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

zr(ii)(nh3)6r   4653 Zr(II)(NH3)6 (Geo)

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    #  Species Formula
  4643 Zr(IV)(Cp)2C4 (CPDZRA)C14H16Zr
  4644 ZrC12 (JANDIL10) (Geo)C14H16Zr
  4645 ZrC12 (JANDIL10)C14H16Zr
  4646 Zirconium tetra(neopentyl)C20H44Zr
  4647 Bicyclopentadienyl biphenyl zirconiumC22H20Zr
  4648 Tetrabenzyl zirconiumC28H28Zr
  4649 Zirconium nitrideNZr
  4650 Zirconium tetra(dimethylamine)C8H24N4Zr
  4651 Zirconium tetra(diethylamine)C16H40N4Zr
  4652 Zr(II)(NH3)6H18N6Zr
  4653 Zr(II)(NH3)6 (Geo) H18N6Zr
  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


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.
  
 CHARGE=2 UHF SHIFT=80 TRIPLET PM7
Zr(II)(NH3)6
 <Zr-N> GR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.50952200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.59097259 +1   94.9338319 +1    0.0000000 +0     1     2     0
  N     2.58114935 +1   80.1996196 +1  177.8706013 +1     1     3     2
  N     2.58945270 +1   82.3150740 +1 -178.1763597 +1     1     2     3
  N     2.58178254 +1   82.2950188 +1  -69.2843029 +1     1     2     5
  H     1.01153268 +1  114.8936080 +1  154.6558384 +1     6     1     2
  H     1.01080512 +1  119.4513211 +1 -130.3980837 +1     6     1     7
  H     1.01442999 +1   97.3603366 +1   88.3714689 +1     5     1     2
  H     1.01059339 +1  120.9820581 +1 -115.7971816 +1     5     1     9
  H     1.01258412 +1  105.1300860 +1  -33.9430455 +1     4     1     5
  H     1.01110095 +1  114.6601138 +1  117.7224683 +1     4     1    11
  H     1.01112474 +1  114.4228700 +1  -24.4640201 +1     3     1     2
  H     1.01041685 +1  119.8410228 +1 -130.2185059 +1     3     1    13
  H     1.01067098 +1  113.9583714 +1  171.2491616 +1     2     1     3
  H     1.01149911 +1  107.2718043 +1 -118.7892805 +1     2     1    15
  N     2.59942103 +1   97.1903507 +1  179.1071628 +1     1     2     6
  H     1.01080901 +1  114.6909715 +1   22.5524826 +1    17     1     2
  H     1.01395039 +1   97.6668350 +1 -113.4379512 +1    17     1    18
  H     1.01145301 +1  112.3854070 +1 -118.0607392 +1     2     1    16
  H     1.01397807 +1   98.2590906 +1 -116.0735358 +1     3     1    14
  H     1.01139349 +1  113.7991797 +1  125.0127482 +1     4     1    12
  H     1.01153525 +1  114.2086048 +1 -131.2180304 +1     5     1    10
  H     1.01440496 +1   98.3107159 +1 -115.7567299 +1     6     1     8
  H     1.01019279 +1  120.0888508 +1 -115.7323308 +1    17     1    19