Accuracy

zn(ii)o3s2 (gayzip)   3750 Zn(II)O3S2 (GAYZIP)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  3740 Zinc(II) (EDTA)C10H12N2O8Zn
  3741 Zinc(II) (EDTA) (Geo)C10H12N2O8Zn
  3742 H3Zn(Ox)3C6H3O12Zn
  3743 H3Zn(Ox)3 (Geo)C6H3O12Zn
  3744 Zn(CH2SiMe3)2C8H22Si2Zn
  3745 Zn[N(SiMe3)2]2C12H36N2Si4Zn
  3746 Zinc sulfideSZn
  3747 Zn(II)S2N2 (XUSTAG) (Geo)C4H12N2S2Zn
  3748 Zn(II)S2N2 (XUSTAG)C4H12N2S2Zn
  3749 Zn(II)O3S2 (GAYZIP) (Geo)C4H6N2O5S2Zn
  3750 Zn(II)O3S2 (GAYZIP) C4H6N2O5S2Zn
  3751 [Zn(CH3S)3](-)C3H9S3Zn
  3752 [Zn(CH3S)3](-) (Geo)C3H9S3Zn
  3753 [Zn(CH3S)4](=)C4H12S4Zn
  3754 Zn(II)S4O2 (TEDVIH) (Geo)C12H22O2S4Zn
  3755 Zn(II)S4O2 (TEDVIH)C12H22O2S4Zn
  3756 Zn(II)N2CCl (CLPDZN) (Geo)C11H23N2ClZn
  3757 Zn(II)O3NCl (CEAMZN) (Geo)C6H14NO3ClZn
  3758 Zn(II)O3NCl (CEAMZN)C6H14NO3ClZn
  3759 Zinc dichloride, cationCl2Zn
  3760 Zinc dichlorideCl2Zn


ΔHf: -241.1 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
Zn(II)O3S2 (GAYZIP)
 H=-241.1 HR=PW91D
 Zn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.32075639 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.01093361 +1   85.6613570 +1    0.0000000 +0     1     2     0
  O     2.22651061 +1  157.5991311 +1   16.3758874 +1     1     2     3
  O     2.02747594 +1  109.3455272 +1  102.2537791 +1     1     2     4
  O     2.23993317 +1  144.2545361 +1  115.9775765 +1     5     1     2
  N     2.66776566 +1  120.6327583 +1   -4.2634944 +1     2     1     3
  N     2.64851346 +1   92.8481819 +1   -4.8625661 +1     6     5     1
  C     1.25227627 +1  123.4171281 +1    3.4827297 +1     3     1     2
  C     1.32678608 +1   31.2386581 +1    3.1122029 +1     7     2     1
  C     1.21387528 +1   24.9270090 +1   -0.0907171 +1     6     5     8
  C     1.32541555 +1   63.2449024 +1    0.0057746 +1     8     6     5
  H     1.00551270 +1   92.3642423 +1 -179.6227998 +1     7     2    10
  H     1.01792175 +1  151.1767706 +1  179.9453234 +1     7     2    13
  H     1.00510919 +1  123.8458202 +1 -179.4225154 +1     8    12     6
  H     1.01907270 +1   56.5355456 +1 -179.8632016 +1     8     6    11
  H     0.98376982 +1   99.4387695 +1  -28.6094840 +1     4     1     2
  H     0.98213001 +1   94.5301505 +1  104.8061351 +1     4     1    17
  S     1.68878741 +1  123.8348623 +1 -179.8781067 +1    12     8     6
  O     1.21282441 +1  130.2474628 +1  177.9558374 +1     9     3     1