Accuracy

sc_ncir   5896 Scandium NH2 CH3 I (Geo)

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    #  Species Formula
  5886 K(+)(H2O)5.I (Geo)H10O5KI
  5887 K(+)(H2O)5.IH10O5KI
  5888 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5889 K(I)O5NI (DUGHOC)C13H27NO5KI
  5890 Calcium monoiodide (Geo)CaI
  5891 Calcium monoiodideCaI
  5892 Ca(++)(H2O)5.IH10O5CaI
  5893 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5894 Scandium(I) iodideScI
  5895 Scandium(I) iodide (Geo)ScI
  5896 Scandium NH2 CH3 I (Geo) CH5NScI
  5897 Scandium(III) oxide iodideOScI
  5898 Scandium(III) oxide iodide (Geo)OScI
  5899 TiITiI
  5900 Titanium(I) iodide (Geo)TiI
  5901 Titanium(I) iodideTiI
  5902 Ti(III)Cp2I (PEMKOH) (Geo)C18H26TiI
  5903 Ti(III)Cp2I (PEMKOH)C18H26TiI
  5904 Vanadium(I) iodideVI
  5905 Vanadium(I) iodide (Geo)VI
  5906 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