PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

copper(iii) oxide fluoride   3653 Copper(III) oxide fluoride

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3643 Cu(II)O4N2 (ABCOPD) (Geo)C8H20N2O6Cu
  3644 Cu(II)O4N2 (AZNICU) (Geo)C6H14N4O6Cu
  3645 Cu(II)O4N2 (AZNICU)C6H14N4O6Cu
  3646 Cu(II)N4O2 (COPDEN) (Geo)C4H16N6O6Cu
  3647 Cu(II)N4O2 (COPDEN)C4H16N6O6Cu
  3648 Cu(II)O4(2-) (CACLIB) (Geo)C4O8Cu
  3649 Cu(II)O4(2-) (CACLIB)C4O8Cu
  3650 Copper fluorideFCu
  3651 Copper(I) fluorideFCu
  3652 Copper(I) fluoride (Geo)FCu
  3653 Copper(III) oxide fluoride OFCu
  3654 Copper(III) oxide fluoride (Geo)OFCu
  3655 Copper difluorideF2Cu
  3656 Copper(II) difluoride, dihydrate (Geo)H4O2F2Cu
  3657 Copper(II) trifluoride, anionF3Cu
  3658 Copper(II) trifluoride, anion (Geo)F3Cu
  3659 Copper(II) tetrafluoride, dianion (Geo)F4Cu
  3660 Cu(II)F4(H2O)2 (Geo)H4O2F4Cu
  3661 Copper sulfide (Geo)SCu
  3662 Copper hydrogen sulfide (Geo)HSCu
  3663 Copper hydrogen sulfideHSCu


ΔHf: 23.4 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.
Dipole: 0.2 Debye,     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.
I.P.: 7.3 eV,     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 PM7
Copper(III) oxide fluoride
 I=7.34 IR=PW91D D=0.16 DR=PW91D H=23.4 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.26064078 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.63077268 +1  179.6866253 +1    0.0000000 +0     1     2     0