponding chemical shifts of the main dominant conformer A of α2β2-Pꞏ10CSA(R) were calculated (Tables ). The calculated 13 C and 15 N NMR chemical shifts were found to deviate from the experimentally measured data, while the calculated and experimental ∆σmax values are in good agreement (Table ), except the ∆σmax between carbons 2 and 13, 3 and 12, and nitrogens 22 and 24, which showed strong deviation (Table ). The disagreement between these three ∆σmax values can be explained by the presence and influence of solvent molecules situated in a larger cavity. In contrast to the smaller cavity, where only one "lying" guest molecule can be placed, in the larger cavity in addition to the "standing" guest molecule several solvent molecules can be placed as well. However, the continuum solvent model (SND) used represents solvent as a continuous medium and does not count for individual effects of "explicit" molecules, such as H-bonds formation or charge transfer. We suppose that the deviation from the experiment is due to not accounting for the individual solvent molecules' effects in the larger porphyrin cavity. Between other ∆σmax calculated using theoretical and experimental data, a good correlation is observed, proving that the main calculated conformation corresponds to the dominant conformation presented in solution, which shows non-equivalency of the carbon and nitrogen atoms. To improve agreement with experimental measurements the conformer A of α2β2-Pꞏ10CSA(R)