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 31 Lutetium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 23.73 kcal/mol, for 3 solids
Average unsigned error in PM6-D3H4 HoF: 39.14 kcal/mol, for 2 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
2017 (JSmol) -344.9 -454.2 20.5 22.1 (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
2018 (JSmol) -1046.0 -1298.5 25.6 35.6 (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
2019 (JSmol) -989.8 -943.7 23.2 16.9 15-Crown-5 octa-aqua-lutetium trichloride (FILVUR)
2020 (JSmol) -90.8 -130.2 21.7 11.4 Chloro-bis(cyclopentadienyl)-(tetrahydrofuran)-lutetium (FATGIQ10)
2021 (JSmol) -224.0 -193.6 27.2 18.7 Dibromo-(tetrahydrofuran)-(2,6-bis((3-mesityl-1,3-dihydroimidazol-2-ylidene)methyl)phenyl)-lutetium tetrahydrofuran solvate (TOJMEL)
2022 (JSmol) -1260.6 -1470.6 24.9 26.3 Lu Complex Sparkle (BUVVUJ)
2023 (JSmol) 148.4 48.7 24.7 28.0 Lu Complex Sparkle (FAZDIT)
2024 (JSmol) 106.5 -556.6 35.7 42.4 Lu Complex Sparkle (ICSD 110102)
2025 (JSmol) -221.6 -461.8 21.8 39.2 Lu Complex Sparkle (ICSD 410763)
2026 (JSmol) 735.1 100.8 25.7 15.7 Lu Complex Sparkle (LAWREG)
2027 (JSmol) 416.2 -140.4 16.6 10.6 Lu Complex Sparkle (TABCOO)
2028 (JSmol) -957.8 -1287.2 13.1 16.4 Lu Complex Sparkle (UFIROQ)
2029 (JSmol) -72.1 -426.7 24.1 29.2 Lu Complex Sparkle (XECQUR)
2030 (JSmol) 0.0 -.- 54.1 -.- Lutetium (Lu) (ICSD 642414)
2031 (JSmol) -450.0 -.- 45.6 -.- Lutetium phosphate (LuPO4) (ICSD 79761)
2032 (JSmol) -560.9 -484.8 39.4 39.1 Lutetium(iii) perchlorate trihydrate (Lu[ClO4]3[H2O]3)
2033 (JSmol) -255.4 -188.3 43.3 13.3 Lutetium(iii) tribromide (LuBr3)
2034 (JSmol) -180.2 -248.3 20.5 19.3 Lutetium(iii) trichloride (LuCl3)
2035 (JSmol) -140.1 -667.0 68.2 74.9 Lutetium(iii) trifluoride (LuF3)
2036 (JSmol) -1363.4 -1310.7 32.7 33.3 Nona-aqua-lutetium tris(ethyl sulfate) (ZZZARM01)
2037 (JSmol) -1642.8 -1604.4 23.1 14.6 Nona-aqua-lutetium tris(trifluoromethanesulfonate) (BUVVUJ)
2038 (JSmol) -430.4 -450.7 20.8 22.9 Trichloro-(triethylene glycol)-lutetium (FUXSEW)
2039 (JSmol) -385.9 -397.3 20.4 13.9 Trichloro-tris(tetrahydrofuran)-lutetium (HAFWAM)
2040 (JSmol) -1034.3 -1054.6 16.2 24.1 bis(Hexaaqua-(benzene-1,2-disulfonato)-lutetium(iii)) benzene-1,2-disulfonate tetrahydrate (GIFBUT)
2041 (JSmol) 370.6 379.7 21.5 9.4 bis(Phthalocyaninato)-lutetium(iii) dichloromethane solvate (DICBUM)
2042 (JSmol) -51.4 -366.4 31.1 41.0 bis(h5-Pentamethyl-cyclopentadienyl)-lutetium-dimethylphosphonio-bis(methanide) (CIXTUY)
2043 (JSmol) -451.0 -514.1 36.2 38.1 tetrakis(Methylammonium) hexachloro-lutetium(iii) chloride (VESYAU)
2044 (JSmol) 98.1 67.0 25.1 12.1 tris(o-((Dimethylamino)methyl)phenyl)-lutetium (CILCUV)
2045 (JSmol) -131.0 -116.1 -119.8 30.9 13.6 Lutetium(iii) triiodide (LuI3)
2046 (JSmol) -463.8 -404.5 28.0 32.6 cis-Diiodo-tetrakis(isopropanol)-lutetium(iii) iodide (ESECEK)
2047 (JSmol) -448.9 -446.3 -516.0 30.4 22.1 Lutetium(iii) oxide (Lu2O3) (ICSD 151762)