Time stamp: Sun Jul 12 17:28:18 2020 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: 13.35 kcal/mol, for 20 solids
Average unsigned error in PM6-D3H4 HoF: 75.22 kcal/mol, for 20 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   793  (JSmol)     0.0        35.3     -137.0       60.7   62.9   Titanium (Ti) (ICSD 653280) hcp
   794  (JSmol)  -225.6      -209.3     -232.0       26.4   21.9   Anatase (TiO2)
   795  (JSmol)  -225.6      -217.2     -233.6       18.4   20.6   Brookite (TiO2)
   796  (JSmol)  -225.6      -216.3     -233.8       17.2   21.2   Rutile (TiO2)
   797  (JSmol)  -399.3      -380.5     -381.0       25.1   26.8   Lithium titanium oxide (Li2TiO3) (ICSD 15150)
   798  (JSmol)              -380.9     -363.2       10.3   24.2   Ti2(C2O4)O3(H2O)3)
   799  (JSmol)              -596.5     -606.0       15.0   22.7   Aqua titanium(III) EDTA hydrate ((YUCMAK)
   800  (JSmol)              -192.7     -192.6       21.4   44.0   Titanium(iv) nitrate (Ti(NO3)4)
   801  (JSmol)  -343.0      -315.7     -436.6       23.6   64.9   Titanium(iii) fluoride (TiF3)
   802  (JSmol)  -394.2      -401.8     -488.4       34.5   69.6   Titanium(iv) fluoride (TiF4)
   803  (JSmol)              -590.5     -540.9       20.3   44.5   bis(Guanidinium) hexafluoro-titanium (KOYXOL)
   804  (JSmol)  -375.9      -378.5     -360.8       20.3   16.0   Ilmenite (MgTiO3)
   805  (JSmol)  -519.3      -535.2     -460.7       21.7   17.4   Magnesium titanate (Mg2TiO4) (ICSD 549417)
   806  (JSmol)              -383.9     -385.9       13.3   20.1   Titanium(iv) oxosulfate (TiO(SO4))
   807  (JSmol)              -443.0     -409.7       19.2   28.3   Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
   808  (JSmol)              -486.4     -432.5       11.3   11.2   Tris(Acetylacetonato) titanium(iv) perchlorate (TIACPC)
   809  (JSmol)  -122.7      -110.3     -168.1       18.6   47.8   Titanium(ii) dichloride (TiCl2) (ICSD 23177)
   810  (JSmol)  -172.3      -150.1     -167.4        8.2   51.6   Titanium(iii) trichloride (TiCl3)
   811  (JSmol)              -803.0     -552.9       29.9   39.3   Titanium(iii) perchlorate-hexa-urea complex (TIUERA)
   812  (JSmol)              -179.0     -163.0       29.7   36.5   Pyridinium (h5-cyclopentadienyl)-tetrachloro-titanium (ICESEO)
   813  (JSmol)              -295.2     -229.1       14.2   30.2   bis(Tetraethylammonium) tetrachloro-sulfido-titanium (GERHAM10)
   814  (JSmol)              -328.9     -291.5       25.2   21.4   bis(Pyridinium) isopropoxy-pentachloro-titanium(iv) (ZUMMUP)
   815  (JSmol)              -663.9     -643.7       14.4   15.6   18-Crown-6 oxonium clathrate aqua-pentachloro-titanium (SEPJEC)
   816  (JSmol)              -350.1     -299.0       27.1   44.5   bis(Dimethylammonium) hexachloro-titanate (BARMAJ)
   817  (JSmol)              -421.7     -472.1       12.3   29.5   Na3(TiCl6)
   818  (JSmol)              -584.4     -572.3       20.5   15.5   Dichloro-(15-crown-5)-titanium tetrachloro-aluminium (YARSUF)
   819  (JSmol)              -456.5     -447.3       14.5   11.6   Perovskite (CaTiO3)
   820  (JSmol)              -652.7     -644.2       10.1   10.0   Titanite (CaTiSiO5)
   821  (JSmol)  -363.5      -340.8     -435.8       28.1   16.8   Titanium(iii) oxide (Ti2O3) (ICSD 9646)
   822  (JSmol)  -587.8      -578.6     -652.1       25.2   16.2   Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
   910  (JSmol)  -324.0      -323.7     -183.2       25.4   46.3   Manganese titanate (MnTiO3) (ICSD 60006)
   939  (JSmol)  -297.9      -286.1     -293.5       21.3   34.5   Iron titanate (FeTiO3) (ICSD 153492)
  1205  (JSmol)   -96.1      -105.7     -215.0       21.4   20.6   Titanium(ii) dibromide (TiBr2) (ICSD 26078)
  1231  (JSmol)  -131.1      -135.4     -262.8        8.3   57.4   Titanium(iii) bromide (TiBr3)
  1238  (JSmol)  -147.4      -146.5     -258.3       29.0   66.5   Titanium(iv) bromide (TiBr4)
  1751  (JSmol)              -106.9     -234.2       41.3   45.8   Titanium(iii) iodide (TiI3)
  1775  (JSmol)   -89.8      -106.8     -226.0       30.9   35.2   Titanium(iv) tetraiodide (TiI4) (ICSD 39820)
  1787  (JSmol)              -109.6     -201.8       18.3   50.8   tetrakis(Acetonitrile)-di-iodo-titanium tri-iodide (KADVIU)
  1862  (JSmol)  -396.7      -411.9     -631.9       10.6   55.5   Barium titanate (BaTiO3)
  1864  (JSmol)             -1018.5    -1134.4       15.3   12.0   Benitoite ((BaO)(TiO2)(SiO2)3)