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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 20.61 kcal/mol, for 5 solids
Average unsigned error in PM6 HoF: 792.27 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1826 (JSmol) 0.0 16.2 -1139.9 58.0 67.3 Lanthanum (La) (ICSD 641382) hcp
1827 (JSmol) -242.0 -1076.4 36.2 98.6 Lanthanum(iii) hydroxide (La(OH)3) (ICSD 548159)
1828 (JSmol) -865.8 -976.8 16.9 17.7 La Complex Sparkle (HUFQOO)
1829 (JSmol) -299.8 -304.0 -542.3 72.5 55.1 Lanthanum(iii) nitrate (La(NO2)3) (ICSD 281587)
1830 (JSmol) -944.0 -1031.6 11.7 13.4 La Complex Sparkle (TEQBOG)
1831 (JSmol) -1380.8 -1478.9 12.8 16.5 La Complex Sparkle (HETALA11)
1832 (JSmol) -1095.2 -1214.0 11.7 12.9 La Complex Sparkle (SUZXIU)
1833 (JSmol) -363.6 -1163.8 17.1 68.1 Lanthanum(iii) trifluoride (LaF3)
1834 (JSmol) -677.6 -945.8 12.4 12.1 La Complex Sparkle (HINKAQ)
1835 (JSmol) -471.2 -1103.0 15.4 92.0 Lanthanum phosphate (LaPO4) (ICSD 79747)
1836 (JSmol) -1355.2 -1473.0 18.6 35.3 Catena benzoic acid phosphate water lanthanum(iii) complex (DEJVAQ)
1837 (JSmol) -1194.8 -1280.2 20.6 23.9 Ammonium lanthanum sulfate (ICSD 20895)
1838 (JSmol) -1558.0 -1779.3 15.3 71.0 Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
1839 (JSmol) -256.3 -239.1 -673.8 19.3 60.3 Lanthanum(iii) trichloride (LaCl3)
1840 (JSmol) -430.6 -569.3 10.9 60.3 (15-Crown-5)-trichloro-lanthanum(iii) (YICCES)
1841 (JSmol) -204.2 94.0 15.4 16.0 cis-tetrakis(Triaza-tris(s-homobenzene)-N,N',N'')-lanthanum triperchlorate acetonitrile solvate (DEGDEY)
1842 (JSmol) -1445.4 -1476.9 16.7 17.4 La Complex Sparkle (YIVZIM)
1843 (JSmol) -368.0 -355.7 25.1 24.4 tris(1-Ethyl-3-methylimidazolium) hexachlorolanthanate (UFAXAA)
1844 (JSmol) -179.0 -904.1 62.4 90.8 Lanthanum(iii) tribromide (LaBr3)
1845 (JSmol) -159.9 -180.3 -702.3 31.9 77.0 Lanthanum(iii) triiodide (LaI3)
1846 (JSmol) -339.6 -135.6 27.0 33.5 Acetonitrile)-(tris((2-pyrazinyl)methyl)amine)-tri-iodo-lanthanum(iii) acetonitrile solvate (EFUBAI)
1847 (JSmol) -767.8 -1612.6 14.7 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
1848 (JSmol) -428.7 -383.7 -2047.7 29.5 87.3 Lanthanum(iii) oxide (La2O3) (ICSD 56771)
1849 (JSmol) -1740.8 -2059.5 8.9 12.3 Trilithium dilanthanum nitrate trihydrate (ICSD 39514)
1850 (JSmol) -1353.3 -1823.0 28.3 33.2 Lanthanum(iii) sulfate nonahydrate (La2(SO4)3 9(H2O)) (ICSD 1408775)
1851 (JSmol) -671.9 -739.2 41.4 21.1 Dibromo-bis(diglyme-O,O',O'')-lanthanum(iii) tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) (RIGYUB)