Accuracy

Ti(Cp)2(O(CO)C6H5)2   2913 Ti(Cp)2(O(CO)C6H5)2

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    #  Species Formula
  2903 Ti(Cp)2(3-MeC6H4O)2C24H24O2Ti
  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)2 C24H20O4Ti
  2914 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti
  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


ΔHf: -162.2 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(O(CO)C6H5)2
 H=-162.2 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.39093062 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43733072 +1   73.3795650 +1    0.0000000 +0     2     1     0
  C     1.42326919 +1  108.2823690 +1   62.5144477 +1     3     2     1
  C     1.44815541 +1  107.8084447 +1    1.4483045 +1     4     3     2
  C     1.43450637 +1   72.7357914 +1  115.2773340 +1     2     1     3
  C     2.40443840 +1  151.1350869 +1   28.7923365 +1     1     2     3
  C     1.43409148 +1   72.1562734 +1  154.8443633 +1     7     1     2
  C     1.43562859 +1  107.8430348 +1   64.7886148 +1     8     7     1
  C     1.42708982 +1  108.1563847 +1   -2.0270027 +1     9     8     7
  C     1.42697507 +1   71.3717917 +1  117.1760947 +1     7     1     8
  C     3.64782997 +1  106.6017320 +1 -137.6850757 +1     3     2     4
  C     4.11730886 +1   89.9003947 +1  129.9297347 +1     1     2     7
  C     1.39601887 +1  120.4583354 +1  -75.3782865 +1    12     3     2
  C     1.39268916 +1  119.6063420 +1  -94.8694526 +1    14    12     3
  C     1.39461815 +1  119.9385761 +1   -0.4789173 +1    15    14    12
  C     1.39415891 +1  120.2446548 +1   -0.2421646 +1    16    15    14
  C     1.39378835 +1  120.0349498 +1    0.4511834 +1    17    16    15
  C     1.39902214 +1  153.9453993 +1  112.1632846 +1    13     1     2
  C     1.39092466 +1  119.7359248 +1  151.0301635 +1    19    13     1
  C     1.39610881 +1  119.9119896 +1    0.2226073 +1    20    19    13
  C     1.39250264 +1  120.1984852 +1    0.1161045 +1    21    20    19
  C     1.39504770 +1  120.1516692 +1   -0.1719228 +1    22    21    20
  H     1.08128451 +1  129.5900271 +1  122.2044527 +1     2     1     6
  H     1.08135758 +1  125.1866539 +1  -50.7521992 +1     3     2    12
  H     1.07943663 +1  125.8419001 +1  166.5857936 +1     4     3     5
  H     1.08033842 +1  124.9687861 +1  166.1353706 +1     5     4     3
  H     1.08628886 +1  125.5303728 +1  124.4991761 +1     6     2     1
  H     1.08118720 +1  129.4642823 +1  121.7016737 +1     7     1    11
  H     1.08215487 +1  125.5632617 +1  168.6969333 +1     8     7     9
  H     1.08261087 +1  125.4143394 +1  171.3511050 +1     9     8    10
  H     1.08066580 +1  125.6407074 +1  167.5021304 +1    10     9     8
  H     1.07944136 +1  125.7894724 +1  129.0874641 +1    11     7     1
  H     1.09245734 +1  119.8217297 +1 -179.7962815 +1    14    12    15
  H     1.08838824 +1  120.0279779 +1 -179.7754568 +1    15    14    16
  H     1.08908241 +1  119.8434387 +1 -179.8346068 +1    16    15    17
  H     1.08806390 +1  120.0453269 +1  179.9596696 +1    17    16    18
  H     1.08988992 +1  119.9192208 +1 -179.5391378 +1    18    17    16
  H     1.09233481 +1  119.7135997 +1  179.7566880 +1    19    13    20
  H     1.08735421 +1  120.0776180 +1  179.8709871 +1    20    19    21
  H     1.08874740 +1  119.8215636 +1  179.8650541 +1    21    20    22
  H     1.08915178 +1  120.4214379 +1  179.9410242 +1    22    21    23
  H     1.09683390 +1  119.4439151 +1  179.6778931 +1    23    22    21
  C     1.48537440 +1   72.1219388 +1  112.1467331 +1    12     3    14
  O     1.20938659 +1  124.6070788 +1 -148.8187848 +1    44    12     3
  C     1.47796841 +1   41.0693148 +1  -40.7298908 +1    13     1    19
  O     1.21048568 +1  125.5663734 +1 -179.7853562 +1    46    13     1
  O     1.32133745 +1  115.4161760 +1 -178.4126982 +1    46    13    47
  O     1.31276937 +1  114.5687817 +1  179.0105223 +1    44    12    45