Accuracy

Zr(IV)Cl4N2 (KECKUY)   4690 Zr(IV)Cl4N2 (KECKUY)

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    #  Species Formula
  4680 Zr(IV)(Cp)2Cl2 (CPDCZR) (Geo)C10H10Cl2Zr
  4681 Zirconium(IV) oxide dichlorideOCl2Zr
  4682 Zirconium(IV) oxide dichloride (Geo)OCl2Zr
  4683 Zirconium trichlorideCl3Zr
  4684 Methyl zirconium(IV) trichloride (Geo)CH3Cl3Zr
  4685 Zirconium tetrachlorideCl4Zr
  4686 Zirconium tetrachloride (Geo)Cl4Zr
  4687 Zr(IV)N2Cl4 (FAZXEJ) (Geo)C4H6N2Cl4Zr
  4688 Zr(IV)N2Cl4 (FAZXEJ)C4H6N2Cl4Zr
  4689 Zr(IV)Cl4N2 (KECKUY) (Geo)C10H8N2Cl4Zr
  4690 Zr(IV)Cl4N2 (KECKUY) C10H8N2Cl4Zr
  4691 Zr(IV)Cl4N2 (FUFSOO) (Geo)C10H10N2Cl4Zr
  4692 Zr(IV)Cl4N2 (FUFSOO)C10H10N2Cl4Zr
  4693 Zirconium hexachloride, dianion (Geo)Cl6Zr
  4694 Zirconium bromideBrZr
  4695 Zirconium(I) bromideBrZr
  4696 Zirconium(I) bromide (Geo)BrZr
  4697 Zirconium dibromideBr2Zr
  4698 Zirconium(IV) oxide dibromideOBr2Zr
  4699 Zirconium(IV) oxide dibromide (Geo)OBr2Zr
  4700 Zirconium tribromideBr3Zr


ΔHf: -179.0 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PULAY PM7
Zr(IV)Cl4N2 (KECKUY)
 H=-179.0 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.43736230 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.43969039 +1  140.9431864 +1    0.0000000 +0     1     2     0
 Cl     2.41226898 +1  100.2020991 +1  120.4508600 +1     1     2     3
 Cl     2.41136466 +1   99.9259613 +1  120.2494304 +1     1     2     4
  N     2.50792954 +1   73.8990999 +1  154.3932362 +1     1     2     5
  N     2.50963226 +1   73.7828741 +1  -69.0729345 +1     1     2     6
  C     1.34645409 +1  120.8743745 +1  100.1763652 +1     6     1     2
  C     1.40289878 +1  122.2165953 +1  179.6877564 +1     8     6     1
  C     1.38907363 +1  118.6680174 +1    0.0876133 +1     9     8     6
  C     1.39571660 +1  119.3516602 +1   -0.0025177 +1    10     9     8
  C     1.40073132 +1  119.2544841 +1   -0.1114420 +1    11    10     9
  C     1.36129235 +1  119.7324018 +1   81.0001065 +1     7     1     2
  C     1.40086573 +1  121.1812346 +1  177.7425371 +1    13     7     1
  C     1.39575066 +1  119.2495422 +1    0.2008713 +1    14    13     7
  C     1.38893560 +1  119.3487900 +1    0.0477448 +1    15    14    13
  C     1.34629231 +1  120.8987835 +1  178.0167335 +1     7     1    13
  H     1.10646390 +1  116.5047815 +1  179.9651202 +1     8     6     9
  H     1.08790064 +1  120.0630158 +1 -179.9869859 +1     9     8    10
  H     1.09109447 +1  120.6469304 +1 -179.9966988 +1    10     9    11
  H     1.08733804 +1  119.6493349 +1  179.9628441 +1    11    10    12
  H     1.08729451 +1  121.0503961 +1 -179.9060905 +1    14    13    15
  H     1.09112436 +1  120.0002245 +1  179.9985399 +1    15    14    16
  H     1.08792528 +1  121.2963001 +1  179.9053460 +1    16    15    14
  H     1.10646931 +1  116.4931781 +1    2.1721804 +1    17     7     1