Accuracy

ti(ii)(h2o)6   2915 Ti(II)(H2O)6

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    #  Species Formula
  2905 Ti(Cp)2(4-MeOC6H4)2C24H24O2Ti
  2906 Titanium tetraisopropoxideC12H28O4Ti
  2907 Titanium tetrapropoxideC12H28O4Ti
  2908 Ti(O-s-C4H9)4C16H36O4Ti
  2909 Ti(O-t-butyl)4C16H36O4Ti
  2910 Titanium tetra-n-butoxideC16H36O4Ti
  2911 Ti(O-n-C5H11)4C20H44O4Ti
  2912 Ti(O-neo-C5H11)4C20H44O4Ti
  2913 Ti(Cp)2(O(CO)C6H5)2C24H20O4Ti
  2914 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti
  2915 Ti(II)(H2O)6 H12O6Ti
  2916 Ti(II)(H2O)6 (Geo)H12O6Ti
  2917 TiFFTi
  2918 Titanium(I) fluoride (Geo)FTi
  2919 Titanium(I) fluorideFTi
  2920 TiFOOFTi
  2921 Titanium difluorideF2Ti
  2922 TiOF2OF2Ti
  2923 Titanium(IV) oxide difluoride (Geo)OF2Ti
  2924 Titanium(IV) oxide difluorideOF2Ti
  2925 Ti(III)F2(H2O)4 (+) (SIXXAY) (Geo)H8O4F2Ti


ΔHf: 27.7 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.
  
 OPEN(2,6) SYMMETRY CHARGE=2 MECI PM7
Ti(II)(H2O)6
 H=27.7 HR=PW91D
 
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22291479 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.22291479 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.22291479 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.22291479 +0   90.0000000 +0   90.0000000 +0     1     2     4
  O     2.22291479 +0   90.0000000 +0   90.0000000 +0     1     2     5
  O     2.22291479 +0   90.0000000 +0 -180.0000000 +0     1     6     2
  H     0.97560113 +1  127.7367464 +1    0.0000000 +0     2     1     3
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     2     1     8
  H     0.97560113 +0  127.7367464 +0    0.0000000 +0     7     1     3
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     7     1    10
  H     0.97560113 +0  127.7367464 +0    0.0000000 +0     4     1     2
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     4     1    12
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     6     1     2
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     6     1    14
  H     0.97560113 +0  127.7367464 +0   90.0000000 +0     3     1     2
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     3     1    16
  H     0.97560113 +0  127.7367464 +0   90.0000000 +0     5     1     2
  H     0.97560113 +0  127.7367464 +0 -180.0000000 +0     5     1    18
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19