Time stamp: Sun Jul 12 17:28:18 2020 HoF Errors: < 2 kcal/mol   < 5 kcal/mol   < 10 kcal/mol   < 20 kcal/mol   < 50 kcal/mol.   Geometries: 0: good, 100: bad

Comparison of Structures of 14 Scandium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 3.58 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 49.51 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   781  (JSmol)     0.0         3.7       48.1       28.1   71.0   Scandium (Sc) (ICSD 52411) hcp
   782  (JSmol)              -434.0     -431.5       23.5   12.2   catena-(tris(mu-2-Formato-O,O')-scandium) (SCFORM11)
   783  (JSmol)              -555.4     -512.6       16.1   14.4   catena(Aqua-hydroxo-malonato-scandium(iii) dihydrate) (AXMLSC)
   784  (JSmol)              -342.9     -408.0       38.9   12.1   Scandium(iii) trifluoride (ScF3)
   785  (JSmol)              -616.5     -580.4        8.6    7.9   tris(Guanidinium) hexafluoro-scandium(iii) (HEYRUZ)
   786  (JSmol)              -563.2     -432.5       26.8   41.9   catena-((mu-3-Methylphosphonato)-(mu-2-fluoro)-aqua-scandium) (UDEHOB)
   787  (JSmol)             -1692.7    -1572.1       19.9   33.9   Nona-aqua-scandium(iii) tris(trifluoromethanesulfonate) (NINMIG)
   788  (JSmol)  -221.2      -225.2     -217.3       53.2   33.2   Scandium(iii) trichloride (ScCl3)
   789  (JSmol)              -246.2     -231.3       24.0   14.9   fac-(1,3,5-Trimethyl-1,3,5-triazacyclohexane)-trichloro-scandium (JASWUW)
   790  (JSmol)              -365.4     -366.8       21.1   19.3   Trichloro-(2,5,8-trioxononane)-scandium (CORNIG)
   791  (JSmol)  -456.2      -447.0     -306.3       31.7   61.2   Scandium(iii) oxide (Sc2O3) (ICSD 41264)
   792  (JSmol)              -930.1        -.-       26.5    -.-   Thortveitite (Sc2Si2O7)
  1230  (JSmol)  -148.9      -149.4     -180.4       44.9   19.5   Scandium(iii) tribromide (ScBr3)
  1750  (JSmol)  -143.4      -143.9     -129.1       33.5   22.3   Scandium(iii) triiodide (ScI3)