Accuracy

Ti(Cp)2(CH2C6H5)2   2887 Ti(Cp)2(CH2C6H5)2

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  2877 Titanium, cationTi
  2878 Titanium, atomTi
  2879 TiH4H4Ti
  2880 TiH4 (Geo)H4Ti
  2881 Ti(C5H5)2 D5dC10H10Ti
  2882 Bicyclopentadienyl dimethyl titaniumC12H16Ti
  2883 Ti(IV)C14 (LIKRAY) (Geo)C20H16Ti
  2884 Ti(IV)C14C20H16Ti
  2885 Titanium (neo-C5H11)4C20H44Ti
  2886 Bicyclopentadienyl biphenyl titaniumC22H20Ti
  2887 Ti(Cp)2(CH2C6H5)2 C24H24Ti
  2888 Ti(Cp)2(m-Tol)2C24H24Ti
  2889 Ti(Cp)2(p-Tol)2C24H24Ti
  2890 Ti(IV)C13 (KORFIG) (Geo)C24H38Ti
  2891 Tetrabenzyl titaniumC28H28Ti
  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


ΔHf: 66.7 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(CH2C6H5)2
 H=66.7 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.40609502 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43193585 +1   72.6643579 +1    0.0000000 +0     2     1     0
  C     1.42998651 +1  108.1655728 +1   63.2593431 +1     3     2     1
  C     1.44151695 +1  107.8425368 +1    0.8468922 +1     4     3     2
  C     1.43405936 +1   72.5014472 +1  115.9767037 +1     2     1     3
  C     2.40250344 +1  150.8101539 +1   35.4432226 +1     1     2     3
  C     1.43682894 +1   72.5669675 +1  158.3770093 +1     7     1     2
  C     1.43171060 +1  107.8561463 +1   65.6355590 +1     8     7     1
  C     1.42752526 +1  108.2547602 +1   -2.1625715 +1     9     8     7
  C     1.42824942 +1   72.0490123 +1  116.3405418 +1     7     1     8
  C     2.94982813 +1   70.8610849 +1  153.8228665 +1     2     1     6
  C     3.34404778 +1  138.5160392 +1  -67.0982583 +1     8     7     9
  C     1.40532038 +1   89.3686871 +1  137.7271074 +1    12     2     1
  C     1.39029057 +1  120.6600022 +1   96.5720200 +1    14    12     2
  C     1.39436076 +1  120.2721733 +1    0.9204179 +1    15    14    12
  C     1.39274816 +1  119.5214025 +1    1.2932706 +1    16    15    14
  C     1.39243471 +1  120.4240238 +1   -1.1089646 +1    17    16    15
  C     1.40206040 +1  129.4581538 +1   75.8465961 +1    13     8     7
  C     1.39154795 +1  120.4596212 +1   97.9583961 +1    19    13     8
  C     1.39358314 +1  120.3926963 +1    0.7830038 +1    20    19    13
  C     1.39364445 +1  119.5595768 +1    0.5926803 +1    21    20    19
  C     1.39114966 +1  120.2943562 +1   -0.7270367 +1    22    21    20
  H     1.08433335 +1  130.3312170 +1  -31.7569274 +1     2     1    12
  H     1.08194177 +1  125.4197843 +1  169.7644844 +1     3     2     4
  H     1.08055829 +1  125.3744991 +1  166.4767827 +1     4     3     5
  H     1.08091417 +1  125.3730919 +1  166.8955634 +1     5     4     3
  H     1.08242613 +1  125.1889675 +1  128.2687285 +1     6     2     1
  H     1.08172675 +1  131.0584957 +1  121.7418900 +1     7     1    11
  H     1.08133206 +1  125.4046192 +1 -126.3798161 +1     8     7    13
  H     1.08479893 +1  125.5966018 +1  170.8243955 +1     9     8    10
  H     1.08099186 +1  125.3067629 +1  168.0228494 +1    10     9     8
  H     1.08044344 +1  125.5451201 +1  127.7986788 +1    11     7     1
  H     1.08692460 +1  119.6772150 +1  179.7595261 +1    14    12    15
  H     1.08810508 +1  119.8610887 +1  179.7917456 +1    15    14    16
  H     1.08564867 +1  120.1929786 +1  179.2491287 +1    16    15    17
  H     1.08842991 +1  119.8989396 +1  179.7247265 +1    17    16    18
  H     1.08735685 +1  119.1742380 +1  177.9687259 +1    18    17    16
  H     1.08672236 +1  120.0231123 +1 -179.5910565 +1    19    13    20
  H     1.08809502 +1  119.7550490 +1  179.8494895 +1    20    19    21
  H     1.08557796 +1  120.2385731 +1  179.6123586 +1    21    20    22
  H     1.08804595 +1  119.8743043 +1  179.9365034 +1    22    21    23
  H     1.08675222 +1  119.6517405 +1  179.5514750 +1    23    22    21
  C     1.47325303 +1   83.6126332 +1 -120.4569508 +1    12     2    14
  H     1.10886235 +1  112.3000075 +1  104.2937384 +1    44    12     2
  H     1.11027940 +1  111.2609282 +1  119.9783354 +1    44    12    45
  C     1.47287075 +1   64.3658221 +1 -110.2186955 +1    13     8    19
  H     1.10803970 +1  111.2448533 +1  172.6957231 +1    47    13     8
  H     1.11967045 +1  112.4641565 +1  120.2109881 +1    47    13    48