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

Ti(Cp)2(4-MeC6H4O)2   2905 Ti(Cp)2(4-MeC6H4O)2

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2895 Ti(NHMe)4 (Geo)C4H16N4Ti
  2896 Titanium tetra(diethylamine)C16H40N4Ti
  2897 Ti(II)(NH3)6H18N6Ti
  2898 Ti(II)(NH3)6 (Geo)H18N6Ti
  2899 Ti(III)(CN)6 2T2gC6N6Ti
  2900 Titanium monoxideOTi
  2901 Titanium dioxideO2Ti
  2902 Ti(Cp)2(OC6H5)2C22H20O2Ti
  2903 Ti(Cp)2(2-MeC6H4O)2C24H24O2Ti
  2904 Ti(Cp)2(3-MeC6H4O)2C24H24O2Ti
  2905 Ti(Cp)2(4-MeC6H4O)2 C24H24O2Ti
  2906 Ti(Cp)2(4-MeOC6H4)2C24H24O2Ti
  2907 Titanium tetraisopropoxideC12H28O4Ti
  2908 Titanium tetrapropoxideC12H28O4Ti
  2909 Ti(O-s-C4H9)4C16H36O4Ti
  2910 Ti(O-t-butyl)4C16H36O4Ti
  2911 Titanium tetra-n-butoxideC16H36O4Ti
  2912 Ti(O-n-C5H11)4C20H44O4Ti
  2913 Ti(O-neo-C5H11)4C20H44O4Ti
  2914 Ti(Cp)2(O(CO)C6H5)2C24H20O4Ti
  2915 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti


ΔHf: -82.4 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(4-MeC6H4O)2
 H=-82.4 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.39788201 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43529316 +1   73.0334037 +1    0.0000000 +0     2     1     0
  C     1.42525282 +1  108.2100256 +1   62.9824652 +1     3     2     1
  C     1.44570013 +1  107.8606821 +1    1.3113093 +1     4     3     2
  C     1.43459143 +1   73.0135004 +1  115.3310833 +1     2     1     3
  C     2.40852451 +1  149.4437146 +1   22.4931179 +1     1     2     3
  C     1.43478653 +1   72.2499861 +1  155.9383107 +1     7     1     2
  C     1.43500157 +1  107.8308479 +1   65.2214137 +1     8     7     1
  C     1.42546883 +1  108.2220912 +1   -2.3148997 +1     9     8     7
  C     1.42558508 +1   71.5352846 +1  116.9343812 +1     7     1     8
  C     3.14518255 +1   84.7035794 +1   52.3888748 +1     1     2     7
  C     3.14513802 +1   86.5747207 +1   98.3919659 +1     1     2    12
  C     1.40279082 +1  118.8692531 +1  -90.5256959 +1    12     1     2
  C     1.38998642 +1  118.4064922 +1 -179.9884248 +1    14    12     1
  C     1.39738628 +1  120.7514341 +1    0.0214455 +1    15    14    12
  C     1.39836952 +1  119.8499744 +1   -0.0730135 +1    16    15    14
  C     1.38893197 +1  120.7327691 +1    0.0943223 +1    17    16    15
  C     1.40218555 +1  119.0597745 +1   95.9996347 +1    13     1     2
  C     1.39063041 +1  118.4575866 +1  179.6374681 +1    19    13     1
  C     1.39669642 +1  120.7297562 +1    0.0968027 +1    20    19    13
  C     1.39912009 +1  119.8465488 +1    0.1209963 +1    21    20    19
  C     1.38831530 +1  120.7315554 +1   -0.1860687 +1    22    21    20
  H     1.08100982 +1  129.1183589 +1  122.3581639 +1     2     1     6
  H     1.08133827 +1  125.1747117 +1  171.6227612 +1     3     2     4
  H     1.07950346 +1  125.7479279 +1  166.6611087 +1     4     3     5
  H     1.07939435 +1  124.9742118 +1  166.8522386 +1     5     4     3
  H     1.08160705 +1  125.2500624 +1  125.3122596 +1     6     2     1
  H     1.08150041 +1  128.7441172 +1  121.7335236 +1     7     1    11
  H     1.08091377 +1  125.5307194 +1  168.3556564 +1     8     7     9
  H     1.08146250 +1  125.2269985 +1  171.7873182 +1     9     8    10
  H     1.07947467 +1  125.7437812 +1  168.0801093 +1    10     9     8
  H     1.07948683 +1  125.7041032 +1  128.6765094 +1    11     7     1
  H     1.08434263 +1  120.3662658 +1  179.9491193 +1    14    12    15
  H     1.08854720 +1  119.5133819 +1 -179.9695250 +1    15    14    16
  C     1.49148888 +1  119.9628409 +1 -179.3116332 +1    16    15    17
  H     1.08858850 +1  119.7344065 +1 -179.9978293 +1    17    16    18
  H     1.08564091 +1  121.4443778 +1  179.8598633 +1    18    17    16
  H     1.08443026 +1  120.3561834 +1 -179.8679843 +1    19    13    20
  H     1.08853185 +1  119.4478932 +1  179.9499131 +1    20    19    21
  C     1.49148577 +1  120.3364310 +1  179.3008895 +1    21    20    22
  H     1.08858436 +1  119.6618764 +1  179.9860253 +1    22    21    23
  H     1.08569897 +1  121.4562852 +1  179.9888863 +1    23    22    21
  O     1.31357123 +1  119.0727356 +1    0.0320229 +1    12    14     1
  O     1.31362448 +1  119.1619092 +1    0.1780994 +1    13    19     1
  H     1.10043799 +1  110.8245464 +1   84.2673051 +1    36    16    15
  H     1.09800172 +1  112.4222973 +1  119.8591729 +1    36    16    46
  H     1.09839694 +1  112.1309062 +1  120.3639263 +1    36    16    47
  H     1.10038528 +1  110.8557165 +1  -98.9534646 +1    41    21    20
  H     1.09786553 +1  112.5243249 +1  119.9167700 +1    41    21    49
  H     1.09858874 +1  111.9965018 +1  120.3567593 +1    41    21    50