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 26 Lanthanum-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 17.50 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 798.63 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1893  (JSmol)              -432.9     -570.1       13.1   60.9   (15-Crown-5)-trichloro-lanthanum(iii) (YICCES)
  1894  (JSmol)             -1199.2     -486.6       21.8   25.2   Ammonium lanthanum sulfate (ICSD 20895)
  1895  (JSmol)             -1369.1    -1536.7       24.8   36.3   Catena benzoic acid phosphate water lanthanum(iii) complex (DEJVAQ)
  1896  (JSmol)              -561.9     -682.1       15.6   15.9   La Complex Sparkle (HETALA11)
  1897  (JSmol)               143.6      -92.7       12.3   12.2   La Complex Sparkle (HINKAQ)
  1898  (JSmol)               -44.7     -198.9       20.6   17.7   La Complex Sparkle (HUFQOO)
  1899  (JSmol)              -277.9     -424.3       17.9   13.4   La Complex Sparkle (SUZXIU)
  1900  (JSmol)              -133.6     -255.8       15.3   14.5   La Complex Sparkle (TEQBOG)
  1901  (JSmol)              -674.0     -730.9       28.9   17.9   La Complex Sparkle (YIVZIM)
  1902  (JSmol)     0.0        16.0    -1140.3       58.0   67.8   Lanthanum (La) (ICSD 641382) hcp
  1903  (JSmol)              -471.0    -1119.3       15.4   91.8   Lanthanum phosphate (LaPO4) (ICSD 79747)
  1904  (JSmol)              -257.6    -1088.0       43.7    -.-   Lanthanum(iii) hydroxide (La(OH)3) (ICSD 548159)
  1905  (JSmol)  -299.8      -302.5     -552.4       71.1   55.1   Lanthanum(iii) nitrate (La(NO2)3) (ICSD 281587)
  1906  (JSmol)  -256.3      -241.6     -681.3       17.5   60.3   Lanthanum(iii) trichloride (LaCl3)
  1907  (JSmol)              -362.5    -1171.9       16.2   68.8   Lanthanum(iii) trifluoride (LaF3)
  1908  (JSmol)             -1558.6    -1805.2       21.3   71.2   Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
  1909  (JSmol)              -299.6      -35.1       25.7   21.3   cis-tetrakis(Triaza-tris(s-homobenzene)-N,N',N'')-lanthanum triperchlorate acetonitrile solvate (DEGDEY)
  1910  (JSmol)              -371.8     -368.0       29.9   24.3   tris(1-Ethyl-3-methylimidazolium) hexachlorolanthanate (UFAXAA)
  1911  (JSmol)              -182.4     -911.8       70.5   90.6   Lanthanum(iii) tribromide (LaBr3)
  1912  (JSmol)              -340.9     -157.0       24.4   34.3   Acetonitrile)-(tris((2-pyrazinyl)methyl)amine)-tri-iodo-lanthanum(iii) acetonitrile solvate (EFUBAI)
  1913  (JSmol)  -159.9      -175.8     -708.1       31.8   77.0   Lanthanum(iii) triiodide (LaI3)
  1914  (JSmol)              -762.7    -1618.3       14.7   62.5   Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
  1915  (JSmol)  -428.7      -390.6    -2055.8       29.2   87.3   Lanthanum(iii) oxide (La2O3) (ICSD 56771)
  1916  (JSmol)             -1413.3    -1885.4       44.7   38.9   Lanthanum(iii) sulfate nonahydrate (La2(SO4)3 9(H2O)) (ICSD 1408775)
  1917  (JSmol)              -100.4     -474.4       12.0   11.5   Trilithium dilanthanum nitrate trihydrate (ICSD 39514)
  1918  (JSmol)              -759.3     -789.2       27.9   22.1   Dibromo-bis(diglyme-O,O',O'')-lanthanum(iii) tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) (RIGYUB)