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 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: 23.62 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 
  2009  (JSmol)              -345.1     -453.5       20.4   21.5   (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
  2010  (JSmol)             -1047.3    -1300.2       25.6   35.0   (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
  2011  (JSmol)              -988.8     -943.9       23.3   16.4   15-Crown-5 octa-aqua-lutetium trichloride (FILVUR)
  2012  (JSmol)               -83.1     -130.1       17.3   11.3   Chloro-bis(cyclopentadienyl)-(tetrahydrofuran)-lutetium (FATGIQ10)
  2013  (JSmol)              -224.2     -192.9       27.2   16.7   Dibromo-(tetrahydrofuran)-(2,6-bis((3-mesityl-1,3-dihydroimidazol-2-ylidene)methyl)phenyl)-lutetium tetrahydrofuran solvate (TOJMEL)
  2014  (JSmol)             -1265.8    -1472.5       25.0   25.8   Lu Complex Sparkle (BUVVUJ)
  2015  (JSmol)               150.7       49.7       24.7   24.2   Lu Complex Sparkle (FAZDIT)
  2016  (JSmol)               106.1     -558.2       35.7   38.9   Lu Complex Sparkle (ICSD 110102)
  2017  (JSmol)              -222.8     -464.2       21.8   38.5   Lu Complex Sparkle (ICSD 410763)
  2018  (JSmol)               734.9      100.8       25.6   15.6   Lu Complex Sparkle (LAWREG)
  2019  (JSmol)               415.5     -137.9       16.8    9.9   Lu Complex Sparkle (TABCOO)
  2020  (JSmol)              -959.1    -1287.7       13.0   16.3   Lu Complex Sparkle (UFIROQ)
  2021  (JSmol)               -74.0     -426.5       24.2   29.1   Lu Complex Sparkle (XECQUR)
  2022  (JSmol)     0.0       -53.4        -.-       54.1    -.-   Lutetium (Lu) (ICSD 642414)
  2023  (JSmol)              -448.6        -.-       45.0    -.-   Lutetium phosphate (LuPO4) (ICSD 79761)
  2024  (JSmol)              -562.2     -478.1       39.4   34.9   Lutetium(iii) perchlorate trihydrate (Lu[ClO4]3[H2O]3)
  2025  (JSmol)              -255.5     -188.3       43.3   13.3   Lutetium(iii) tribromide (LuBr3)
  2026  (JSmol)              -179.6     -248.3       18.5   19.4   Lutetium(iii) trichloride (LuCl3)
  2027  (JSmol)              -139.8     -625.2       68.2   65.1   Lutetium(iii) trifluoride (LuF3)
  2028  (JSmol)             -1367.3    -1316.0       32.7   31.2   Nona-aqua-lutetium tris(ethyl sulfate) (ZZZARM01)
  2029  (JSmol)             -1648.2    -1607.9       23.2   14.3   Nona-aqua-lutetium tris(trifluoromethanesulfonate) (BUVVUJ)
  2030  (JSmol)              -430.5     -451.1       20.9   23.2   Trichloro-(triethylene glycol)-lutetium (FUXSEW)
  2031  (JSmol)              -384.1     -395.5       20.5   14.7   Trichloro-tris(tetrahydrofuran)-lutetium (HAFWAM)
  2032  (JSmol)             -1023.5    -1055.2       16.2   23.5   bis(Hexaaqua-(benzene-1,2-disulfonato)-lutetium(iii)) benzene-1,2-disulfonate tetrahydrate (GIFBUT)
  2033  (JSmol)               381.9      378.7       21.4   10.9   bis(Phthalocyaninato)-lutetium(iii) dichloromethane solvate (DICBUM)
  2034  (JSmol)               -51.4     -365.9       30.3   41.3   bis(h5-Pentamethyl-cyclopentadienyl)-lutetium-dimethylphosphonio-bis(methanide) (CIXTUY)
  2035  (JSmol)              -449.6     -515.2       36.4   37.9   tetrakis(Methylammonium) hexachloro-lutetium(iii) chloride (VESYAU)
  2036  (JSmol)                99.0       67.6       25.0   12.1   tris(o-((Dimethylamino)methyl)phenyl)-lutetium (CILCUV)
  2037  (JSmol)  -131.0      -116.2     -119.8       30.9   13.6   Lutetium(iii) triiodide (LuI3)
  2038  (JSmol)              -463.9     -405.7       28.0   32.1   cis-Diiodo-tetrakis(isopropanol)-lutetium(iii) iodide (ESECEK)
  2039  (JSmol)  -448.9      -446.3     -516.0       30.3   22.1   Lutetium(iii) oxide (Lu2O3) (ICSD 151762)