Accuracy

Ti(Cp)2(3-MeC6H4O)2   2903 Ti(Cp)2(3-MeC6H4O)2

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    #  Species Formula
  2893 Ti(NH2)4 (Geo)H8N4Ti
  2894 Ti(NHMe)4 (Geo)C4H16N4Ti
  2895 Titanium tetra(diethylamine)C16H40N4Ti
  2896 Ti(II)(NH3)6H18N6Ti
  2897 Ti(II)(NH3)6 (Geo)H18N6Ti
  2898 Ti(III)(CN)6 2T2gC6N6Ti
  2899 Titanium monoxideOTi
  2900 Titanium dioxideO2Ti
  2901 Ti(Cp)2(OC6H5)2C22H20O2Ti
  2902 Ti(Cp)2(2-MeC6H4O)2C24H24O2Ti
  2903 Ti(Cp)2(3-MeC6H4O)2 C24H24O2Ti
  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


ΔHf: -72.8 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(3-MeC6H4O)2
 H=-72.8 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.39686975 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43533479 +1   73.0491023 +1    0.0000000 +0     2     1     0
  C     1.42539769 +1  108.2129465 +1   62.8950712 +1     3     2     1
  C     1.44579590 +1  107.8559900 +1    1.3923183 +1     4     3     2
  C     1.43471404 +1   72.9825972 +1  115.3368205 +1     2     1     3
  C     2.40854856 +1  149.7607753 +1   22.7188757 +1     1     2     3
  C     1.43480700 +1   72.1823171 +1  155.7652952 +1     7     1     2
  C     1.43519674 +1  107.8372287 +1   65.2053023 +1     8     7     1
  C     1.42557254 +1  108.2072226 +1   -2.3437787 +1     9     8     7
  C     1.42573570 +1   71.4952657 +1  116.9912586 +1     7     1     8
  C     3.14615447 +1   84.7056297 +1   51.8792668 +1     1     2     7
  C     3.14603180 +1   86.2194227 +1   98.3842628 +1     1     2    12
  C     1.40320943 +1  118.6664915 +1  -91.9452738 +1    12     1     2
  C     1.39288247 +1  118.4081822 +1  179.8305546 +1    14    12     1
  C     1.39909582 +1  120.2747150 +1    0.0079763 +1    15    14    12
  C     1.39383779 +1  120.2669958 +1    0.0399815 +1    16    15    14
  C     1.38975143 +1  120.8466178 +1    0.0000193 +1    17    16    15
  C     1.40311678 +1  118.7375268 +1   95.6569268 +1    13     1     2
  C     1.39298381 +1  118.4259377 +1 -179.9663899 +1    19    13     1
  C     1.39901579 +1  120.2650122 +1    0.1310459 +1    20    19    13
  C     1.39400088 +1  120.2654810 +1   -0.0697388 +1    21    20    19
  C     1.38967653 +1  120.8513298 +1   -0.0192148 +1    22    21    20
  H     1.08118043 +1  129.1635043 +1  122.3332401 +1     2     1     6
  H     1.08149229 +1  125.2078830 +1  171.7342603 +1     3     2     4
  H     1.07948867 +1  125.7207143 +1  166.5141827 +1     4     3     5
  H     1.07943842 +1  124.9710676 +1  166.6822117 +1     5     4     3
  H     1.08173527 +1  125.2563838 +1  125.3638538 +1     6     2     1
  H     1.08157153 +1  128.8138391 +1  121.7011155 +1     7     1    11
  H     1.08108691 +1  125.5239478 +1  168.2672780 +1     8     7     9
  H     1.08154726 +1  125.2254947 +1  171.7412732 +1     9     8    10
  H     1.07951947 +1  125.7315076 +1  168.0006095 +1    10     9     8
  H     1.07949601 +1  125.6873894 +1  128.7676477 +1    11     7     1
  H     1.08336118 +1  120.1737007 +1  179.9772553 +1    14    12    15
  C     1.49215627 +1  120.2374279 +1 -179.9637841 +1    15    14    16
  H     1.08484761 +1  119.8376707 +1  179.9886215 +1    16    15    17
  H     1.08951999 +1  119.5848839 +1  179.9788900 +1    17    16    18
  H     1.08450287 +1  121.6597613 +1  179.9320454 +1    18    17    16
  H     1.08339240 +1  120.1620364 +1 -179.9467751 +1    19    13    20
  C     1.49216828 +1  120.1576183 +1  179.5497092 +1    20    19    21
  H     1.08483342 +1  119.8638472 +1  179.9842082 +1    21    20    22
  H     1.08953495 +1  119.5724919 +1 -179.9520245 +1    22    21    23
  H     1.08452535 +1  121.6514748 +1 -179.9632374 +1    23    22    21
  O     1.31233499 +1  118.8420423 +1    0.1575388 +1    12    14     1
  O     1.31231736 +1  118.8423509 +1   -0.1050864 +1    13    19     1
  H     1.10000994 +1  111.1434471 +1  119.4521837 +1    35    15    14
  H     1.09988337 +1  111.2036655 +1  119.2789979 +1    35    15    46
  H     1.09784023 +1  112.8332921 +1  120.3774165 +1    35    15    47
  H     1.10052601 +1  110.8100553 +1 -108.2766267 +1    40    20    19
  H     1.09925692 +1  111.6311214 +1 -119.3392063 +1    40    20    49
  H     1.09795003 +1  112.7455638 +1 -120.5797761 +1    40    20    50