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Abstract
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The e®ects of short-range electron correlation, long-range electron exchange, local and nonlocal
parts of density, higher order gradients of density, and adding some percentage of Hartree–Fock
exchange to the functional on the prediction of geometrical parameters were investigated. A
copper complex namely 1,2-bis(1,4,7-triaza-1-cyclononyl) ethane copper (II) with Jahn–Teller
distortion in octahedral geometry was used to evaluate the performance of 50 commonly
available density functionals. The standard 3-21G basis set was used for all light elements,
while pseudo potential LANL2DZ was used for the copper atom. The best bond lengths and
bond angles were obtained using M05-2x and OP functionals respectively. Also in order to
more accurate survey the performance of B3LYP, we used this functional with two all-electron
basis sets (6-31G and 3-21G) and three basis sets involving e®ective core potentials (LANL2DZ/
3-21G, LANL2DZ, and LACVP).
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