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

bicyclopentadienyl dimethyl zirconium   4641 Bicyclopentadienyl dimethyl zirconium

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    #  Species Formula
  4631 Yttrium, dimer WARNINGY2
  4632 Yttrium dichloride, dimer (Geo)Cl4Y2
  4633 Yttrium dichloride, dimerCl4Y2
  4634 Zirconium, atomZr
  4635 Zirconium, anionZr
  4636 Zirconium hydrideHZr
  4637 ZrH4H4Zr
  4638 ZrH4 (Geo)H4Zr
  4639 Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)C6H18Zr
  4640 Zr(IV)(Me)6(2-) (JAMWOJ)C6H18Zr
  4641 Bicyclopentadienyl dimethyl zirconium C12H16Zr
  4642 Zr(IV)(Cp)2C4 (CPDZRA) (Geo)C14H16Zr
  4643 Zr(IV)(Cp)2C4 (CPDZRA)C14H16Zr
  4644 ZrC12 (JANDIL10) (Geo)C14H16Zr
  4645 ZrC12 (JANDIL10)C14H16Zr
  4646 Zirconium tetra(neopentyl)C20H44Zr
  4647 Bicyclopentadienyl biphenyl zirconiumC22H20Zr
  4648 Tetrabenzyl zirconiumC28H28Zr
  4649 Zirconium nitrideNZr
  4650 Zirconium tetra(dimethylamine)C8H24N4Zr
  4651 Zirconium tetra(diethylamine)C16H40N4Zr


ΔHf: 8.9 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.
  
 PULAY SHIFT=80 PM7
Bicyclopentadienyl dimethyl zirconium
 H=8.89 HR=NIST
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.57867857 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.42336248 +1   72.4398284 +1    0.0000000 +0     2     1     0
  C     1.42915102 +1  107.8914787 +1   67.3731704 +1     3     2     1
  C     1.42296211 +1  107.9114423 +1    0.0238903 +1     4     3     2
  C     1.42348835 +1   74.7470285 +1  115.0360179 +1     2     1     3
  H     1.07361284 +1  122.2026136 +1 -121.8423845 +1     2     1     3
  H     1.07254466 +1  125.9053887 +1 -119.1405366 +1     3     2     1
  H     1.07242623 +1  125.8217028 +1  173.3512064 +1     4     3     2
  H     1.07315222 +1  125.9275068 +1  174.9586399 +1     5     4     3
  H     1.07285647 +1  125.8958789 +1  118.7148165 +1     6     2     1
  C     2.58348924 +1  121.0572689 +1   66.7982994 +1     1     2     3
  C     1.42350286 +1   74.6375833 +1  175.2194413 +1    12     1     2
  C     1.42316548 +1  108.0758198 +1   66.0154893 +1    13    12     1
  C     1.42309153 +1  108.0487040 +1   -0.7612639 +1    14    13    12
  C     1.42306086 +1   72.4950432 +1  -69.7186548 +1    12     1     2
  H     1.07339042 +1  122.4217629 +1   52.1916327 +1    12     1     2
  H     1.07274343 +1  125.8479088 +1 -118.7132359 +1    13    12     1
  H     1.07340904 +1  125.9267087 +1  175.2361893 +1    14    13    12
  H     1.07241934 +1  125.8963457 +1  173.8622467 +1    15    14    13
  H     1.07239235 +1  125.9365994 +1  119.2775400 +1    16    12     1
  C     2.19120842 +1   78.7484777 +1  136.1441724 +1     1     2     3
  C     2.18446005 +1  117.2429369 +1 -128.9093250 +1     1     2     3
  H     1.07575183 +1  105.2269588 +1   53.1815335 +1    22     1     2
  H     1.07942065 +1  100.1462879 +1  170.6861139 +1    22     1     2
  H     1.07295663 +1  109.9866071 +1  -69.3995273 +1    22     1     2
  H     1.08698847 +1   92.1636672 +1  -47.6908050 +1    23     1     2
  H     1.07051370 +1  114.6862450 +1   69.6749298 +1    23     1     2
  H     1.07406031 +1  108.0929875 +1 -162.9062819 +1    23     1     2