Accuracy

Cu(II)2Cl6(2-) (BPYCCU)   3696 Cu(II)2Cl6(2-) (BPYCCU)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  3686 Cu(II)Cl4(2-) (AGAWIO) (Geo)Cl4Cu
  3687 Cu(II)Cl4(2-) (AGAWIO)Cl4Cu
  3688 Copper(II) tetrachloride, dianion (Geo)Cl4Cu
  3689 Copper dimerCu2
  3690 Cu-Cu (Geo)Cu2
  3691 Cu(II)2O10 (ACURCU02) (Geo)C10H20N4O10Cu2
  3692 Cu(II)2O10 (ACURCU02)C10H20N4O10Cu2
  3693 Cu(II)2N2O2Cl2S2 (BICTAI) (Geo)C12H28N2O2S2Cl2Cu2
  3694 Cu(II)2N2O2Cl2S2 (BICTAI)C12H28N2O2S2Cl2Cu2
  3695 Cu(II)2Cl6(2-) (BPYCCU) (Geo)Cl6Cu2
  3696 Cu(II)2Cl6(2-) (BPYCCU) Cl6Cu2
  3697 Copper(I) chloride, trimer (Geo)Cl3Cu3
  3698 Cu3Cl3Cl3Cu3
  3699 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (Geo)C6H12N3S3Cl3Cu3
  3700 Cyclo-tri-mu-(trimethylphosphine_sulfide)-tris(chlorocopper(i)) (TMPSCU10). (Geo)C9H27P3S3Cl3Cu3
  3701 tetrakis((mu-3-Chloro)-trimethylamino-copper) (Geo)C12H36N4Cl4Cu4
  3702 Zinc, dicationZn
  3703 Zinc, cationZn
  3704 Zinc, atomZn
  3705 Zinc hydrideHZn
  3706 Methyl zinc, cationCH3Zn


ΔHf: -200.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF CHARGE=-2 RELSCF=50 TRIPLET PM7
Cu(II)2Cl6(2-) (BPYCCU)
 H=-200.3 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cu     3.67655790 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.21221116 +1  121.2001761 +1    0.0000000 +0     1     2     0
 Cl     2.39054119 +1   39.2900739 +1   89.7315135 +1     1     2     3
 Cl     2.38889059 +1   39.4283560 +1   91.3134884 +1     2     1     3
 Cl     2.21791864 +1  124.4233256 +1   89.2836291 +1     2     1     5
 Cl     2.21700562 +1  122.5259217 +1 -179.7887412 +1     2     1     6
 Cl     2.21280138 +1  123.1753065 +1   88.6632407 +1     1     2     4