Accuracy

Ti(II)(C6H6)Cl4 (BELYIA01) r   2996 Ti(II)(C6H6)Cl4 (BELYIA01) (Geo)

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    #  Species Formula
  2986 TiCl4(NH3)2 trans (Geo)H6N2Cl4Ti
  2987 Ti(IV)Cl4N2 (DIFWAQ) (Geo)C4H6N2Cl4Ti
  2988 Ti(IV)Cl4N2 (GAMGAC) (Geo)C10H10N2Cl4Ti
  2989 Ti(IV)Cl4O2 (BOMFAK) (Geo)C4H10O2Cl4Ti
  2990 Ti(IV)Cl4O2C4H10O2Cl4Ti
  2991 Ti(IV)Cl4S(=) (GERHAM) (Geo)SCl4Ti
  2992 Ti(IV)Cl6(2-) (BARMAJ) (Geo)Cl6Ti
  2993 Ti(IV)Cl6(2-)Cl6Ti
  2994 Ti(III)Cl6 2T2gCl6Ti
  2995 Bicyclopentadienyl titanium di(trichloroacetate)C14H10O4Cl6Ti
  2996 Ti(II)(C6H6)Cl4 (BELYIA01) (Geo) C6H6Al2Cl8Ti
  2997 Titanium, dimer (Geo)Ti2
  2998 Ti(IV)2OCl4Cp2 (CYTIDC) (Geo)C10H10OCl4Ti2
  2999 Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5O) (Geo)C8H20O4Cl4Ti2
  3000 Ti(IV)2O6Cl6 (YARSOZ) r (Geo)C10H20O6Cl6Ti2
  3001 Ti(III)2Cl6(PMe3)3 (LETMIG) (Geo)C12H36P4Cl6Ti2
  3002 Ti(IV)2Cl9(MeCN)2 (MALYAZ) r (Geo)C4H6N2Cl8Ti2
  3003 Ti(IV)2Cl9(MeCN)2C4H6N2Cl8Ti2
  3004 Ti(IV)2Cl8O2 (GEXSAD) (Geo)C8H16O2Cl8Ti2
  3005 Ti(IV)2Cl8O2 (CLNMTI) (Geo)C2H6N2O4Cl8Ti2
  3006 Ti(IV)2Cl8O2C2H6N2O4Cl8Ti2


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF TRIPLET PM7
Ti(II)(C6H6)Cl4 (BELYIA01)
 <Ti-Al> GR=CCDC
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Al     3.43386900 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.18719791 +1   48.4419523 +1    0.0000000 +0     2     1     0
  C     2.43411711 +1  141.9410668 +1  128.6635672 +1     1     2     3
 Cl     2.00989129 +1  137.1223302 +1   78.9316869 +1     2     1     3
 Cl     2.56040164 +1  115.2252474 +1 -163.7384625 +1     1     2     4
 Cl     2.56127565 +1  115.6334997 +1  -88.3243373 +1     1     2     6
 Cl     3.36338216 +1   90.7351487 +1 -163.9059624 +1     6     1     2
 Cl     3.49757967 +1  112.7174082 +1  102.7264941 +1     7     1     2
 Al     2.01112922 +1   35.1408784 +1   51.2613022 +1     9     7     1
  C     1.41423028 +1   73.1058424 +1 -112.3033670 +1     4     1     2
  C     1.41840333 +1  119.9692415 +1   56.9975352 +1    11     4     1
  C     1.41836189 +1  119.9900880 +1    2.3233141 +1    12    11     4
  C     1.41449097 +1  119.9979649 +1   -2.3422997 +1    13    12    11
  C     1.41855218 +1   72.1421784 +1  130.3044655 +1     4     1    11
  H     1.10486341 +1  132.2233362 +1  114.3161990 +1     4     1    15
  H     1.10485055 +1  119.9333841 +1  173.6040250 +1    11     4    12
  H     1.10258822 +1  119.7733579 +1  172.1176763 +1    12    11    13
  H     1.10490385 +1  119.7761728 +1  173.6031905 +1    13    12    14
  H     1.10482623 +1  119.9335349 +1  173.6836998 +1    14    13    12
  H     1.10261086 +1  119.7585750 +1  128.1251709 +1    15     4     1
 Cl     2.05783948 +1   99.4051941 +1  179.8647136 +1     2     1     5
 Cl     2.18718301 +1   48.4084187 +1 -101.2852748 +1     2     1    22