Accuracy

hg(ii)s2i2 (hgitur)   7962 Hg(II)S2I2 (HGITUR)

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    #  Species Formula
  7952 Hg(II)Br4(2-) (BOPGOC11) (Geo)Br4Hg
  7953 Hg(II)Br4(2-) (BOPGOC11)Br4Hg
  7954 Mercury iodide (Geo)IHg
  7955 Methylmercuric iodide (Geo)CH3IHg
  7956 Methylmercuric iodideCH3IHg
  7957 Ethylmercuric iodideC2H5IHg
  7958 Mercury diiodide (Geo)I2Hg
  7959 Mercury diiodideI2Hg
  7960 18-Crown-6-diiodo-mercury (DENZUR03) (Geo)C12H24O6I2Hg
  7961 Hg(II)S2I2 (HGITUR) (Geo)C2H8N4S2I2Hg
  7962 Hg(II)S2I2 (HGITUR) C2H8N4S2I2Hg
  7963 Hg(II)I4(2-) (DUFHOB10) (Geo)I4Hg
  7964 Hg(II)I4(2-) (DUFHOB10)I4Hg
  7965 Mercury dimer, cationHg2
  7966 Mercury, dimerHg2
  7967 Hg(I)HgO (HGFLAC10) (Geo)C4O4F6Hg2
  7968 Hg(I)HgO (HGFLAC10)C4O4F6Hg2
  7969 (mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury_(TUQSUT) (Geo)C4F14Hg2
  7970 Hg(II)CCl (CLHGMA) (Geo)CH2Cl2Hg2
  7971 Hg(II)CCl (CLHGMA)CH2Cl2Hg2
  7972 Hg(II)PCl3 (MPHGCL10) (Geo)C6H18P2Cl4Hg2


ΔHf: -10.5 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)S2I2 (HGITUR)
 H=-10.5 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Hg     2.64860181 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.65050560 +1  177.4173680 +1    0.0000000 +0     2     1     0
  S     3.94577212 +1  149.1513288 +1  -96.1924402 +1     2     1     3
  N     6.60748302 +1   37.6916290 +1 -104.1346387 +1     2     1     4
  S     3.94688834 +1   31.1833142 +1   -3.8112732 +1     2     1     5
  C     1.75650348 +1  139.3893053 +1   -5.0989046 +1     4     2     1
  N     1.36581166 +1  121.7890338 +1  -12.8876564 +1     7     4     2
  N     1.36523383 +1  121.4392209 +1 -179.9658472 +1     7     4     8
  H     2.57797126 +1   79.0967972 +1 -166.2486754 +1     5     2     1
  H     0.99632776 +1  149.1896744 +1   -8.9940960 +1     5     2    10
  H     1.00506957 +1   94.2567375 +1 -168.0850097 +1     5     2     3
  H     0.99651284 +1  124.7915711 +1  179.5201087 +1     8     7     4
  H     1.00349396 +1  119.1382157 +1  179.8443165 +1     8     7    13
  H     0.99622289 +1  124.8781695 +1  179.7310923 +1     9     7     4
  H     1.00492456 +1  118.9646597 +1 -179.8808354 +1     9     7    15
  H     1.69803812 +1   96.2699314 +1    4.8404950 +1    10     5     2
  C     1.36531503 +1   25.1570414 +1 -169.9364693 +1     5     2    12
  N     0.99687594 +1   64.2392190 +1    0.3314888 +1    10     5    17