Accuracy

ti(iii)(h2o)6   2914 d1 [Ti(III)(H2O)6]3+ 2Tg

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    #  Species Formula
  2904 Ti(Cp)2(4-MeC6H4O)2C24H24O2Ti
  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+ 2Tg H12O6Ti
  2915 Ti(II)(H2O)6H12O6Ti
  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


For electronic state 1,2,TG
ΔHf: 0.0 kcal/mol,     REF: C. K. Joergensen, "Absorption Spectra and Chemical Bonding in Complexes", Pergamon Press, London, 1962.
  
 SHIFT=20 ALLVECS CHARGE=3 OPEN(1,6) MECI SYMMETRY PM7
d1 [Ti(III)(H2O)6]3+ 2Tg
 H=0.0 HR=CKJ62 ROOT=1,2,TG
 
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.12460428 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.12460428 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.12460428 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.12460428 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.12460428 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.12460428 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     1.00186920 +1  129.3965654 +1    0.0000000 +0     2     1     3
  H     1.00186920 +0  129.3965654 +0  180.0000000 +0     2     1     3
  H     1.00186920 +0  129.3965654 +0    0.0000000 +0     7     1     3
  H     1.00186920 +0  129.3965654 +0  180.0000000 +0     7     1     3
  H     1.00186920 +0  129.3965654 +0   90.0000000 +0     4     1     3
  H     1.00186920 +0  129.3965654 +0  -90.0000000 +0     4     1     3
  H     1.00186920 +0  129.3965654 +0   90.0000000 +0     6     1     3
  H     1.00186920 +0  129.3965654 +0  -90.0000000 +0     6     1     3
  H     1.00186920 +0  129.3965654 +0   90.0000000 +0     3     1     2
  H     1.00186920 +0  129.3965654 +0  -90.0000000 +0     3     1     2
  H     1.00186920 +0  129.3965654 +0   90.0000000 +0     5     1     2
  H     1.00186920 +0  129.3965654 +0  -90.0000000 +0     5     1     2
 
   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