Accuracy

trimethyl gold(iii)   7799 Trimethyl gold(III)

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    #  Species Formula
  7789 Pt(II)2Br6(2-) (ETABPT)Br6Pt2
  7790 Platinum tetramerPt4
  7791 Platinum tetramer (Geo)Pt4
  7792 Pt6Pt6
  7793 Pt6 (Geo)Pt6
  7794 Gold, cationAu
  7795 Gold, atomAu
  7796 AuH (Geo)HAu
  7797 Methyl gold(I) (Geo)CH3Au
  7798 Methyl gold(I)CH3Au
  7799 Trimethyl gold(III) C3H9Au
  7800 Amino gold(I)H2NAu
  7801 Amino gold(I) (Geo)H2NAu
  7802 Dimethyl gold(III) amine (Geo)C2H8NAu
  7803 Dimethyl gold(III) amineC2H8NAu
  7804 Gold(I) di-cyanide, anion (Geo)C2N2Au
  7805 Au(I)(CN)2(-) (JEYXAM) (Geo)C2N2Au
  7806 Gold(I) di-cyanide, anionC2N2Au
  7807 Au(I)C2 (CYMIAU) (Geo)C3H3N2Au
  7808 Triamino gold(III) (Geo)H6N3Au
  7809 Triamino gold(III)H6N3Au


ΔHf: 84.7 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: 1.8 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.
  
 PM7
Trimethyl gold(III)
 H=84.7 HR=PW91D D=1.78 DR=PW91D
 Au     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     6.57394008 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.09591403 +1  107.5564802 +1    0.0000000 +0     2     1     0
  H     1.09605264 +1  107.4629786 +1 -115.4499571 +1     2     1     3
  H     1.09597381 +1    0.0755918 +1   51.5596578 +1     2     1     4
  C     2.17222094 +1  163.9202136 +1  -55.4163650 +1     1     2     4
  C     7.26770500 +1   11.2692694 +1  122.1922421 +1     1     2     4
  H     1.08352589 +1  102.1355176 +1    0.6114424 +1     6     1     2
  H     1.08350595 +1  102.1327383 +1  120.0044485 +1     6     1     8
  H     1.08355203 +1  102.1247372 +1  119.9989880 +1     6     1     9
  H     1.09587802 +1  168.6988007 +1   -9.6113531 +1     7     1     2
  H     1.09599019 +1   80.0285331 +1  148.5281701 +1     7     1     4
  H     1.09612470 +1   77.3391043 +1  110.6071712 +1     7     1    12