Time stamp: Thu Mar 11 08:55:57 2021
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
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 3.67 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 49.49 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
784 (JSmol) 0.0 3.3 48.1 28.1 71.0 Scandium (Sc) (ICSD 52411) hcp
785 (JSmol) -435.4 -431.5 23.5 12.2 catena-(tris(mu-2-Formato-O,O')-scandium) (SCFORM11)
786 (JSmol) -554.2 -514.0 16.1 18.2 catena(Aqua-hydroxo-malonato-scandium(iii) dihydrate) (AXMLSC)
787 (JSmol) -343.3 -408.0 38.7 12.2 Scandium(iii) trifluoride (ScF3)
788 (JSmol) -611.2 -580.8 8.4 6.7 tris(Guanidinium) hexafluoro-scandium(iii) (HEYRUZ)
789 (JSmol) -564.3 -432.1 26.8 42.0 catena-((mu-3-Methylphosphonato)-(mu-2-fluoro)-aqua-scandium) (UDEHOB)
790 (JSmol) -1687.9 -1574.7 19.9 32.3 Nona-aqua-scandium(iii) tris(trifluoromethanesulfonate) (NINMIG)
791 (JSmol) -221.2 -225.2 -217.5 53.2 33.7 Scandium(iii) trichloride (ScCl3)
792 (JSmol) -246.8 -231.3 24.0 15.0 fac-(1,3,5-Trimethyl-1,3,5-triazacyclohexane)-trichloro-scandium (JASWUW)
793 (JSmol) -365.4 -366.9 21.1 19.1 Trichloro-(2,5,8-trioxononane)-scandium (CORNIG)
794 (JSmol) -456.2 -446.6 -306.3 31.9 61.2 Scandium(iii) oxide (Sc2O3) (ICSD 41264)
795 (JSmol) -929.7 -.- 25.4 -.- Thortveitite (Sc2Si2O7)
1234 (JSmol) -148.9 -148.5 -180.4 45.1 19.5 Scandium(iii) tribromide (ScBr3)
1757 (JSmol) -143.4 -144.4 -129.1 35.0 22.3 Scandium(iii) triiodide (ScI3)