Accuracy

Au(III)2C4S2 (CULYIR)   7876 Au(III)2C4S2 (CULYIR)

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    #  Species Formula
  7866 Au(I)I2(-) (GANJUA) (Geo)I2Au
  7867 Gold(I) diiodide, anionI2Au
  7868 Au(III)I4(-) (GEJQUH) (Geo)I4Au
  7869 Gold(iii) tetraiodide, anionI4Au
  7870 Gold, dimer (Geo)Au2
  7871 Gold, dimerAu2
  7872 Au(III)2C4N2 (DEVLUL) (Geo)C6H20N2Au2
  7873 Au(III)2C4N2 (DEVLUL)C6H20N2Au2
  7874 Au(I)2P4 (DUKREG01) (Geo)C10H28P4Au2
  7875 Au(III)2C4S2 (CULYIR) (Geo)C8H22S2Au2
  7876 Au(III)2C4S2 (CULYIR) C8H22S2Au2
  7877 Au(II)2C4Cl2 (EMPLAU) (Geo)C12H28P2Cl2Au2
  7878 Au(II)2C5I (BIBPIL) (Geo)C9H23P2IAu2
  7879 Au(I)2P2I2 (FUWFIM) (Geo)C6H18P2I2Au2
  7880 (Au(CH3)2(CN))4C12H24N4Au4
  7881 (Au(CH3)2(CN))4 (Geo)C12H24N4Au4
  7882 Mercury, dicationHg
  7883 Mercury, cationHg
  7884 Mercury, atomHg
  7885 Mercury hydride (Geo)HHg
  7886 Mercury hydrideHHg


ΔHf: 65.8 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 PM7
Au(III)2C4S2 (CULYIR)
 H=65.8 HR=PW91D
 Au     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Au     3.53184369 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.49054649 +1   44.7514760 +1    0.0000000 +0     1     2     0
  S     2.49049153 +1   44.7056328 +1 -170.5149352 +1     2     1     3
  C     2.08331610 +1  136.3687218 +1   -9.0059635 +1     1     2     3
  C     2.08298864 +1  138.3969965 +1 -173.7303665 +1     1     2     5
  C     2.08315319 +1  138.7122146 +1  177.9973177 +1     2     1     4
  C     2.08345788 +1  136.6247632 +1  174.9086562 +1     2     1     7
  C     1.88082687 +1  108.7349419 +1 -110.5504922 +1     3     1     2
  C     1.51532421 +1  114.4771356 +1   49.7978168 +1     9     3     1
  C     1.88097639 +1  108.7072742 +1 -110.1276345 +1     4     2     1
  C     1.51531940 +1  114.5217226 +1   50.0113558 +1    11     4     2
  H     1.07919855 +1  110.2401122 +1 -173.4298123 +1     5     1     2
  H     1.08504625 +1  100.3901747 +1  120.7726649 +1     5     1    13
  H     1.08799623 +1   99.9827410 +1  118.1804541 +1     5     1    14
  H     1.08195139 +1  106.0240269 +1 -136.5634272 +1     6     1     2
  H     1.08176115 +1  102.7961539 +1 -122.4310976 +1     6     1    16
  H     1.08775542 +1  101.0802948 +1 -119.1687768 +1     6     1    17
  H     1.08607992 +1  101.3909126 +1    7.4114091 +1     7     2     1
  H     1.08102488 +1  105.6111941 +1  119.3095690 +1     7     2    19
  H     1.08384606 +1  102.8442459 +1  122.3772081 +1     7     2    20
  H     1.08879654 +1   99.9748805 +1   47.7485970 +1     8     2     1
  H     1.08389420 +1  100.7020640 +1 -118.4946391 +1     8     2    22
  H     1.07981817 +1  109.8350061 +1 -121.8073175 +1     8     2    23
  H     1.10603548 +1  105.5240647 +1 -123.0072614 +1     9     3    10
  H     1.10585566 +1  105.6270518 +1 -113.9899095 +1     9     3    25
  H     1.09802516 +1  112.5012579 +1  -60.7980800 +1    10     9     3
  H     1.10255593 +1  110.5242076 +1 -119.4114542 +1    10     9    27
  H     1.09822538 +1  112.4718033 +1 -119.3569250 +1    10     9    28
  H     1.10605158 +1  105.4431590 +1  122.8671171 +1    11     4    12
  H     1.10582329 +1  105.5113773 +1  114.1253640 +1    11     4    30
  H     1.09834049 +1  112.4236910 +1   61.1164133 +1    12    11     4
  H     1.10264338 +1  110.4717730 +1  119.3311481 +1    12    11    32
  H     1.09791512 +1  112.5931871 +1  119.4175131 +1    12    11    33