Accuracy

zr(ii)(nh3)6   4650 Zr(II)(NH3)6

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    #  Species Formula
  4640 Zr(IV)(Cp)2C4 (CPDZRA) (Geo)C14H16Zr
  4641 Zr(IV)(Cp)2C4 (CPDZRA)C14H16Zr
  4642 ZrC12 (JANDIL10) (Geo)C14H16Zr
  4643 ZrC12 (JANDIL10)C14H16Zr
  4644 Zirconium tetra(neopentyl)C20H44Zr
  4645 Bicyclopentadienyl biphenyl zirconiumC22H20Zr
  4646 Tetrabenzyl zirconiumC28H28Zr
  4647 Zirconium nitrideNZr
  4648 Zirconium tetra(dimethylamine)C8H24N4Zr
  4649 Zirconium tetra(diethylamine)C16H40N4Zr
  4650 Zr(II)(NH3)6 H18N6Zr
  4651 Zr(II)(NH3)6 (Geo)H18N6Zr
  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


ΔHf: 234.9 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.
  
 CHARGE=2 UHF PM7
Zr(II)(NH3)6
 H=234.9 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.58423064 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.58401281 +1   99.7130878 +1    0.0000000 +0     1     2     0
  N     2.58413115 +1   74.3603428 +1 -142.0797680 +1     1     3     2
  N     2.59323993 +1   72.9066797 +1 -144.0544969 +1     1     2     3
  N     2.57564030 +1   74.7339464 +1  -76.8563372 +1     1     2     5
  H     1.01130957 +1  105.7486567 +1  167.9863779 +1     6     1     2
  H     1.01026475 +1  119.3331091 +1 -121.2898714 +1     6     1     7
  H     1.01176115 +1  106.9508163 +1   72.1076716 +1     5     1     2
  H     1.01004222 +1  122.8060595 +1 -125.2794275 +1     5     1     9
  H     1.01095619 +1  106.1240709 +1  -16.6687806 +1     4     1     5
  H     1.01000340 +1  119.3953162 +1  121.7275498 +1     4     1    11
  H     1.01292262 +1  106.7481695 +1  -56.1082953 +1     3     1     2
  H     1.01086841 +1  122.8598981 +1 -124.8475318 +1     3     1    13
  H     1.01123780 +1  121.7482214 +1 -178.5439902 +1     2     1     3
  H     1.01305345 +1  105.2716675 +1 -122.4574040 +1     2     1    15
  N     2.58563820 +1  141.6480280 +1  146.0206934 +1     1     2     6
  H     1.01226727 +1  106.0076607 +1    3.8713770 +1    17     1     2
  H     1.01157026 +1  105.6842099 +1 -114.1886021 +1    17     1    18
  H     1.01299284 +1  106.4208837 +1 -114.0118846 +1     2     1    16
  H     1.01345863 +1  103.6452847 +1 -121.7896072 +1     3     1    14
  H     1.01153236 +1  107.3621345 +1  123.0872617 +1     4     1    12
  H     1.01165362 +1  103.0613938 +1 -121.2965293 +1     5     1    10
  H     1.01182950 +1  107.9057500 +1 -123.4746831 +1     6     1     8
  H     1.01029727 +1  121.3955815 +1 -122.6344085 +1    17     1    19