For each complex, it can be seen that the dihedral angles relating adjacent cyano substituents in Table , pictured in Figure , were the flattest, which would allow greater delocalization of π electrons. In contrast, the dihedral angles associated with amine substituents were typically higher, with the highest N14:N11 dihedral arising in the nh1nh1 ′ water system at -2.6 • . It is also of note that for the nh1 and nh1nh1 ′ systems, the water solvent consistently predicts higher dihedral values for the N14:N11 and N11:C9 dihedral angles than is the case for THF. For the nh1nh1 ′ systems, the water solvent also showed a higher dihedral at the C10:N14 position than for THF. It may be seen in Table that the systems with the largest dissociation energies are the nh1 and nh1nh1 ′ positions, though which of these systems has the higher dissociation energy differs between the aug-cc-pVTZ and def2-TZVP basis sets. At the B3LYP/aug-cc-pVTZ level of theory, the nh1nh1 ′ system holds a lower dissociation energy to the third decimal place. It is of note that all DLPNO calculations were single-point energy calculations run on the B3LYP/aug-cc-pVTZ optimized structures. The cn2 and cn2cn2 ′ systems consistently present the smallest dissociation energies.