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

tetrabenzyl zirconium   4648 Tetrabenzyl zirconium

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    #  Species Formula
  4638 ZrH4 (Geo)H4Zr
  4639 Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)C6H18Zr
  4640 Zr(IV)(Me)6(2-) (JAMWOJ)C6H18Zr
  4641 Bicyclopentadienyl dimethyl zirconiumC12H16Zr
  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 zirconium C28H28Zr
  4649 Zirconium nitrideNZr
  4650 Zirconium tetra(dimethylamine)C8H24N4Zr
  4651 Zirconium tetra(diethylamine)C16H40N4Zr
  4652 Zr(II)(NH3)6H18N6Zr
  4653 Zr(II)(NH3)6 (Geo)H18N6Zr
  4654 Zirconium oxideOZr
  4655 Zirconium dioxideO2Zr
  4656 Zirconium tetraisopropoxideC12H28O4Zr
  4657 Zr(II)(H2O)6H12O6Zr
  4658 Zr(II)(H2O)6 (Geo)H12O6Zr


ΔHf: 85.4 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 PM7
Tetrabenzyl zirconium
 H=85.42 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39389255 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38983424 +1  120.5860764 +1    0.0000000 +0     2     1     0
  C     1.40997911 +1  120.5180949 +1    0.1488302 +1     3     2     1
  C     1.41015233 +1  118.3736111 +1   -0.1389582 +1     4     3     2
  C     1.39512452 +1  119.4074979 +1   -0.1788506 +1     1     2     3
  C     1.44049515 +1  120.7409141 +1 -177.8098649 +1     4     3     2
  C     7.80752284 +1   84.2473689 +1   -7.0971579 +1     1     2     3
  C     1.39456694 +1   55.6305295 +1  140.0024146 +1     8     1     2
  C     1.38932571 +1  120.5971633 +1  -76.9210900 +1     9     8     1
  C     1.41047309 +1  120.5050011 +1   -0.1456790 +1    10     9     8
  C     1.41039519 +1  118.3666523 +1   -0.3034329 +1    11    10     9
  C     1.39469839 +1  119.4250452 +1    0.5758790 +1     8     9    10
  C     1.44121869 +1  120.8799037 +1  176.7475820 +1    11    10     9
  C    10.42489125 +1   54.8980681 +1   28.5690323 +1     1     2     3
  C     1.39443212 +1   61.1940946 +1  -65.1491362 +1    15     1     2
  C     1.38952941 +1  120.5671216 +1   22.0113136 +1    16    15     1
  C     1.41010338 +1  120.5142676 +1    0.0860520 +1    17    16    15
  C     1.41020966 +1  118.3881003 +1    0.0449630 +1    18    17    16
  C     1.39474717 +1  119.4391254 +1   -0.2547825 +1    15    16    17
  C     1.44089116 +1  120.8408160 +1 -177.1139500 +1    18    17    16
 Zr     2.21758234 +1  105.6828783 +1   84.6311602 +1     7     4     3
  C     6.83620128 +1   50.6027829 +1   88.0717961 +1     1     2     3
  C     1.39535788 +1   18.6758449 +1   53.0910197 +1    23     1     2
  C     1.38838334 +1  120.5179680 +1   -8.4677242 +1    24    23     1
  C     1.40971304 +1  120.5924371 +1    0.5379037 +1    25    24    23
  C     1.40965246 +1  118.3897375 +1    0.0505184 +1    26    25    24
  C     1.39385292 +1  119.4323397 +1   -0.7469290 +1    23    24    25
  C     2.21490379 +1  111.1767453 +1   10.8329845 +1    22     7     4
  H     1.08443431 +1  120.3134802 +1 -179.9829949 +1     1     2     3
  H     1.08869484 +1  119.6193153 +1  179.7111764 +1     2     1     6
  H     1.08582290 +1  119.9476740 +1  179.4575519 +1     3     2     1
  H     1.08578995 +1  119.3178905 +1  179.2989582 +1     5     4     3
  H     1.08831505 +1  119.6052290 +1 -179.6903756 +1     6     1     2
  H     1.09214948 +1  118.3481565 +1 -161.9336316 +1     7     4     3
  H     1.09203789 +1  118.2518881 +1  -23.0169819 +1     7     4     3
  H     1.08437033 +1  120.2464936 +1 -179.8110094 +1     8     9    10
  H     1.08848782 +1  119.5930724 +1 -179.3919749 +1     9     8    13
  H     1.08535917 +1  120.0538768 +1 -179.4341473 +1    10     9     8
  H     1.08809233 +1  119.3170636 +1 -178.7240438 +1    12    11    10
  H     1.08850071 +1  119.6717287 +1  179.3299080 +1    13     8     9
  H     1.09410528 +1  118.0386344 +1  161.1230240 +1    14    11    10
  H     1.08658276 +1  118.6604020 +1   21.6899055 +1    14    11    10
  H     1.08443999 +1  120.2647276 +1  179.9996784 +1    15    16    17
  H     1.08861447 +1  119.5998721 +1  179.6982565 +1    16    15    20
  H     1.08553640 +1  120.0513510 +1  179.2709492 +1    17    16    15
  H     1.08705684 +1  119.3267706 +1  179.1276198 +1    19    18    17
  H     1.08838686 +1  119.6354171 +1 -179.5892196 +1    20    15    16
  H     1.09552663 +1  118.0725223 +1 -161.8323261 +1    21    18    17
  H     1.08797291 +1  118.5319425 +1  -22.7648128 +1    21    18    17
  H     1.08435192 +1  120.2619427 +1  179.6579373 +1    23    24    25
  H     1.08841636 +1  119.6659113 +1  179.3336372 +1    24    23    28
  H     1.08822392 +1  120.1523437 +1  179.9033245 +1    25    24    23
  H     1.08538945 +1  119.5172203 +1  178.8764036 +1    27    26    25
  H     1.08841696 +1  119.6295588 +1 -179.5371115 +1    28    23    24
  H     1.09380493 +1   99.5074313 +1   10.3775273 +1    29    22     7
  H     1.09016721 +1   99.2002438 +1  124.1720060 +1    29    22     7