PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

asc3i (zodjor)   6079 AsC3I (ZODJOR)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  6069 Zinc diiodideZnI2
  6070 Zinc diiodide (Geo)ZnI2
  6071 Zn(II)N2I2 (ZNPYDI) (Geo)C10H10N2ZnI2
  6072 Zn(II)N2I2 (ZNPYDI)C10H10N2ZnI2
  6073 Zn(II)O2I2 (ACAQAW) (Geo)C2H8N4O2ZnI2
  6074 Zn(II)O2I2 (ACAQAW)C2H8N4O2ZnI2
  6075 Germanium diiodideGeI2
  6076 As(III)CI2 (DIMARS) (Geo)CH3AsI2
  6077 As(III)CI2 (DIMARS)CH3AsI2
  6078 AsC3I (ZODJOR) (Geo)C3H9AsI2
  6079 AsC3I (ZODJOR) C3H9AsI2
  6080 Di-iodo-trimethyl-arsenic (Geo)C3H9AsI2
  6081 Rubidium iodide, dimer (Geo)Rb2I2
  6082 Rubidium iodide, dimerRb2I2
  6083 Strontium diiodide (Geo)SrI2
  6084 Strontium diiodideSrI2
  6085 Sr(II)N5I2 (TANQUU) (Geo)C10H15N5SrI2
  6086 Sr(II)N5I2 (TANQUU)C10H15N5SrI2
  6087 Sr(II)N2O2I2 (TAQPUW) (Geo)C9H28N2O3SrI2
  6088 Sr(II)N2O2I2 (TAQPUW)C9H28N2O3SrI2
  6089 cis-Sr(II)(H2O)4.I2H8O4SrI2


ΔHf: -1.5 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
AsC3I (ZODJOR)
 H=-1.5 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     4.16327876 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.97867751 +1  114.3158371 +1    0.0000000 +0     2     1     0
  H     1.10075357 +1  110.6911188 +1  -59.7005568 +1     3     2     1
  H     1.09722908 +1  114.6153393 +1 -120.7243061 +1     3     2     4
  H     1.10081779 +1  110.6689943 +1 -120.7146707 +1     3     2     5
  C     1.97865316 +1  118.0934895 +1  118.8667777 +1     2     1     3
  H     1.10087612 +1  110.6436147 +1  -58.4091893 +1     7     2     1
  H     1.10076477 +1  110.6552982 +1  118.5078566 +1     7     2     8
  H     1.09717300 +1  114.6703870 +1  120.8257723 +1     7     2     9
  C     1.97854311 +1  118.0250894 +1  122.2906133 +1     2     1     7
  H     1.10085685 +1  110.6573993 +1   58.1303414 +1    11     2     1
  H     1.10077424 +1  110.6535128 +1 -118.5083360 +1    11     2    12
  H     1.09719592 +1  114.6695667 +1 -120.8180927 +1    11     2    13
  I     2.63106853 +1  159.8091178 +1  179.8588097 +1     1     3     2