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)