Accuracy

Ti(IV)Cl4O2 (BOMFAK)   2990 Ti(IV)Cl4O2

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    #  Species Formula
  2980 Titanium tetrachloride (Geo)Cl4Ti
  2981 Titanium tetrachlorideCl4Ti
  2982 Titanium(III) tetrachloride 2ECl4Ti
  2983 Ti(IV)Cl4Cp(-) (ICESEO) (Geo)C5H5Cl4Ti
  2984 Ti(IV)Cl4Cp(-)C5H5Cl4Ti
  2985 TiCl4(NH3) (Geo)H3NCl4Ti
  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)Cl4O2 C4H10O2Cl4Ti
  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


ΔHf: -297.1 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.
  
 PM7
Ti(IV)Cl4O2
 H=-297.1 HR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.22131386 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.24709064 +1   98.2588004 +1    0.0000000 +0     1     2     0
  O     2.30129690 +1  163.8040565 +1   72.4547260 +1     1     2     3
  C     1.43016192 +1  121.0639360 +1  166.7957618 +1     4     1     2
  H     1.10362549 +1  104.4906545 +1   56.6168743 +1     5     4     1
  H     1.09861476 +1  110.5842699 +1 -119.8477359 +1     5     4     6
  H     1.09614183 +1  110.0469494 +1 -123.1731654 +1     5     4     7
  C     1.43367874 +1  114.5992405 +1 -139.0914283 +1     4     1     5
  H     1.10947074 +1  108.3218354 +1 -163.0927557 +1     9     4     1
  H     1.10993626 +1  109.5960208 +1 -119.4542603 +1     9     4    10
 Cl     2.22204597 +1  102.7795914 +1 -173.0081895 +1     1     2     4
 Cl     2.25316492 +1   97.4177380 +1  -99.3064302 +1     1     2    12
  C     1.52863356 +1  106.0464795 +1 -122.0540772 +1     9     4    11
  O     1.43399351 +1  105.8440244 +1   57.5874669 +1    14     9     4
  C     1.42971265 +1  112.0069149 +1  171.3732603 +1    15    14     9
  H     1.10371214 +1  104.5747483 +1 -164.5279998 +1    16    15    14
  H     1.09835538 +1  110.6052090 +1 -119.6715643 +1    16    15    17
  H     1.09616633 +1  109.9536455 +1 -123.3565299 +1    16    15    18
  H     1.10925218 +1  110.3630562 +1  117.0015480 +1    14     9    15
  H     1.10970774 +1  112.9579204 +1  123.0936107 +1    14     9    20