Accuracy

Ti(II)I4(Ar) (TEFCEM) r   6248 Ti(II)I4(Ar) (TEFCEM) (Geo)

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    #  Species Formula
  6238 Zirconium hexaiodide, dianion (Geo)ZrI6
  6239 Niobium(V) hexaiodide, anion (Geo)NbI6
  6240 Niobium(V) hexaiodideNbI6
  6241 Indium triiodide, dimerIn2I6
  6242 Indium triiodide, dimer (Geo)In2I6
  6243 SbI6(-)SbI6
  6244 SbI6(-) (Geo)SbI6
  6245 Te(IV)I6(2-) (CEMFEF10) (Geo)TeI6
  6246 Te(IV)I6(2-) (CEMFEF10)TeI6
  6247 Ti(IV)I4Cp (JOHJOF) (Geo)C6H6Al2TiI8
  6248 Ti(II)I4(Ar) (TEFCEM) (Geo) C9H12Al2TiI8
  6249 Te(IV)I6(2-) (IZOWAV) (Geo)Te2I10
  6250 Te(IV)I6(2-) (IZOWAV)Te2I10
  6251 Xenon, cationXe
  6252 Xenon, atomXe
  6253 Xenon Lithium, cation (Geo)LiXe
  6254 Xenon tetroxideO4Xe
  6255 Xenon tetroxide (Geo)O4Xe
  6256 Xenon fluoride, anion (Geo)FXe
  6257 Xenon tetrafluoride (Geo)F4Xe
  6258 Xenon tetrafluorideF4Xe


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF PM7
Ti(II)I4(Ar) (TEFCEM)
 <Ti-I> <Ti-C><C-Ti-I> <Ti-Al><Al-Ti-I> GR=CCDC
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ti     3.02162300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.49596900 +1  132.1343430 +1    0.0000000 +0     2     1     0
 Al     2.54741200 +1   89.4797530 +1  -50.1195448 +1     1     2     3
  I     2.46932459 +1  110.5768930 +1 -135.7132110 +1     4     1     2
  I     2.49256611 +1  111.5857667 +1 -136.2108571 +1     4     1     5
  I     5.72880254 +1   87.3954887 +1  161.9988330 +1     2     1     3
  I     4.50419528 +1   65.9419244 +1  141.8512783 +1     7     2     1
 Al     2.46624098 +1   23.5974678 +1   -0.8432033 +1     8     7     2
  C     1.42878140 +1   70.3524464 +1  -22.2143330 +1     3     2     1
  C     1.41606452 +1  120.6308648 +1  -61.7537723 +1    10     3     2
  C     1.41532848 +1  119.2554271 +1    8.0746937 +1    11    10     3
  C     1.42661839 +1  120.2651504 +1   -6.8939617 +1    12    11    10
  C     1.40763772 +1   74.0914997 +1 -129.6980125 +1     3     2    10
  C     1.49029800 +1  134.5677547 +1 -117.0847277 +1     3     2    14
  C     1.48930880 +1  120.8241424 +1 -174.2530845 +1    11    10    12
  C     1.49132135 +1  119.9491654 +1 -164.8921595 +1    13    12    11
  H     1.10146570 +1  118.6613703 +1 -167.1032548 +1    10     3    11
  H     1.10104952 +1  119.6528060 +1 -168.5295665 +1    12    11    13
  H     1.10043264 +1  119.5874974 +1 -131.2707978 +1    14     3     2
  H     1.10412101 +1  110.4845148 +1  171.1678673 +1    15     3     2
  H     1.10200844 +1  113.1032777 +1  119.4056719 +1    15     3    21
  H     1.10227291 +1  112.6678857 +1  121.0640278 +1    15     3    22
  H     1.10558340 +1  110.0791949 +1   91.0202873 +1    16    11    10
  H     1.10175157 +1  113.0927198 +1  119.3294175 +1    16    11    24
  H     1.10112865 +1  113.4454126 +1  121.7696167 +1    16    11    25
  H     1.10483481 +1  110.1491573 +1   82.3321419 +1    17    13    12
  H     1.10038937 +1  113.5932709 +1 -119.2444699 +1    17    13    27
  H     1.10121420 +1  112.7986400 +1 -121.8660448 +1    17    13    28
  I     2.64279528 +1   96.7857359 +1 -110.6012501 +1     4     1     6
  I     2.66981604 +1  106.3718741 +1  131.0017845 +1     9     8     7
  I     2.65979968 +1  106.5414274 +1   96.8201761 +1     9     8    31