Accuracy

au(me)cl2r   7847 Methyl gold(III) dichloride (Geo)

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    #  Species Formula
  7837 Au(I)S2(+) (AFAWUZ) (Geo)C2H8N4S2Au
  7838 Au(I)S2(+) (AFAWUZ)C2H8N4S2Au
  7839 Au(IV)S4 (JEKGAH) (Geo)C12H8S4Au
  7840 Au(IV)S4 (JEKGAH)C12H8S4Au
  7841 Gold(I) chloride (Geo)ClAu
  7842 Gold(I) chlorideClAu
  7843 Au(III)N3Cl(2+) (AEMAUP) (Geo)C4H13N3ClAu
  7844 Au(I)SCl (GOJLAS) (Geo)C2H6SClAu
  7845 Au(I)Cl2(-) (GANJOU) (Geo)Cl2Au
  7846 Gold(I) dichloride, anionCl2Au
  7847 Methyl gold(III) dichloride (Geo) CH3Cl2Au
  7848 Au(III)Cl2N2(+) (BATTOF) (Geo)C11H10N2O2Cl2Au
  7849 Au(III)Cl2ON (KUDNAY) (Geo)C6H3NO3Cl2Au
  7850 Au(III)NCl3 (PYAUCL10) (Geo)C5H5NCl3Au
  7851 Au(III)NCl3 (HIHCIK) (Geo)C6H7NOCl3Au
  7852 Au(III)Cl4(-) (BENYAU) (Geo)Cl4Au
  7853 Gold(iii) tetrachloride, anionCl4Au
  7854 Gold(I) bromide (Geo)BrAu
  7855 Gold(I) bromideBrAu
  7856 Au(I)SBr (GIGWAU) (Geo)C2H6SBrAu
  7857 Au(I)SBr (GIGWAU)C2H6SBrAu


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.
  
 SHIFT=80 PULAY UHF PM7
Methyl gold(III) dichloride
 <Au-Cl> <><> <Au-C> <C-Au-Cl> GR=PW91D
 Au     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.34482800 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.35683158 +1  177.3280490 +0    0.0000000 +0     1     2     0
  C     1.97315218 +1   93.0094330 +1  177.8873920 +1     1     2     3
  H     1.10936721 +1  103.8584579 +1    0.4989165 +1     4     1     2
  H     1.10855993 +1  102.8605589 +1 -120.1577715 +1     4     1     5
  H     1.10852487 +1  102.9032350 +1 -119.6150016 +1     4     1     6