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

bicyclopentadienyl dimethyl titanium   2883 Bicyclopentadienyl dimethyl titanium

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    #  Species Formula
  2873 Sc2F4F4Sc2
  2874 Sc2F4 (Geo)F4Sc2
  2875 Sc(III)2Cp4Cl2 (DCCPSC) (Geo)C20H20Cl2Sc2
  2876 Sc(III)3Cp6F3 (DOFGAG) (Geo)C30H30F3Sc3
  2877 Sc(III)3Cp6F3 (DOFGAG)C30H30F3Sc3
  2878 Titanium, cationTi
  2879 Titanium, atomTi
  2880 TiH4H4Ti
  2881 TiH4 (Geo)H4Ti
  2882 Ti(C5H5)2 D5dC10H10Ti
  2883 Bicyclopentadienyl dimethyl titanium C12H16Ti
  2884 Ti(IV)C14 (LIKRAY) (Geo)C20H16Ti
  2885 Ti(IV)C14C20H16Ti
  2886 Titanium (neo-C5H11)4C20H44Ti
  2887 Bicyclopentadienyl biphenyl titaniumC22H20Ti
  2888 Ti(Cp)2(CH2C6H5)2C24H24Ti
  2889 Ti(Cp)2(m-Tol)2C24H24Ti
  2890 Ti(Cp)2(p-Tol)2C24H24Ti
  2891 Ti(IV)C13 (KORFIG) (Geo)C24H38Ti
  2892 Tetrabenzyl titaniumC28H28Ti
  2893 Ti(CH2C6H5)4C28H28Ti


ΔHf: 12.2 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 SHIFT=80 PM7
Bicyclopentadienyl dimethyl titanium
 H=12.2 HR=NIST
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.39863160 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43042217 +1   71.7384246 +1    0.0000000 +0     2     1     0
  C     1.44081075 +1  107.8971851 +1   64.6625717 +1     3     2     1
  C     1.43068479 +1  107.9012140 +1    0.0057310 +1     4     3     2
  C     1.43377452 +1   72.8260543 +1  116.3747267 +1     2     1     3
  H     1.08165538 +1  129.7254866 +1  122.0867387 +1     2     1     6
  H     1.08058503 +1  125.3822600 +1  167.1000688 +1     3     2     4
  H     1.08055001 +1  125.3405190 +1  167.1807807 +1     4     3     5
  H     1.08157757 +1  125.5369069 +1  169.0481614 +1     5     4     3
  H     1.08105127 +1  125.4327465 +1  127.2927228 +1     6     2     1
  C     2.39710797 +1  117.7606284 +1   77.7087809 +1     1     2     3
  C     1.43374870 +1   72.8977706 +1  166.8789653 +1    12     1     2
  C     1.43341619 +1  108.0523225 +1   64.1749058 +1    13    12     1
  C     1.43059698 +1  108.0657626 +1   -0.6705412 +1    14    13    12
  C     1.43072848 +1   71.7182369 +1  116.3220307 +1    12     1    13
  H     1.08171406 +1  129.7639779 +1  121.4952132 +1    12     1    16
  H     1.08098212 +1  125.4206596 +1  168.4918212 +1    13    12    14
  H     1.08162675 +1  125.4880954 +1  169.6112077 +1    14    13    15
  H     1.08055043 +1  125.3924025 +1  167.6394043 +1    15    14    13
  H     1.08058740 +1  125.3903700 +1  128.1050961 +1    16    12     1
  C     2.18374711 +1   76.4920044 +1   66.3275189 +1     1     2    12
  C     2.18298186 +1  118.8701282 +1   88.6675173 +1     1     2    22
  H     1.09608173 +1  107.4013257 +1   60.5585588 +1    22     1     2
  H     1.09573365 +1  107.7374053 +1  117.0400530 +1    22     1    24
  H     1.09459638 +1  115.3380991 +1  121.5867950 +1    22     1    25
  H     1.09648997 +1  107.1886822 +1  -20.6971116 +1    23     1     2
  H     1.09492794 +1  115.1624835 +1  121.0410993 +1    23     1    27
  H     1.09542476 +1  108.3382457 +1  121.8254901 +1    23     1    28