Accuracy

hg(ii)ni2 (eworen)   7976 Hg(II)NI2 (EWOREN)

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    #  Species Formula
  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
  7973 Hg(II)Cl4(2-) (DEYMUP) (Geo)Cl6Hg2
  7974 Hg(II)Cl4(2-) (DEYMUP)Cl6Hg2
  7975 Hg(II)NI2 (EWOREN) (Geo)C4H4N2I4Hg2
  7976 Hg(II)NI2 (EWOREN) C4H4N2I4Hg2
  7977 Hg(II)CCl (BIYFIY) (Geo)HC2OCl3Hg3
  7978 Hg(II)CCl (BIYFIY)HC2OCl3Hg3
  7979 Hg(II)CBr (BIYFOE) (Geo)HC2OBr3Hg3
  7980 Hg(II)CBr (BIYFOE)HC2OBr3Hg3
  7981 Thallium (+++)Tl
  7982 Thallium, dicationTl
  7983 Thallium, cationTl
  7984 Thallium, atomTl
  7985 Tl(III)C2(+) (DMTLAZ) (Geo)C2H6Tl
  7986 Tl(III)C2(+) (DMTLAZ)C2H6Tl


ΔHf: 27.2 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)NI2 (EWOREN)
 H=27.2 HR=PW91D
 Hg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.55988718 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.55958319 +1  141.4159990 +1    0.0000000 +0     1     2     0
  N     2.39782771 +1  109.2685334 +1  179.9286188 +1     1     2     3
  C     1.34988756 +1  121.3220155 +1    0.1575412 +1     4     1     2
  H     1.10296330 +1  118.5281671 +1   -0.2210519 +1     5     4     1
  C     1.34988572 +1  121.2237203 +1  179.7927039 +1     4     1     5
  H     1.10297388 +1  118.5000860 +1    0.2320898 +1     7     4     1
  C     1.40924631 +1  121.2755107 +1 -179.9664258 +1     5     4     6
  N     1.35003197 +1  121.2576853 +1   -0.0131625 +1     9     5     4
 Hg     2.39696433 +1  121.2290963 +1 -179.9705786 +1    10     9     5
  I     2.55953574 +1  109.4457847 +1  179.6566270 +1    11    10     9
  I     2.55958866 +1  109.3328106 +1  179.9864008 +1    11    10    12
  C     1.34984078 +1  117.4771632 +1  179.9962305 +1    10     9    11
  H     1.10297695 +1  118.5138130 +1 -179.9969445 +1    14    10     9
  H     1.10295020 +1  120.2805606 +1  179.9976770 +1     9     5    10