Accuracy

hg(ii)s2 (aqonoj)   7917 Hg(II)S2 (AQONOJ)

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    #  Species Formula
  7907 Mercury fluoride (Geo)FHg
  7908 Mercury fluorideFHg
  7909 Mercury difluoride (Geo)F2Hg
  7910 Mercury difluorideF2Hg
  7911 Ditrifluoromethyl mercury (Geo)C2F6Hg
  7912 Hg(II)P2 (KASDAJ) (Geo)C16H36P2Hg
  7913 Mercury sulfideSHg
  7914 Hg(II)S2N2 (ENHGTC10) (Geo)C4H6N4S2Hg
  7915 Hg(II)S2N2 (ENHGTC10)C4H6N4S2Hg
  7916 Hg(II)S2 (AQONOJ) (Geo)C4H6O4S2Hg
  7917 Hg(II)S2 (AQONOJ) C4H6O4S2Hg
  7918 Hg(II)S4 (HGETCB10) (Geo)C10H20N2S4Hg
  7919 Hg(II)S4 (HGETCB10)C10H20N2S4Hg
  7920 Hg(II)S4 (HGTHUR) (Geo)C4H8N6S4Hg
  7921 Hg(II)S4 (HGTHUR)C4H8N6S4Hg
  7922 Mercury chloride (Geo)ClHg
  7923 Mercury chlorideClHg
  7924 Methylmercuric chloride (Geo)CH3ClHg
  7925 Methylmercuric chlorideCH3ClHg
  7926 Ethylmercuric chlorideC2H5ClHg
  7927 n-Propylmercuric chlorideC3H7ClHg


ΔHf: -163.8 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.
  
 PM7
Hg(II)S2 (AQONOJ)
 H=-163.8 HR=PW91D
 Hg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.35893281 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.68358270 +1  139.0222882 +1    0.0000000 +0     2     1     0
  O     1.19778954 +1  126.1934037 +1  100.2165865 +1     3     2     1
  C     1.50602397 +1   40.8825546 +1 -105.0511262 +1     3     2     4
  O     1.36040288 +1  101.7103538 +1 -117.2944083 +1     3     2     5
  H     1.10575882 +1  111.1466406 +1 -122.7219583 +1     5     3     2
  H     1.11199579 +1  108.8333249 +1 -116.7414414 +1     5     3     7
  H     0.98168772 +1  115.8988013 +1   31.8777196 +1     6     3     2
  S     2.35821969 +1  160.2097386 +1 -170.0920079 +1     1     3     2
  C     1.83214557 +1  106.6182206 +1 -145.3325395 +1    10     1     7
  C     1.50623563 +1  106.6634638 +1  179.1590583 +1    11    10     1
  O     1.19775698 +1  125.7310359 +1 -104.7660896 +1    12    11    10
  O     1.36026811 +1  116.5083421 +1 -176.9698544 +1    12    11    13
  H     0.98139080 +1  115.9272164 +1  -10.7121237 +1    14    12    11
  H     1.10604874 +1  112.5893500 +1  122.1248305 +1    11    10    12
  H     1.11225636 +1  111.3287457 +1  119.1938181 +1    11    10    16