Accuracy

Ti(Cp)2(2-MeC6H4O)2   2902 Ti(Cp)2(2-MeC6H4O)2

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    #  Species Formula
  2892 Ti(CH2C6H5)4C28H28Ti
  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)2 C24H24O2Ti
  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


ΔHf: -82.5 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(2-MeC6H4O)2
 H=-82.5 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.40550567 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43567231 +1   72.9818236 +1    0.0000000 +0     2     1     0
  C     1.42440287 +1  108.2153252 +1   62.8899260 +1     3     2     1
  C     1.44591737 +1  107.8702290 +1    1.2439283 +1     4     3     2
  C     1.43213189 +1   73.1498658 +1  115.2761111 +1     2     1     3
  C     2.41494155 +1  148.1612933 +1   31.8074138 +1     1     2     3
  C     1.43277782 +1   72.3831088 +1  156.5854857 +1     7     1     2
  C     1.43550599 +1  107.7690148 +1   65.4028911 +1     8     7     1
  C     1.42384782 +1  108.2615708 +1   -2.6634075 +1     9     8     7
  C     1.42619797 +1   71.1879546 +1  117.1617776 +1     7     1     8
  C     3.14779587 +1   82.2250861 +1   49.4811070 +1     1     2     7
  C     3.14868621 +1   89.5971017 +1   96.4205318 +1     1     2    12
  C     1.40976248 +1  122.6153376 +1  -95.3839229 +1    12     1     2
  C     1.39352610 +1  117.8099996 +1 -179.5337240 +1    14    12     1
  C     1.39445670 +1  121.1563374 +1   -0.1868353 +1    15    14    12
  C     1.39336765 +1  120.1304632 +1   -0.1507460 +1    16    15    14
  C     1.38983341 +1  120.3110500 +1    0.2076700 +1    17    16    15
  C     1.40982366 +1  122.2593882 +1   93.5231831 +1    13     1     2
  C     1.39344655 +1  117.7831905 +1  179.8705705 +1    19    13     1
  C     1.39447448 +1  121.1537445 +1   -0.1228642 +1    20    19    13
  C     1.39340640 +1  120.1440649 +1   -0.1658931 +1    21    20    19
  C     1.38992302 +1  120.3132481 +1    0.1677204 +1    22    21    20
  H     1.08117702 +1  129.0972870 +1  122.5723877 +1     2     1     6
  H     1.08053850 +1  124.9774559 +1  171.0042333 +1     3     2     4
  H     1.07976772 +1  125.8191127 +1  166.6928872 +1     4     3     5
  H     1.07917009 +1  124.9707184 +1  166.8653493 +1     5     4     3
  H     1.08164529 +1  125.0511420 +1  125.6836158 +1     6     2     1
  H     1.08152618 +1  129.0670809 +1  121.6953987 +1     7     1    11
  H     1.08105741 +1  125.6372358 +1  168.1403630 +1     8     7     9
  H     1.08071315 +1  124.9602297 +1  171.5097918 +1     9     8    10
  H     1.07960034 +1  125.8520964 +1  168.2532067 +1    10     9     8
  H     1.07929971 +1  125.7267382 +1  128.6925054 +1    11     7     1
  C     1.48762462 +1  121.5424292 +1 -179.7126062 +1    14    12    15
  H     1.08892204 +1  119.5181507 +1 -179.9482784 +1    15    14    16
  H     1.08585680 +1  119.8247099 +1 -179.9213526 +1    16    15    17
  H     1.08845489 +1  119.9343542 +1 -179.9719295 +1    17    16    18
  H     1.08684609 +1  121.1372741 +1 -179.6876437 +1    18    17    16
  C     1.48759458 +1  121.5542132 +1 -179.6647809 +1    19    13    20
  H     1.08890800 +1  119.5208761 +1 -179.9609274 +1    20    19    21
  H     1.08586291 +1  119.8183980 +1 -179.9073869 +1    21    20    22
  H     1.08845329 +1  119.9349584 +1 -179.9604242 +1    22    21    23
  H     1.08680488 +1  121.1447090 +1 -179.6814435 +1    23    22    21
  O     1.31476842 +1  120.1728597 +1   -0.1511464 +1    12    14     1
  O     1.31499267 +1  120.1086308 +1    0.3374865 +1    13    19     1
  H     1.10056806 +1  111.3619171 +1   62.4780762 +1    34    14    12
  H     1.10019914 +1  111.6895256 +1 -119.8326523 +1    34    14    46
  H     1.09841042 +1  112.4854448 +1 -120.1564651 +1    34    14    47
  H     1.10025712 +1  111.7131976 +1  -56.7698018 +1    39    19    13
  H     1.09841366 +1  112.4878302 +1 -120.1767757 +1    39    19    49
  H     1.10061061 +1  111.3529240 +1 -119.9994234 +1    39    19    50