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

zrh4   4637 ZrH4

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    #  Species Formula
  4627 Yttrium(III) tribromideBr3Y
  4628 Yttrium(III) hexabromide (Geo)Br6Y
  4629 Yttrium(III) hexabromideBr6Y
  4630 Yttrium, dimer (Geo)Y2
  4631 Yttrium, dimer WARNINGY2
  4632 Yttrium dichloride, dimer (Geo)Cl4Y2
  4633 Yttrium dichloride, dimerCl4Y2
  4634 Zirconium, atomZr
  4635 Zirconium, anionZr
  4636 Zirconium hydrideHZr
  4637 ZrH4 H4Zr
  4638 ZrH4 (Geo)H4Zr
  4639 Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)C6H18Zr
  4640 Zr(IV)(Me)6(2-) (JAMWOJ)C6H18Zr
  4641 Bicyclopentadienyl dimethyl zirconiumC12H16Zr
  4642 Zr(IV)(Cp)2C4 (CPDZRA) (Geo)C14H16Zr
  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


ΔHf: 72.2 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.
  
 SHIFT=80 PM7
ZrH4
 H=72.2 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  H     1.68118986 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.68119500 +1  109.4926454 +1    0.0000000 +0     1     2     0
  H     1.68117420 +1  109.4436057 +1  120.0114188 +1     1     2     3
  H     1.68118781 +1  109.4547013 +1  119.9609185 +1     1     2     4