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

Zr(IV)(Cp)2F2 (FDCPZR)   4664 Zr(IV)(Cp)2F2 (FDCPZR)

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    #  Species Formula
  4654 Zirconium oxideOZr
  4655 Zirconium dioxideO2Zr
  4656 Zirconium tetraisopropoxideC12H28O4Zr
  4657 Zr(II)(H2O)6H12O6Zr
  4658 Zr(II)(H2O)6 (Geo)H12O6Zr
  4659 Zirconium fluorideFZr
  4660 Zirconium(I) fluorideFZr
  4661 Zirconium(I) fluoride (Geo)FZr
  4662 Zirconium difluorideF2Zr
  4663 Zr(IV)(Cp)2F2 (FDCPZR) (Geo)C10H10F2Zr
  4664 Zr(IV)(Cp)2F2 (FDCPZR) C10H10F2Zr
  4665 Zirconium(IV) oxide difluorideOF2Zr
  4666 Zirconium(IV) oxide difluoride (Geo)OF2Zr
  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


ΔHf: -193.8 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)2F2 (FDCPZR)
 H=-193.8 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.95588381 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.95618244 +1  106.9591708 +1    0.0000000 +0     1     2     0
  C     2.54889579 +1   87.0050398 +1   88.2207172 +1     1     2     3
  C     2.30607238 +1   62.1054727 +1  149.6278703 +1     4     1     2
  C     2.54691056 +1   87.9262938 +1 -175.7552158 +1     1     2     4
  C     1.42536580 +1   73.7115802 +1  175.5676979 +1     6     1     2
  C     1.42517485 +1   73.7061826 +1  114.9040323 +1     6     1     7
  C     1.42273551 +1  108.1132969 +1   64.7918256 +1     7     6     1
  C     1.42291749 +1  108.1209843 +1  -64.7906441 +1     8     6     1
  H     1.07548846 +1  121.9854505 +1  159.4075303 +1     4     1     5
  H     2.23137356 +1   85.4541533 +1  102.3271575 +1     4     1    11
  H     2.23580090 +1   94.6814661 +1  -82.9416451 +1     5     4     1
  H     2.23336561 +1   58.8804168 +1 -174.6502423 +1     5     4    13
  H     1.07355265 +1  161.2459580 +1   16.7518620 +1     5     4    14
  H     1.07558843 +1  121.9032921 +1  122.5931443 +1     6     1     8
  H     1.07666867 +1  125.7160553 +1  176.6135687 +1     7     6     9
  H     1.07651280 +1  125.7033163 +1 -176.6311313 +1     8     6    10
  H     1.07364068 +1  125.9970605 +1  173.1875849 +1     9     7     6
  H     1.07366823 +1  125.9529477 +1 -173.0744327 +1    10     8     6
  C     1.07638482 +1   31.2571758 +1   57.5914203 +1    12     4     1
  C     1.07367110 +1   31.4167562 +1    7.2334965 +1    13     5     4
  C     1.07686355 +1   30.9995056 +1   -2.1744068 +1    14     5     4