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

sc(me)2shr   2846 Dimethyl scandium(III) thiol (Geo)

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    #  Species Formula
  2836 Scandium(I) fluorideFSc
  2837 Scandium(I) fluoride (Geo)FSc
  2838 Scandium(III) oxide fluorideOFSc
  2839 Scandium(III) oxide fluoride (Geo)OFSc
  2840 Scandium trifluorideF3Sc
  2841 Scandium(III) trifluoride (Geo)F3Sc
  2842 Scandium(III) tetrafluorideF4Sc
  2843 Scandium(II) tetrafluoride 2EF4Sc
  2844 Scandium(II) hexafluorideF6Sc
  2845 Scandium(II) hexafluoride 2T2gF6Sc
  2846 Dimethyl scandium(III) thiol (Geo) C2H7SSc
  2847 Sc(III)N6(3-) (BUQMOP) (Geo)C6N6S6Sc
  2848 Sc(III)N6(3-) (BUQMOP)C6N6S6Sc
  2849 Scandium(I) chlorideClSc
  2850 Scandium(I) chloride (Geo)ClSc
  2851 Scandium(III) oxide chlorideOClSc
  2852 Scandium(III) oxide chloride (Geo)OClSc
  2853 Sc(III)ClO5N(2+) (TUVXOX) (Geo)C12H23NO5ClSc
  2854 Sc(III)ClO5N(2+) (TUVXOX)C12H23NO5ClSc
  2855 Sc(III)O5Cl2(+) (WATJAC) (Geo)C10H20O5Cl2Sc
  2856 Sc(III)O5Cl2(+) (WATJAC)C10H20O5Cl2Sc


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
Dimethyl scandium(III) thiol
 <Sc-S> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.42697100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.24763229 +1  115.8053321 +1    0.0000000 +0     1     2     0
  C     2.24415473 +1  119.8460234 +1  179.9827829 +1     1     2     3
  H     1.34554183 +1  101.4467811 +1    0.0514971 +1     2     1     3
  H     1.06886593 +1  108.8557256 +1  116.6655019 +1     3     1     2
  H     1.06891535 +1  108.8785345 +1  119.4954108 +1     3     1     6
  H     1.06858309 +1  109.5427930 +1  120.2520957 +1     3     1     7
  H     1.06875417 +1  109.0753780 +1  121.8537468 +1     4     1     2
  H     1.06872860 +1  109.0790703 +1  119.9831246 +1     4     1     9
  H     1.07034834 +1  109.0034323 +1  119.9892232 +1     4     1    10