Table 3: Bond distances of complex [Cu2(Saes)2(H2O)2] unit in Å.

X-rayMM+PM3DFT

Cu(1)–N(1)1.961.921.921.91
Cu(1)–O(5)1.981.981.982.18
Cu(1)–O(3)A2.411.911.911.59
C(7)–N(1)1.281.311.271.30
N(1)–C(8)1.471.481.321.49
O(3)–Cu(1)A2.411.921.961.92
Cu(1)–Cu(1)A5.334.423.53.12