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

as(v)ic2as(plus) (farrar)   5952 As(V)IC2As(+) (FARRAR)

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    #  Species Formula
  5942 Gallium iodide (Geo)GaI
  5943 Gallium iodideGaI
  5944 GaH3-HI, complex (Geo)H4GaI
  5945 Iodogermane (Geo)H3GeI
  5946 IodogermaneH3GeI
  5947 GeO2I (IACGER) (Geo)C5H7O2GeI
  5948 GeO2I (IACGER)C5H7O2GeI
  5949 GeC2S2I (KADKUV) (Geo)C5H12NS2GeI
  5950 GeC2S2I (KADKUV)C5H12NS2GeI
  5951 As(V)IC2As(+) (FARRAR) (Geo)C4H12As2I
  5952 As(V)IC2As(+) (FARRAR) C4H12As2I
  5953 Iodine bromide (Geo)BrI
  5954 Iodine bromideBrI
  5955 1-Bromo-4-iodobutadieneC4H4BrI
  5956 1-Bromo-4-iodobutadiene (Geo)C4H4BrI
  5957 Titanium PH2 SH Br I (Geo)H3PSTiBrI
  5958 Titanium C Cl Br I (Geo)CH3ClTiBrI
  5959 V(V)(CH3)BrClFI (Geo)CH3FClVBrI
  5960 Rubidium iodide (Geo)RbI
  5961 Rubidium iodideRbI
  5962 Strontium iodideSrI


ΔHf: 153.8 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.
  
 CHARGE=1 PM7
As(V)IC2As(+) (FARRAR)
 H=153.8 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.38776929 +1    0.0000000 +0    0.0000000 +0     1     0     0
 As     2.56897121 +1  115.4454086 +1    0.0000000 +0     2     1     0
  C     1.91441246 +1  106.8642654 +1  122.8783555 +1     2     1     3
  C     1.91465826 +1  106.8306543 +1  114.1847074 +1     2     1     4
  C     1.93949299 +1  102.1895674 +1  -54.5018678 +1     3     2     1
  C     1.93944601 +1  102.2221315 +1  107.2595622 +1     3     2     6
  H     1.11408040 +1  112.3999537 +1  175.2794400 +1     4     2     1
  H     1.11225690 +1  114.7089040 +1 -118.8988611 +1     4     2     8
  H     1.11110600 +1  114.4330889 +1 -121.1338323 +1     4     2     9
  H     1.11397726 +1  112.4242678 +1 -176.2145296 +1     5     2     1
  H     1.11225367 +1  114.6634675 +1  118.9255270 +1     5     2    11
  H     1.11103646 +1  114.4466058 +1  121.1049107 +1     5     2    12
  H     1.11671142 +1  109.2144660 +1  177.3698543 +1     6     3     2
  H     1.10754165 +1  113.4468760 +1  116.5547328 +1     6     3    14
  H     1.10362245 +1  118.0924032 +1  124.8400030 +1     6     3    15
  H     1.11668236 +1  109.2425821 +1 -176.9311521 +1     7     3     2
  H     1.10763293 +1  113.3890771 +1 -116.5613147 +1     7     3    17
  H     1.10360151 +1  118.1252970 +1 -124.8247657 +1     7     3    18