Accuracy

tetrabenzyl zirconium   4646 Tetrabenzyl zirconium

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

    

    #  Species Formula
  4636 ZrH4 (Geo)H4Zr
  4637 Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)C6H18Zr
  4638 Zr(IV)(Me)6(2-) (JAMWOJ)C6H18Zr
  4639 Bicyclopentadienyl dimethyl zirconiumC12H16Zr
  4640 Zr(IV)(Cp)2C4 (CPDZRA) (Geo)C14H16Zr
  4641 Zr(IV)(Cp)2C4 (CPDZRA)C14H16Zr
  4642 ZrC12 (JANDIL10) (Geo)C14H16Zr
  4643 ZrC12 (JANDIL10)C14H16Zr
  4644 Zirconium tetra(neopentyl)C20H44Zr
  4645 Bicyclopentadienyl biphenyl zirconiumC22H20Zr
  4646 Tetrabenzyl zirconium C28H28Zr
  4647 Zirconium nitrideNZr
  4648 Zirconium tetra(dimethylamine)C8H24N4Zr
  4649 Zirconium tetra(diethylamine)C16H40N4Zr
  4650 Zr(II)(NH3)6H18N6Zr
  4651 Zr(II)(NH3)6 (Geo)H18N6Zr
  4652 Zirconium oxideOZr
  4653 Zirconium dioxideO2Zr
  4654 Zirconium tetraisopropoxideC12H28O4Zr
  4655 Zr(II)(H2O)6H12O6Zr
  4656 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