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

ti(ii)(h2o)6r   2917 Ti(II)(H2O)6 (Geo)

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    #  Species Formula
  2907 Titanium tetraisopropoxideC12H28O4Ti
  2908 Titanium tetrapropoxideC12H28O4Ti
  2909 Ti(O-s-C4H9)4C16H36O4Ti
  2910 Ti(O-t-butyl)4C16H36O4Ti
  2911 Titanium tetra-n-butoxideC16H36O4Ti
  2912 Ti(O-n-C5H11)4C20H44O4Ti
  2913 Ti(O-neo-C5H11)4C20H44O4Ti
  2914 Ti(Cp)2(O(CO)C6H5)2C24H20O4Ti
  2915 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti
  2916 Ti(II)(H2O)6H12O6Ti
  2917 Ti(II)(H2O)6 (Geo) H12O6Ti
  2918 TiFFTi
  2919 Titanium(I) fluoride (Geo)FTi
  2920 Titanium(I) fluorideFTi
  2921 TiFOOFTi
  2922 Titanium difluorideF2Ti
  2923 TiOF2OF2Ti
  2924 Titanium(IV) oxide difluoride (Geo)OF2Ti
  2925 Titanium(IV) oxide difluorideOF2Ti
  2926 Ti(III)F2(H2O)4 (+) (SIXXAY) (Geo)H8O4F2Ti
  2927 Ti(III)F2(H2O)4(+) (SIXXAY)H8O4F2Ti


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.
  
 UHF CHARGE=2 SHIFT=80 PULAY PM7
Ti(II)(H2O)6
 <Ti-O> <Ti-O'> GR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.16190000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.27170000 +1  122.3966790 +1    0.0000000 +0     1     2     0
  O     2.15945993 +1   76.6458034 +1   60.0791099 +1     1     2     3
  O     2.20709009 +1   69.5760838 +1   79.5774121 +1     1     2     4
  O     2.16382113 +1   76.0239152 +1   79.2981801 +1     1     2     5
  O     2.14079395 +1   75.9423092 +1 -154.5201729 +1     1     6     2
  H     0.99324595 +1  114.1529676 +1   45.0243515 +1     2     1     3
  H     0.97252554 +1  140.9962459 +1  179.6908149 +1     2     1     8
  H     0.98278628 +1  130.2661508 +1  -93.4494857 +1     7     1     4
  H     0.98784619 +1  124.2580017 +1 -179.0564736 +1     7     1    10
  H     0.98051463 +1  129.0001509 +1  -48.5534954 +1     4     1     2
  H     0.98359021 +1  125.6640711 +1 -174.2083902 +1     4     1    12
  H     0.98099619 +1  128.5780253 +1 -117.1315269 +1     6     1     2
  H     0.98349517 +1  126.2632912 +1 -177.0777163 +1     6     1    14
  H     0.97575814 +1  130.3299733 +1  152.9200823 +1     3     1     2
  H     0.98024128 +1  123.7969940 +1 -176.5012801 +1     3     1    16
  H     0.97077673 +1  141.4712653 +1    3.8612451 +1     5     1     2
  H     0.99062186 +1  113.6056270 +1 -179.1940116 +1     5     1    18