Accuracy

Zr(IV)(Cp)2ClOS (BUWMAH)   4677 Zr(IV)(Cp)2ClOS (BUWMAH)

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    #  Species Formula
  4667 Zirconium tetrafluoride (Geo)F4Zr
  4668 Zirconium hexafluoride, dianion (Geo)F6Zr
  4669 Zr(CH2Si(Me)3)4C16H44Si4Zr
  4670 Zr(II)(Cp)2P2 (FICZEW) (Geo)C16H28P2Zr
  4671 Zirconium chlorideClZr
  4672 Zirconium(I) chlorideClZr
  4673 Zirconium(I) chloride (Geo)ClZr
  4674 Zr(IV)(Cp)2O2Cl (CUBZOO) (Geo)C10H10NO3ClZr
  4675 Zr(IV)(Cp)2O2Cl (CUBZOO)C10H10NO3ClZr
  4676 Zr(IV)(Cp)2ClOS (BUWMAH) (Geo)C13H16NOSClZr
  4677 Zr(IV)(Cp)2ClOS (BUWMAH) C13H16NOSClZr
  4678 Zirconium dichlorideCl2Zr
  4679 Bicyclopentadienyl zirconium dichlorideC10H10Cl2Zr
  4680 Zr(IV)(Cp)2Cl2 (CPDCZR) (Geo)C10H10Cl2Zr
  4681 Zirconium(IV) oxide dichlorideOCl2Zr
  4682 Zirconium(IV) oxide dichloride (Geo)OCl2Zr
  4683 Zirconium trichlorideCl3Zr
  4684 Methyl zirconium(IV) trichloride (Geo)CH3Cl3Zr
  4685 Zirconium tetrachlorideCl4Zr
  4686 Zirconium tetrachloride (Geo)Cl4Zr
  4687 Zr(IV)N2Cl4 (FAZXEJ) (Geo)C4H6N2Cl4Zr


ΔHf: -127.8 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)2ClOS (BUWMAH)
 H=-127.8 HR=PW91D
 Zr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.40414855 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     4.44072021 +1   90.3338338 +1    0.0000000 +0     1     2     0
  O     1.99517244 +1  109.0313948 +1    0.7078018 +1     1     2     3
  C     1.29083520 +1  179.9961297 +1    1.6103819 +1     4     1     2
  N     1.36577065 +1  113.6761029 +1  176.3671633 +1     5     4     1
  C     2.51703138 +1  125.8423643 +1  131.3563920 +1     1     2     4
  C     1.46331645 +1  123.1139200 +1    3.7766359 +1     6     5     4
  C     1.42597163 +1   74.8239140 +1  -98.7716112 +1     7     1     2
  C     1.42466424 +1  108.0972558 +1   66.2853545 +1     9     7     1
  C     1.42473068 +1  107.9910530 +1    1.1803359 +1    10     9     7
  C     1.43136115 +1   73.8616946 +1  114.0971176 +1     7     1     9
  C     2.51635818 +1  126.8831900 +1   98.9763997 +1     1     2     7
  C     1.42541137 +1   74.9222449 +1   94.7154874 +1    13     1     2
  C     1.42418178 +1  108.0949491 +1  -66.2168442 +1    14    13     1
  C     1.42482244 +1  108.0143468 +1   -1.2722954 +1    15    14    13
  C     1.43155380 +1   73.8308987 +1 -114.0582171 +1    13     1    14
  H     2.12256457 +1  147.6301493 +1 -164.5616494 +1     6     5     8
  H     1.77855333 +1   65.7118025 +1   -1.6915159 +1    18     6     5
  H     1.79740917 +1   65.1308222 +1  -66.6018892 +1    18     6    19
  H     1.10508742 +1  110.5022010 +1 -121.0710660 +1     8     6     5
  H     1.10645821 +1  112.0739735 +1  119.8651268 +1     8     6    21
  H     1.10513376 +1  110.5821520 +1  119.9317866 +1     8     6    22
  H     1.07320780 +1  124.9435463 +1  122.4380640 +1     7     1    12
  H     1.07409272 +1  126.1998762 +1  174.3533573 +1     9     7    10
  H     1.07690246 +1  125.9464494 +1  175.6872165 +1    10     9    11
  H     1.07884841 +1  125.7443239 +1  174.3858059 +1    11    10     9
  H     1.07431102 +1  125.7638040 +1  119.1184238 +1    12     7     1
  H     1.07305975 +1  125.0048012 +1 -122.4135230 +1    13     1    17
  H     1.07425303 +1  126.2467397 +1 -174.5790935 +1    14    13    15
  H     1.07710122 +1  125.9557346 +1 -175.8143406 +1    15    14    16
  H     1.07881460 +1  125.7023870 +1 -174.3083070 +1    16    15    14
  H     1.07418506 +1  125.7010577 +1 -119.2265635 +1    17    13     1
  C     1.10577666 +1   35.4042598 +1   36.9589324 +1    20    18     6