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

sc_ncir   5897 Scandium NH2 CH3 I (Geo)

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    #  Species Formula
  5887 K(+)(H2O)5.I (Geo)H10O5KI
  5888 K(+)(H2O)5.IH10O5KI
  5889 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5890 K(I)O5NI (DUGHOC)C13H27NO5KI
  5891 Calcium monoiodide (Geo)CaI
  5892 Calcium monoiodideCaI
  5893 Ca(++)(H2O)5.IH10O5CaI
  5894 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5895 Scandium(I) iodideScI
  5896 Scandium(I) iodide (Geo)ScI
  5897 Scandium NH2 CH3 I (Geo) CH5NScI
  5898 Scandium(III) oxide iodideOScI
  5899 Scandium(III) oxide iodide (Geo)OScI
  5900 TiITiI
  5901 Titanium(I) iodide (Geo)TiI
  5902 Titanium(I) iodideTiI
  5903 Ti(III)Cp2I (PEMKOH) (Geo)C18H26TiI
  5904 Ti(III)Cp2I (PEMKOH)C18H26TiI
  5905 Vanadium(I) iodideVI
  5906 Vanadium(I) iodide (Geo)VI
  5907 Vanadium(V) iodide dioxideO2VI


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 PM7
Scandium NH2 CH3 I
 <Sc-N> <Sc-C><> <Sc-I> GR=B88_LYP
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.98100000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.18600000 +1  128.5510455 +1    0.0000000 +0     1     2     0
  I     2.75000000 +1  111.8302466 +1  179.7730190 +1     1     2     3
  H     0.99251172 +1  124.3334157 +1 -179.6168424 +1     2     1     3
  H     0.99068488 +1  125.1102229 +1    0.2375519 +1     2     1     3
  H     1.07427083 +1  109.9782045 +1 -175.8564235 +1     3     1     2
  H     1.07338355 +1  109.4698704 +1   64.1722218 +1     3     1     2
  H     1.07310670 +1  109.9033199 +1  -55.5887027 +1     3     1     2