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(A) Values of the 125Te isotropic shielding constant and of the HOMO-LUMO gap of Ph2Te2 at different Te-Te distances. The two arrows indicate the points at which the two fully optimized closed and open conformers are located. (B) Values of the 125Te isotropic shielding constant, of the Te-Te distance (R) and of the HOMO-LUMO gap of Ph2Te2 at different values of the Ψ dihedral angle. Level of theory: ZORA-OPBE/QZ4Pae//ZORA-OPBE/TZ2P.
