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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 4.32 kcal/mol, for 5 solids
Average unsigned error in PM6 HoF: 52.61 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
   716   (JSmol)     0.0         4.4       49.8       28.1   70.6  Scandium (Sc) (ICSD 52411) hcp
   717   (JSmol)              -426.7     -420.8        6.4   12.0  catena-(tris(mu-2-Formato-O,O')-scandium) (SCFORM11)
   718   (JSmol)              -549.4     -495.0        8.2   14.2  catena(Aqua-hydroxo-malonato-scandium(iii) dihydrate) (AXMLSC)
   719   (JSmol)              -347.5     -405.1       40.8   12.2  Scandium(iii) trifluoride (ScF3)
   720   (JSmol)              -565.9     -558.8       22.3   12.8  tris(Guanidinium) hexafluoro-scandium(iii) (HEYRUZ)
   721   (JSmol)              -563.9     -429.6       25.6   40.7  catena-((mu-3-Methylphosphonato)-(mu-2-fluoro)-aqua-scandium) (UDEHOB)
   722   (JSmol)             -1681.7    -1524.3       13.0   20.2  Nona-aqua-scandium(iii) tris(trifluoromethanesulfonate) (NINMIG)
   723   (JSmol)  -221.2      -218.8     -211.7       45.1   23.5  Scandium(iii) trichloride (ScCl3)
   724   (JSmol)              -252.8     -229.5       17.6   13.7  fac-(1,3,5-Trimethyl-1,3,5-triazacyclohexane)-trichloro-scandium (JASWUW)
   725   (JSmol)              -362.4     -363.5       16.2   18.1  Trichloro-(2,5,8-trioxononane)-scandium (CORNIG)
   726   (JSmol)  -456.2      -445.6     -301.2       28.1   61.5  Scandium(iii) oxide (Sc2O3) (ICSD 41264)
   727   (JSmol)              -924.4     -793.3       16.8   24.0  Thortveitite (Sc2Si2O7)
  1164   (JSmol)  -148.9      -152.8     -174.7       44.5   19.1  Scandium(iii) tribromide (ScBr3)
  1685   (JSmol)  -143.4      -143.2     -120.5       32.8    0.0  Scandium(iii) triiodide (ScI3)