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

copper(ii) trifluoride, anion   3657 Copper(II) trifluoride, anion

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    #  Species Formula
  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 fluorideOFCu
  3654 Copper(III) oxide fluoride (Geo)OFCu
  3655 Copper difluorideF2Cu
  3656 Copper(II) difluoride, dihydrate (Geo)H4O2F2Cu
  3657 Copper(II) trifluoride, anion F3Cu
  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
  3664 Cu(+) - H2S (Geo)H2SCu
  3665 Cu(+) - CH3SH (Geo)CH4SCu
  3666 Cu(SH)2H2S2Cu
  3667 Cu(SH)2 (Geo)H2S2Cu


ΔHf: -207.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 1.2 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.
  
 CHARGE=-1 PULAY SHIFT=80 UHF PM7
Copper(II) trifluoride, anion
 H=-207 HR=NIST I=1.23 IR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.75783402 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.75625355 +1  120.5748728 +1    0.0000000 +0     1     2     0
  F     1.75573004 +1  120.1122791 +1 -178.3978537 +1     1     2     3