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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 17.07 kcal/mol, for 20 solids
Average unsigned error in PM6 HoF: 67.83 kcal/mol, for 20 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
728 (JSmol) 0.0 36.0 -135.7 60.8 62.8 Titanium (Ti) (ICSD 653280) hcp
729 (JSmol) -225.6 -208.3 -229.3 26.5 22.5 Anatase (TiO2)
730 (JSmol) -225.6 -216.7 -229.8 17.7 21.2 Brookite (TiO2)
731 (JSmol) -225.6 -212.9 -230.3 17.4 20.6 Rutile (TiO2)
732 (JSmol) -399.3 -380.5 -373.5 23.7 28.3 Lithium titanium oxide (Li2TiO3) (ICSD 15150)
733 (JSmol) -378.0 -351.7 8.3 24.0 Ti2(C2O4)O3(H2O)3)
734 (JSmol) -594.1 -588.5 16.8 22.1 Aqua titanium(III) EDTA hydrate ((YUCMAK)
735 (JSmol) -191.6 -185.4 12.0 44.0 Titanium(iv) nitrate (Ti(NO3)4)
736 (JSmol) -343.0 -432.1 19.4 64.6 Titanium(iii) fluoride (TiF3)
737 (JSmol) -394.2 -401.9 -482.2 30.9 69.7 Titanium(iv) fluoride (TiF4)
738 (JSmol) -559.1 -534.1 28.9 36.9 bis(Guanidinium) hexafluoro-titanium (KOYXOL)
739 (JSmol) -375.9 -378.9 -354.8 19.8 16.0 Ilmenite (MgTiO3)
740 (JSmol) -519.3 -536.7 -454.0 17.8 18.3 Magnesium titanate (Mg2TiO4) (ICSD 549417)
741 (JSmol) -383.7 -378.7 9.9 20.3 Titanium(iv) oxosulfate (TiO(SO4))
742 (JSmol) -441.0 -401.5 13.4 26.5 Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
743 (JSmol) -480.0 -432.7 9.7 10.0 Tris(Acetylacetonato) titanium(iv) perchlorate (TIACPC)
744 (JSmol) -122.7 -111.9 -162.8 19.1 47.7 Titanium(ii) dichloride (TiCl2) (ICSD 23177)
745 (JSmol) -172.3 -152.5 -164.0 7.4 51.6 Titanium(iii) trichloride (TiCl3)
746 (JSmol) -731.4 -516.2 16.8 11.6 Titanium(iii) perchlorate-hexa-urea complex (TIUERA)
747 (JSmol) -181.4 -143.2 25.4 36.5 Pyridinium (h5-cyclopentadienyl)-tetrachloro-titanium (ICESEO)
748 (JSmol) -296.6 -265.2 15.0 23.2 bis(Tetraethylammonium) tetrachloro-sulfido-titanium (GERHAM10)
749 (JSmol) -334.4 -274.1 23.9 23.1 bis(Pyridinium) isopropoxy-pentachloro-titanium(iv) (ZUMMUP)
750 (JSmol) -663.6 -629.4 11.6 13.9 18-Crown-6 oxonium clathrate aqua-pentachloro-titanium (SEPJEC)
751 (JSmol) -359.6 -308.3 27.0 37.3 bis(Dimethylammonium) hexachloro-titanate (BARMAJ)
752 (JSmol) -420.4 -456.7 12.4 29.5 Na3(TiCl6)
753 (JSmol) -584.1 -554.9 18.0 14.9 Dichloro-(15-crown-5)-titanium tetrachloro-aluminium (YARSUF)
754 (JSmol) -457.5 -439.4 14.6 11.6 Perovskite (CaTiO3)
755 (JSmol) -648.7 -635.1 9.8 10.0 Titanite (CaTiSiO5)
756 (JSmol) -363.5 -340.7 -429.0 27.7 16.8 Titanium(iii) oxide (Ti2O3) (ICSD 9646)
757 (JSmol) -587.8 -579.5 -644.4 25.4 16.9 Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
845 (JSmol) -324.0 -324.4 -175.7 25.3 45.0 Manganese titanate (MnTiO3) (ICSD 60006)
874 (JSmol) -297.9 -286.9 -285.9 22.2 32.4 Iron titanate (FeTiO3) (ICSD 153492)
1139 (JSmol) -96.1 -105.7 -210.8 21.5 20.6 Titanium(ii) dibromide (TiBr2) (ICSD 26078)
1165 (JSmol) -131.1 -139.4 -223.4 7.0 34.1 Titanium(iii) bromide (TiBr3)
1172 (JSmol) -147.4 -147.3 -192.1 28.9 56.8 Titanium(iv) bromide (TiBr4)
1686 (JSmol) -111.0 -224.5 39.2 44.4 Titanium(iii) iodide (TiI3)
1709 (JSmol) -89.8 -114.1 -216.1 26.8 35.2 Titanium(iv) tetraiodide (TiI4) (ICSD 39820)
1721 (JSmol) -125.3 -177.3 11.8 42.8 tetrakis(Acetonitrile)-di-iodo-titanium tri-iodide (KADVIU)
1804 (JSmol) -396.7 -410.7 -606.9 10.6 31.1 Barium titanate (BaTiO3)
1805 (JSmol) -1019.1 -1117.8 15.4 10.7 Benitoite ((BaO)(TiO2)(SiO2)3)