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

Ti(IV)Cp2Cl2 (CDCPTI)   2962 Ti(IV)Cp2Cl2

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    #  Species Formula
  2952 Bicyclopentadienyl phenyl titanium chlorideC16H15ClTi
  2953 TiCl(NH2)3 (Geo)H6N3ClTi
  2954 TiClOOClTi
  2955 Ti(III)Cp2ClP (DEWXEI) (Geo)C13H19PClTi
  2956 Ti(IV)S6Cl (CSACTI) (Geo)C6H9S6ClTi
  2957 Ti(IV)S6ClC6H9S6ClTi
  2958 Titanium dichlorideCl2Ti
  2959 Bicyclopentadienyl titanium dichlorideC10H10Cl2Ti
  2960 Bicyclopentadienyl titanium dichloride (Geo)C10H10Cl2Ti
  2961 Ti(IV)Cp2Cl2 (CDCPTI) (Geo)C10H10Cl2Ti
  2962 Ti(IV)Cp2Cl2 C10H10Cl2Ti
  2963 Ti(IV)Cl2Cp2 (BOZPIP) (Geo)C14H18Cl2Ti
  2964 TiCl2(NH2)2 (Geo)H4N2Cl2Ti
  2965 Titanium(IV) oxide dichloride (Geo)OCl2Ti
  2966 Titanium(IV) oxide dichlorideOCl2Ti
  2967 Ti(Cp)2(2-ClC6H4O)2C22H18O2Cl2Ti
  2968 Ti(IV)Cl2O2N2 (CESALT) (Geo)C16H14N2O2Cl2Ti
  2969 Ti(IV)Cl2O2N2C16H14N2O2Cl2Ti
  2970 Titanium trichlorideCl3Ti
  2971 Methyl titanium(IV) trichloride (Geo)CH3Cl3Ti
  2972 TiCpCl3 (CEHPIO) (Geo)C5H5Cl3Ti


ΔHf: -79.3 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)Cp2Cl2
 H=-79.3 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     3.35646961 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.93718724 +1   80.1075800 +1    0.0000000 +0     1     2     0
  C     3.72052072 +1   66.1387035 +1   78.1849168 +1     3     1     2
  C     1.43553162 +1   85.0734316 +1 -112.4433120 +1     3     1     4
  C     1.43362296 +1  107.9428360 +1  114.0977484 +1     5     3     1
  C     1.42904995 +1  108.2293636 +1   -2.3012431 +1     6     5     3
  C     1.42814463 +1  112.4192416 +1  107.7083494 +1     3     1     5
  C     1.42914591 +1   94.5832586 +1    3.1807356 +1     4     3     1
  C     1.43361597 +1  108.2473908 +1  -96.6748216 +1     9     4     3
  C     1.43529354 +1  107.9448027 +1   -2.5271315 +1    10     9     4
  C     1.42814218 +1  108.2211114 +1    2.3008143 +1    11    10     9
 Ti     2.29427147 +1   42.9947501 +1  -44.5523118 +1     2     1     3
  H     1.08501987 +1   82.8985077 +1  125.8739777 +1     3     1     8
  H     1.08210137 +1   92.4047902 +1  125.8945959 +1     4     3     9
  H     1.08421477 +1  125.4359745 +1  168.1623932 +1     5     3     6
  H     1.08487521 +1  125.3408218 +1  170.5421274 +1     6     5     7
  H     1.08195994 +1  125.4660843 +1  166.9979860 +1     7     6     5
  H     1.08195644 +1  125.6164937 +1  101.1290433 +1     8     3     1
  H     1.08494968 +1  125.6994326 +1 -170.4032479 +1     9     4    10
  H     1.08404278 +1  125.4827001 +1 -168.0989171 +1    10     9    11
  H     1.08477867 +1  125.2423300 +1 -170.3102547 +1    11    10    12
  H     1.08206338 +1  125.5642952 +1 -166.9056016 +1    12    11    10