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

Zr(IV)(Cp)2O2Cl (CUBZOO)   4677 Zr(IV)(Cp)2O2Cl (CUBZOO)

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    #  Species Formula
  4667 Zirconium trifluorideF3Zr
  4668 Zirconium tetrafluorideF4Zr
  4669 Zirconium tetrafluoride (Geo)F4Zr
  4670 Zirconium hexafluoride, dianion (Geo)F6Zr
  4671 Zr(CH2Si(Me)3)4C16H44Si4Zr
  4672 Zr(II)(Cp)2P2 (FICZEW) (Geo)C16H28P2Zr
  4673 Zirconium chlorideClZr
  4674 Zirconium(I) chlorideClZr
  4675 Zirconium(I) chloride (Geo)ClZr
  4676 Zr(IV)(Cp)2O2Cl (CUBZOO) (Geo)C10H10NO3ClZr
  4677 Zr(IV)(Cp)2O2Cl (CUBZOO) C10H10NO3ClZr
  4678 Zr(IV)(Cp)2ClOS (BUWMAH) (Geo)C13H16NOSClZr
  4679 Zr(IV)(Cp)2ClOS (BUWMAH)C13H16NOSClZr
  4680 Zirconium dichlorideCl2Zr
  4681 Bicyclopentadienyl zirconium dichlorideC10H10Cl2Zr
  4682 Zr(IV)(Cp)2Cl2 (CPDCZR) (Geo)C10H10Cl2Zr
  4683 Zirconium(IV) oxide dichlorideOCl2Zr
  4684 Zirconium(IV) oxide dichloride (Geo)OCl2Zr
  4685 Zirconium trichlorideCl3Zr
  4686 Methyl zirconium(IV) trichloride (Geo)CH3Cl3Zr
  4687 Zirconium tetrachlorideCl4Zr


ΔHf: -125.3 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.
  
 PM7
Zr(IV)(Cp)2O2Cl (CUBZOO)
 H=-125.3 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.40448760 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.96409411 +1  103.3287045 +1    0.0000000 +0     1     2     0
  O     2.14579025 +1  143.2144022 +1 -173.7676604 +1     3     1     2
  C     2.55587665 +1   87.9514101 +1  -87.3746980 +1     1     2     3
  N     1.21057648 +1   34.1466755 +1  179.3366939 +1     4     3     1
  C     1.42430336 +1   73.3737803 +1  178.1441861 +1     5     1     2
  C     1.42417324 +1  108.0897057 +1   64.8019863 +1     7     5     1
  C     1.43300093 +1  107.8415414 +1    1.1902445 +1     8     7     5
  C     1.42574303 +1   73.8790392 +1  114.9895531 +1     5     1     7
  C     2.52200058 +1  112.3249226 +1 -132.0743339 +1     1     2     5
  C     1.42379355 +1   74.4263995 +1  -19.0314762 +1    11     1     2
  C     1.42692450 +1  108.0041131 +1  -66.6425529 +1    12    11     1
  C     1.42190215 +1  108.0730301 +1   -0.2754108 +1    13    12    11
  C     1.42960835 +1   73.4245762 +1 -114.6390743 +1    11     1    12
  H     1.07588880 +1  122.6541573 +1  122.3934943 +1     5     1    10
  H     1.07641358 +1  125.8948548 +1  176.1051916 +1     7     5     8
  H     1.07414197 +1  125.9370486 +1  171.8095176 +1     8     7     9
  H     1.07396738 +1  125.7648263 +1  172.2577359 +1     9     8     7
  H     1.07786285 +1  125.6392095 +1  119.7184049 +1    10     5     1
  H     1.07432761 +1  123.9280766 +1 -122.2265754 +1    11     1    15
  H     1.07601097 +1  126.2672173 +1 -175.0257157 +1    12    11    13
  H     1.07722991 +1  125.5673523 +1 -175.4897822 +1    13    12    14
  H     1.07564839 +1  125.9689627 +1 -174.8960457 +1    14    13    12
  H     1.07455708 +1  125.9134224 +1 -119.4992966 +1    15    11     1
  O     1.20596335 +1  128.9802990 +1  179.9338382 +1     6     4     3