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

Zr(IV)(Cp)2C4 (CPDZRA)   4643 Zr(IV)(Cp)2C4 (CPDZRA)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4633 Yttrium dichloride, dimerCl4Y2
  4634 Zirconium, atomZr
  4635 Zirconium, anionZr
  4636 Zirconium hydrideHZr
  4637 ZrH4H4Zr
  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
  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


ΔHf: 23.2 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.
  
 PM7
Zr(IV)(Cp)2C4 (CPDZRA)
 H=23.2 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.22349156 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45394227 +1   83.1110201 +1    0.0000000 +0     2     1     0
  C     1.37419487 +1  126.0303117 +1   38.9170981 +1     3     2     1
  C     1.45481778 +1  125.9816153 +1    0.3345342 +1     4     3     2
  C     2.56319875 +1  109.5900489 +1  100.3268888 +1     1     2     3
  C     1.42477776 +1   74.4535430 +1  -46.0621287 +1     6     1     2
  C     1.42361076 +1  107.8104090 +1  -67.4418241 +1     7     6     1
  C     1.42264691 +1  108.2651089 +1    1.2079665 +1     8     7     6
  C     1.42572608 +1  107.8066907 +1   -1.3385272 +1     9     8     7
  C     2.57773865 +1  109.0160646 +1   79.0052251 +1     1     2     6
  C     1.42609867 +1   74.0006105 +1  146.4615012 +1    11     1     2
  C     1.42170398 +1  108.0023652 +1  -67.4121683 +1    12    11     1
  C     1.42350550 +1  107.9562792 +1   -0.1269460 +1    13    12    11
  C     1.42149864 +1   74.4530462 +1 -114.4501089 +1    11     1    12
  H     1.09578364 +1   89.8710680 +1  117.9128576 +1     2     1     3
  H     1.07530795 +1  132.9118080 +1  119.5578611 +1     2     1    16
  H     1.09511567 +1  115.2704813 +1 -176.0305435 +1     3     2     4
  H     1.09474110 +1  118.7281329 +1 -176.5149521 +1     4     3     5
  H     1.07542295 +1  118.2042555 +1 -174.9594710 +1     5     4     3
  H     1.09567430 +1  117.4647781 +1 -137.9357820 +1     5     4    20
  H     1.07300736 +1  122.6296868 +1  122.6110157 +1     6     1     7
  H     1.07308975 +1  125.9746775 +1 -174.6687078 +1     7     6     8
  H     1.07372448 +1  125.7473040 +1 -174.9899110 +1     8     7     9
  H     1.07317818 +1  125.9855835 +1 -174.2526406 +1     9     8    10
  H     1.07262650 +1  125.6850304 +1 -172.5393953 +1    10     9     8
  H     1.07269968 +1  122.5865735 +1 -122.9889360 +1    11     1    15
  H     1.07266305 +1  125.9142518 +1 -173.5314040 +1    12    11    13
  H     1.07372318 +1  125.8571341 +1 -174.5595082 +1    13    12    14
  H     1.07304319 +1  125.8081867 +1 -173.7444568 +1    14    13    12
  H     1.07361898 +1  125.9481438 +1 -118.1027877 +1    15    11     1