Accuracy

Zr(IV)(Cp)2C4 (CPDZRA)   4641 Zr(IV)(Cp)2C4 (CPDZRA)

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    #  Species Formula
  4631 Yttrium dichloride, dimerCl4Y2
  4632 Zirconium, atomZr
  4633 Zirconium, anionZr
  4634 Zirconium hydrideHZr
  4635 ZrH4H4Zr
  4636 ZrH4 (Geo)H4Zr
  4637 Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)C6H18Zr
  4638 Zr(IV)(Me)6(2-) (JAMWOJ)C6H18Zr
  4639 Bicyclopentadienyl dimethyl zirconiumC12H16Zr
  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)6H18N6Zr
  4651 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