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• Table S1. Selected bond lengths (pm), bond angles (°), and uscaled ν(N-O) harmonic vibrational frequencies (cm⁻¹) of the cis- and trans-(Cl,Cl)-[Ru(terpy)(NO)Cl₂]⁺ complexes calculated at the B3LYP level and comparison with available experimental data.Table S2. GIAO-B3LYP/SDD ¹³C, ¹⁵N, ¹⁷O and ¹H NMR absolute isotropic shielding tensor elements (σ, ppm) of the cis- and trans-(Cl,Cl)-[Ru(terpy)(NO)Cl₂]⁺ Complexes Computed at the B3LYP/SDD level. Table S3. GIAO-B3LYP/SDD ¹³C, ¹⁵N, ¹⁷O and ¹H NMR absolute isotropic shielding tensor elements (σ, ppm) of TMS, nitromethane and formamide compounds computed at the B3LYP/SDD level. Scheme S2: The ¹³C, ¹⁵N and ¹H chemical shifts for cis- and trans-dichloro(nitrosyl)(terpyridine)ruthenium(II) cation.
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