Table 1: Bond distances of complex [Cu2(Sams)2(H2O)2] unit in Å.

X-rayMM+PM3DFT

Cu(1)–O(1)1.891.861.841.94
Cu(1)–O(5)1.932.011.941.96
Cu(1)–N(1)1.931.911.882.01
Cu(1)–O(2)2.011.891.841.92
Cu(1)–O(3)A2.391.841.921.89
O(3)–Cu(1)A2.391.841.841.93
N(1)–C(7)1.291.321.311.20
N(1)–C(8)1.451.501.451.51
Cu(1)–Cu(1)A5.124.424.424.43