Accuracy

Zr(IV)(Cp)2F2 (FDCPZR)   4662 Zr(IV)(Cp)2F2 (FDCPZR)

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    #  Species Formula
  4652 Zirconium oxideOZr
  4653 Zirconium dioxideO2Zr
  4654 Zirconium tetraisopropoxideC12H28O4Zr
  4655 Zr(II)(H2O)6H12O6Zr
  4656 Zr(II)(H2O)6 (Geo)H12O6Zr
  4657 Zirconium fluorideFZr
  4658 Zirconium(I) fluorideFZr
  4659 Zirconium(I) fluoride (Geo)FZr
  4660 Zirconium difluorideF2Zr
  4661 Zr(IV)(Cp)2F2 (FDCPZR) (Geo)C10H10F2Zr
  4662 Zr(IV)(Cp)2F2 (FDCPZR) C10H10F2Zr
  4663 Zirconium(IV) oxide difluorideOF2Zr
  4664 Zirconium(IV) oxide difluoride (Geo)OF2Zr
  4665 Zirconium trifluorideF3Zr
  4666 Zirconium tetrafluorideF4Zr
  4667 Zirconium tetrafluoride (Geo)F4Zr
  4668 Zirconium hexafluoride, dianion (Geo)F6Zr
  4669 Zr(CH2Si(Me)3)4C16H44Si4Zr
  4670 Zr(II)(Cp)2P2 (FICZEW) (Geo)C16H28P2Zr
  4671 Zirconium chlorideClZr
  4672 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