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 31 Lutetium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 21.91 kcal/mol, for 3 solids
Average unsigned error in PM6 HoF: 270.57 kcal/mol, for 3 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1940 (JSmol) 0.0 -733.9 54.0 83.1 Lutetium (Lu) (ICSD 642414)
1941 (JSmol) -185.0 -827.9 22.3 23.1 Lu Complex Sparkle (LAWREG)
1942 (JSmol) 87.8 68.9 17.9 12.9 tris(o-((Dimethylamino)methyl)phenyl)-lutetium (CILCUV)
1943 (JSmol) -763.7 -957.1 32.4 21.8 Lu Complex Sparkle (FAZDIT)
1944 (JSmol) -502.1 -1029.2 9.5 11.4 Lu Complex Sparkle (TABCOO)
1945 (JSmol) -138.2 -616.0 67.2 59.8 Lutetium(iii) trifluoride (LuF3)
1946 (JSmol) -61.0 -406.0 32.7 41.1 bis(h5-Pentamethyl-cyclopentadienyl)-lutetium-dimethylphosphonio-bis(methanide) (CIXTUY)
1947 (JSmol) -448.7 -1668.1 45.0 99.9 Lutetium phosphate (LuPO4) (ICSD 79761)
1948 (JSmol) -1041.8 -1260.5 21.5 34.2 (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
1949 (JSmol) -314.5 -484.7 23.0 16.4 (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
1950 (JSmol) -1029.3 -1007.6 14.3 22.9 bis(Hexaaqua-(benzene-1,2-disulfonato)-lutetium(iii)) benzene-1,2-disulfonate tetrahydrate (GIFBUT)
1951 (JSmol) -1364.4 -1242.6 25.0 27.2 Nona-aqua-lutetium tris(ethyl sulfate) (ZZZARM01)
1952 (JSmol) -1885.5 -2157.4 13.0 16.1 Lu Complex Sparkle (UFIROQ)
1953 (JSmol) -2183.8 -2332.9 18.7 27.1 Lu Complex Sparkle (BUVVUJ)
1954 (JSmol) -1639.8 -1538.5 18.2 13.4 Nona-aqua-lutetium tris(trifluoromethanesulfonate) (BUVVUJ)
1955 (JSmol) -78.6 -113.0 8.3 10.6 Chloro-bis(cyclopentadienyl)-(tetrahydrofuran)-lutetium (FATGIQ10)
1956 (JSmol) 370.6 461.2 10.3 12.2 bis(Phthalocyaninato)-lutetium(iii) dichloromethane solvate (DICBUM)
1957 (JSmol) -179.9 -244.5 18.5 18.5 Lutetium(iii) trichloride (LuCl3)
1958 (JSmol) -377.9 -393.3 17.6 13.7 Trichloro-tris(tetrahydrofuran)-lutetium (HAFWAM)
1959 (JSmol) -429.4 -439.3 14.6 18.0 Trichloro-(triethylene glycol)-lutetium (FUXSEW)
1960 (JSmol) -988.1 -929.4 21.0 19.1 15-Crown-5 octa-aqua-lutetium trichloride (FILVUR)
1961 (JSmol) -1140.1 -1326.0 15.9 28.6 Lu Complex Sparkle (ICSD 410763)
1962 (JSmol) -526.2 -434.7 28.6 34.4 Lutetium(iii) perchlorate trihydrate (Lu[ClO4]3[H2O]3)
1963 (JSmol) -816.1 -1472.2 31.9 38.1 Lu Complex Sparkle (ICSD 110102)
1964 (JSmol) -448.9 -511.3 33.5 30.3 tetrakis(Methylammonium) hexachloro-lutetium(iii) chloride (VESYAU)
1965 (JSmol) -192.1 -186.8 20.0 15.9 Dibromo-(tetrahydrofuran)-(2,6-bis((3-mesityl-1,3-dihydroimidazol-2-ylidene)methyl)phenyl)-lutetium tetrahydrofuran solvate (TOJMEL)
1966 (JSmol) -255.4 -183.2 42.5 13.3 Lutetium(iii) tribromide (LuBr3)
1967 (JSmol) -993.7 -1324.3 16.9 29.2 Lu Complex Sparkle (XECQUR)
1968 (JSmol) -131.0 -122.8 -113.9 30.7 13.2 Lutetium(iii) triiodide (LuI3)
1969 (JSmol) -455.0 -416.6 30.1 32.1 cis-Diiodo-tetrakis(isopropanol)-lutetium(iii) iodide (ESECEK)
1970 (JSmol) -448.9 -445.2 -509.6 30.1 22.1 Lutetium(iii) oxide (Lu2O3) (ICSD 151762)