Accuracy

hg(ii)cl2s2 (ctschg)   7935 Hg(II)Cl2S2 (CTSCHG)

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    #  Species Formula
  7925 Methylmercuric chlorideCH3ClHg
  7926 Ethylmercuric chlorideC2H5ClHg
  7927 n-Propylmercuric chlorideC3H7ClHg
  7928 Hg(II)Cl2 (BITHIV10) (Geo)Cl2Hg
  7929 Hg(II)Cl2 (BITHIV10)Cl2Hg
  7930 Mercury dichloride (Geo)Cl2Hg
  7931 Mercury dichlorideCl2Hg
  7932 18-Crown-6-dichloro-mercury(II) (CESZOP) (Geo)C12H24O6Cl2Hg
  7933 Hg(II)P2Cl2 (CLTEHG) (Geo)C12H30P2Cl2Hg
  7934 Hg(II)Cl2S2 (CTSCHG) (Geo)C2H10N6S2Cl2Hg
  7935 Hg(II)Cl2S2 (CTSCHG) C2H10N6S2Cl2Hg
  7936 Hg(II)Cl3(-) (DOTLIH) (Geo)Cl3Hg
  7937 Hg(II)Cl3(-) (DOTLIH)Cl3Hg
  7938 Hg(II)Cl4(2-) (BEGZIW) (Geo)Cl4Hg
  7939 Hg(II)Cl4(2-) (BEGZIW)Cl4Hg
  7940 [Hg(II)Cl4](=)Cl4Hg
  7941 [Hg(II)Cl4](=) (Geo)Cl4Hg
  7942 Mercury bromide (Geo)BrHg
  7943 Mercury bromideBrHg
  7944 Methylmercuric bromide (Geo)CH3BrHg
  7945 Methylmercuric bromideCH3BrHg


ΔHf: 11.4 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)Cl2S2 (CTSCHG)
 H=11.4 HR=PW91D
 Hg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.34172432 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     3.30529705 +1   61.1155234 +1    0.0000000 +0     1     2     0
  S     2.61318200 +1  102.9005002 +1   92.2934621 +1     1     2     3
  N     2.66945331 +1   99.3244875 +1  149.9334072 +1     4     1     2
  N     2.36965207 +1   64.8362155 +1   82.1400018 +1     5     4     1
  C     1.35828308 +1   35.5773574 +1   -3.1638514 +1     5     4     6
  H     1.03196703 +1   85.8078159 +1 -171.7280618 +1     5     4     7
  H     1.00318342 +1   95.6911527 +1 -161.7229169 +1     6     5     4
 Cl     2.35661300 +1  155.8699155 +1  125.8944847 +1     1     2     4
  S     1.75340542 +1   51.0637755 +1 -165.4007367 +1     3     1     2
  N     1.38075849 +1   98.3484208 +1 -119.9983863 +1     3     1    11
  N     1.34240145 +1  122.6326337 +1 -134.4069172 +1     3     1    12
  N     1.42155801 +1  115.0509253 +1 -114.2060334 +1    12     3     1
  H     1.02914302 +1  118.3445468 +1  144.7932030 +1    12     3    14
  H     1.01176691 +1  121.0800389 +1  114.1308089 +1    13     3     1
  H     2.42905272 +1  102.5215373 +1  -23.2311744 +1     9     6     5
  H     1.67504489 +1   78.0076150 +1   97.0848139 +1    17     9     6
  H     1.02689851 +1  110.4182385 +1   97.1060882 +1    14    12     3
  H     1.01988936 +1  108.0267673 +1  119.7640538 +1    14    12    19
  N     1.01794839 +1   93.3735575 +1  -31.8834850 +1    17     9    18
  H     1.01455661 +1  148.2517666 +1  161.1249995 +1     6     5     9
  H     1.00753789 +1  121.2875611 +1 -171.2131329 +1    13     3    16