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 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: 17.99 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 798.64 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1901 (JSmol) -435.1 -570.5 13.0 61.7 (15-Crown-5)-trichloro-lanthanum(iii) (YICCES)
1902 (JSmol) -371.8 -485.2 21.9 25.0 Ammonium lanthanum sulfate (ICSD 20895)
1903 (JSmol) -1375.3 -1536.5 24.8 36.9 Catena benzoic acid phosphate water lanthanum(iii) complex (DEJVAQ)
1904 (JSmol) -560.1 -679.1 15.6 16.2 La Complex Sparkle (HETALA11)
1905 (JSmol) 143.5 -93.7 12.2 13.7 La Complex Sparkle (HINKAQ)
1906 (JSmol) -45.1 -198.9 20.5 17.7 La Complex Sparkle (HUFQOO)
1907 (JSmol) -278.2 -424.5 17.8 13.3 La Complex Sparkle (SUZXIU)
1908 (JSmol) -134.9 -254.2 15.3 15.5 La Complex Sparkle (TEQBOG)
1909 (JSmol) -677.4 -728.4 28.9 18.6 La Complex Sparkle (YIVZIM)
1910 (JSmol) 0.0 16.1 -1140.3 58.0 67.8 Lanthanum (La) (ICSD 641382) hcp
1911 (JSmol) -496.0 -1119.4 30.8 91.9 Lanthanum phosphate (LaPO4) (ICSD 79747)
1912 (JSmol) -256.8 -1088.4 43.8 -.- Lanthanum(iii) hydroxide (La(OH)3) (ICSD 548159)
1913 (JSmol) -299.8 -304.6 -552.4 71.1 55.1 Lanthanum(iii) nitrate (La(NO2)3) (ICSD 281587)
1914 (JSmol) -256.3 -241.2 -681.3 17.9 60.3 Lanthanum(iii) trichloride (LaCl3)
1915 (JSmol) -362.8 -1171.9 16.2 68.8 Lanthanum(iii) trifluoride (LaF3)
1916 (JSmol) -1560.5 -1805.9 21.5 71.4 Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
1917 (JSmol) -298.6 -40.2 25.7 21.8 cis-tetrakis(Triaza-tris(s-homobenzene)-N,N',N'')-lanthanum triperchlorate acetonitrile solvate (DEGDEY)
1918 (JSmol) -371.8 -369.1 29.9 22.9 tris(1-Ethyl-3-methylimidazolium) hexachlorolanthanate (UFAXAA)
1919 (JSmol) -182.1 -911.8 70.6 90.6 Lanthanum(iii) tribromide (LaBr3)
1920 (JSmol) -342.3 -157.2 24.4 34.4 Acetonitrile)-(tris((2-pyrazinyl)methyl)amine)-tri-iodo-lanthanum(iii) acetonitrile solvate (EFUBAI)
1921 (JSmol) -159.9 -175.9 -708.1 31.8 77.0 Lanthanum(iii) triiodide (LaI3)
1922 (JSmol) -763.7 -1618.3 18.2 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
1923 (JSmol) -428.7 -390.7 -2055.8 29.0 87.3 Lanthanum(iii) oxide (La2O3) (ICSD 56771)
1924 (JSmol) -1411.7 -1882.9 44.7 39.3 Lanthanum(iii) sulfate nonahydrate (La2(SO4)3 9(H2O)) (ICSD 1408775)
1925 (JSmol) -98.6 -472.7 12.0 11.7 Trilithium dilanthanum nitrate trihydrate (ICSD 39514)
1926 (JSmol) -763.1 -789.3 27.9 22.3 Dibromo-bis(diglyme-O,O',O'')-lanthanum(iii) tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) (RIGYUB)