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

Ti(Cp)2(4-CF3C6H4)2   2939 Ti(Cp)2(4-CF3C6H4)2

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    #  Species Formula
  2929 TiF4 (Geo)F4Ti
  2930 Titanium tetrafluorideF4Ti
  2931 Titanium tetrafluoride anionF4Ti
  2932 Titanium(III) tetrafluoride 2EF4Ti
  2933 Titanium pentafluoride anionF5Ti
  2934 Ti(IV)F6(2-) (KOYXOL) (Geo)F6Ti
  2935 Ti(IV)F6(2-)F6Ti
  2936 Titanium(IV) hexafluoride (Geo)F6Ti
  2937 d1 [Ti(III)F6]3- 2T2gF6Ti
  2938 d2 [Ti(II)F6]4- 3T1gF6Ti
  2939 Ti(Cp)2(4-CF3C6H4)2 C24H18F6Ti
  2940 Bicyclopentadienyl titanium di(trifluoroacetate)C14H10O4F6Ti
  2941 ((Me)3SiCH2)4TiC16H44Si4Ti
  2942 Ti(IV)N4 (VIRLAJ) (Geo)C16H44N4Si4Ti
  2943 Bicyclopentadienyl dithioethyl titaniumC14H20S2Ti
  2944 Bicyclopentadienyl dithiopropyl titaniumC16H24S2Ti
  2945 Ti(Cp)2(SC6H5)2C22H20S2Ti
  2946 TiClClTi
  2947 Titanium(I) chloride (Geo)ClTi
  2948 Titanium(I) chlorideClTi
  2949 Bicyclopentadienyl methyl titanium chlorideC11H13ClTi


ΔHf: -246.9 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(4-CF3C6H4)2
 H=-246.9 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.40565138 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.42932195 +1   72.8310716 +1    0.0000000 +0     2     1     0
  C     1.43279752 +1  108.3361481 +1   61.9099794 +1     3     2     1
  C     1.44625283 +1  107.6981363 +1    1.6438755 +1     4     3     2
  C     1.43750367 +1   72.0444570 +1  116.1039022 +1     2     1     3
  C     2.39325935 +1  150.7753902 +1   24.1207413 +1     1     2     3
  C     1.43696670 +1   73.0919578 +1  149.2205167 +1     7     1     2
  C     1.42951393 +1  108.0224776 +1   64.3535702 +1     8     7     1
  C     1.43277072 +1  108.3115560 +1   -1.9365988 +1     9     8     7
  C     1.44634682 +1  107.7036181 +1    1.5382610 +1    10     9     8
  C     2.14454806 +1   89.0018278 +1   42.0972118 +1     1     2     7
  C     2.14478788 +1   81.3188856 +1  111.3003705 +1     1     2    12
  C     1.39937420 +1  127.9467352 +1  -78.6446816 +1    12     1     2
  C     1.39113606 +1  120.6754442 +1  177.1218665 +1    14    12     1
  C     1.39672522 +1  119.8534949 +1    0.4620306 +1    15    14    12
  C     1.39221753 +1  120.0911895 +1    1.6975769 +1    16    15    14
  C     1.39555531 +1  119.7452179 +1   -1.0198800 +1    17    16    15
  C     1.39949517 +1  127.8977115 +1  115.7079241 +1    13     1     2
  C     1.39105149 +1  120.6867517 +1  176.6591605 +1    19    13     1
  C     1.39686350 +1  119.8361290 +1    0.5163905 +1    20    19    13
  C     1.39219408 +1  120.0983914 +1    1.8456206 +1    21    20    19
  C     1.39553093 +1  119.7413518 +1   -1.2272824 +1    22    21    20
  H     1.08335461 +1  131.2132818 +1  121.3799147 +1     2     1     6
  H     1.08424814 +1  125.0195856 +1  169.1254749 +1     3     2     4
  H     1.08178696 +1  125.2733932 +1  164.7703245 +1     4     3     5
  H     1.08188887 +1  125.1340505 +1  164.9425342 +1     5     4     3
  H     1.08500433 +1  125.1831352 +1  128.8821346 +1     6     2     1
  H     1.08489210 +1  131.0885689 +1 -122.3006818 +1     7     1     8
  H     1.08338296 +1  125.1493719 +1  167.3982455 +1     8     7     9
  H     1.08425901 +1  125.0228902 +1  169.0438088 +1     9     8    10
  H     1.08174590 +1  125.2901520 +1  164.8554315 +1    10     9    11
  H     1.08193857 +1  125.1130580 +1  164.8919611 +1    11    10     9
  H     1.09039182 +1  120.9066467 +1  179.3676447 +1    14    12    15
  H     1.09144491 +1  119.5639068 +1  179.9960159 +1    15    14    16
  C     1.49605872 +1  118.3296744 +1  179.1769409 +1    16    15    17
  H     1.09168855 +1  121.4072667 +1  179.4143535 +1    17    16    18
  H     1.09617740 +1  117.0439689 +1  176.5151173 +1    18    17    16
  H     1.09043573 +1  120.8704498 +1  179.4390425 +1    19    13    20
  H     1.09139650 +1  119.5813760 +1  179.9744918 +1    20    19    21
  C     1.49601996 +1  118.3366231 +1  179.1729087 +1    21    20    22
  H     1.09172533 +1  121.3990682 +1  179.4769275 +1    22    21    23
  H     1.09620722 +1  117.0685112 +1  176.5943941 +1    23    22    21
  F     1.33513878 +1  113.7576004 +1   55.9851589 +1    41    21    20
  F     1.33277063 +1  115.9291912 +1  120.4084008 +1    41    21    44
  F     1.33518561 +1  113.7106786 +1  120.5413601 +1    41    21    45
  F     1.33514652 +1  113.7449678 +1   57.6849427 +1    36    16    15
  F     1.33273474 +1  115.9417229 +1  120.4285553 +1    36    16    47
  F     1.33517279 +1  113.7105970 +1  120.5066809 +1    36    16    48