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 40 Titanium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 17.29 kcal/mol, for 20 solids
Average unsigned error in PM6-D3H4 HoF: 75.20 kcal/mol, for 20 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
796 (JSmol) 0.0 35.3 -137.0 60.5 62.8 Titanium (Ti) (ICSD 653280) hcp
797 (JSmol) -225.6 -209.9 -232.0 27.2 21.9 Anatase (TiO2)
798 (JSmol) -225.6 -217.3 -233.6 18.6 20.7 Brookite (TiO2)
799 (JSmol) -225.6 -216.1 -233.8 17.2 21.2 Rutile (TiO2)
800 (JSmol) -399.3 -380.9 -381.0 25.0 26.9 Lithium titanium oxide (Li2TiO3) (ICSD 15150)
801 (JSmol) -380.9 -363.3 10.3 23.3 Ti2(C2O4)O3(H2O)3)
802 (JSmol) -598.0 -605.5 15.1 22.4 Aqua titanium(III) EDTA hydrate ((YUCMAK)
803 (JSmol) -192.7 -192.6 21.4 44.2 Titanium(iv) nitrate (Ti(NO3)4)
804 (JSmol) -343.0 -315.6 -436.6 23.8 64.9 Titanium(iii) fluoride (TiF3)
805 (JSmol) -394.2 -407.0 -488.4 40.3 69.6 Titanium(iv) fluoride (TiF4)
806 (JSmol) -588.6 -540.5 20.3 44.1 bis(Guanidinium) hexafluoro-titanium (KOYXOL)
807 (JSmol) -375.9 -378.1 -360.8 20.2 16.0 Ilmenite (MgTiO3)
808 (JSmol) -519.3 -460.7 93.1 17.4 Magnesium titanate (Mg2TiO4) (ICSD 549417)
809 (JSmol) -384.4 -385.9 13.6 20.1 Titanium(iv) oxosulfate (TiO(SO4))
810 (JSmol) -449.9 -409.7 29.8 28.3 Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
811 (JSmol) -489.0 -432.8 11.2 11.4 Tris(Acetylacetonato) titanium(iv) perchlorate (TIACPC)
812 (JSmol) -122.7 -109.9 -168.1 19.7 47.8 Titanium(ii) dichloride (TiCl2) (ICSD 23177)
813 (JSmol) -172.3 -150.2 -167.4 8.2 51.6 Titanium(iii) trichloride (TiCl3)
814 (JSmol) -820.8 -644.1 29.5 54.2 Titanium(iii) perchlorate-hexa-urea complex (TIUERA)
815 (JSmol) -180.3 -162.9 29.7 36.1 Pyridinium (h5-cyclopentadienyl)-tetrachloro-titanium (ICESEO)
816 (JSmol) -298.0 -229.2 14.2 30.3 bis(Tetraethylammonium) tetrachloro-sulfido-titanium (GERHAM10)
817 (JSmol) -335.1 -293.6 25.1 23.4 bis(Pyridinium) isopropoxy-pentachloro-titanium(iv) (ZUMMUP)
818 (JSmol) -665.2 -643.8 14.0 16.5 18-Crown-6 oxonium clathrate aqua-pentachloro-titanium (SEPJEC)
819 (JSmol) -359.6 -299.3 27.0 44.5 bis(Dimethylammonium) hexachloro-titanate (BARMAJ)
820 (JSmol) -421.6 -472.1 11.3 29.5 Na3(TiCl6)
821 (JSmol) -585.2 -572.2 20.4 15.3 Dichloro-(15-crown-5)-titanium tetrachloro-aluminium (YARSUF)
822 (JSmol) -456.1 -447.3 14.5 11.6 Perovskite (CaTiO3)
823 (JSmol) -652.6 -644.2 10.1 10.0 Titanite (CaTiSiO5)
824 (JSmol) -363.5 -342.2 -435.8 28.6 16.8 Titanium(iii) oxide (Ti2O3) (ICSD 9646)
825 (JSmol) -587.8 -579.3 -652.1 25.2 16.2 Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
913 (JSmol) -324.0 -323.8 -183.7 25.4 46.1 Manganese titanate (MnTiO3) (ICSD 60006)
942 (JSmol) -297.9 -285.9 -293.5 20.7 34.5 Iron titanate (FeTiO3) (ICSD 153492)
1209 (JSmol) -96.1 -105.6 -215.0 21.4 20.5 Titanium(ii) dibromide (TiBr2) (ICSD 26078)
1235 (JSmol) -131.1 -135.4 -262.8 8.2 57.4 Titanium(iii) bromide (TiBr3)
1242 (JSmol) -147.4 -147.3 -258.3 29.0 66.5 Titanium(iv) bromide (TiBr4)
1758 (JSmol) -107.0 -234.1 41.4 45.8 Titanium(iii) iodide (TiI3)
1782 (JSmol) -89.8 -106.8 -226.0 29.9 35.2 Titanium(iv) tetraiodide (TiI4) (ICSD 39820)
1794 (JSmol) -104.0 -201.2 19.8 50.7 tetrakis(Acetonitrile)-di-iodo-titanium tri-iodide (KADVIU)
1870 (JSmol) -396.7 -412.7 -632.0 10.6 55.5 Barium titanate (BaTiO3)
1872 (JSmol) -1018.8 -1134.4 15.3 12.0 Benitoite ((BaO)(TiO2)(SiO2)3)