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 Yttrium-containing Solids predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 18.29 kcal/mol, for 5 solids
Average unsigned error in PM6 HoF: 37.57 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
  1253   (JSmol)     0.0       -24.2       81.3       26.7   46.8  Yttrium (Y) (ICSD 95167) hcp
  1254   (JSmol)              -576.1     -642.5       16.8   29.1  Y(III)((Me)6 Acac)3 (HAHTOZ01)
  1255   (JSmol)              -646.4     -778.4       10.2   55.3  catena-(Ammonium bis(mu-2-oxalato)-aqua-yttrium(ii)) (AYOXLH)
  1256   (JSmol)              -878.3     -837.3        6.8   16.4  tris(Guanidinium) difluoro-(ethylenediaminetetra-acetato)-yttrium(iii) monohydrate (JIJTIF10)
  1257   (JSmol)  -411.1      -403.6     -476.3       16.6   16.3  Yttrium(iii) trifluoride (YF3) (ICSD 15961)
  1258   (JSmol)              -571.9     -686.1       16.8   64.3  Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
  1259   (JSmol)             -1641.6    -1829.2        9.8   82.8  Tri-sodium tris(dipicolinato-N,O,O')-yttrium nonahydrate (YAWPUI)
  1260   (JSmol)              -408.5     -451.6       29.7   53.2  Xenotime (YPO4)
  1261   (JSmol)             -1122.2    -1130.2        7.2   33.1  Hexa-aqua-bis(2-naphthalenesulfonato-O)-yttrium(iii) 2-naphthalenesulfonate trihydrate (GAKZAT)
  1262   (JSmol)             -1427.4    -1431.1       10.3   27.1  Nona-aqua-yttrium(iii) tris(ethyl sulfate) (AYETHS01)
  1263   (JSmol)  -239.2      -212.6     -226.8       44.7   26.6  Yttrium(iii) trichloride (YCl3) (ICSD 15684)
  1264   (JSmol)              -321.9     -342.3       17.7   12.0  Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
  1265   (JSmol)              -824.2    -1174.8        7.9   56.6  Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
  1266   (JSmol)             -1164.8    -1345.6       11.7   37.0  Pentapotassium octakis(formato)-yttrium (CAVYUT)
  1267   (JSmol)              -207.4     -382.4       17.1   33.8  Dibromo-(N,N'-bis(2-(diethylamino)ethyl)pentane-2,4-di-iminato-N,N',N'',N''')-yttrium(iii) toluene solvate (EROZIU)
  1268   (JSmol)              -118.4     -218.2        0.3    1.5  Yttrium(iii) tribromide (YBr3) (ICSD 1300338)
  1269   (JSmol)              -866.7     -927.7       22.0   22.7  hexakis(Trimethylphosphine oxide)-yttrium(iii) tribromide (MINPUU)
  1270   (JSmol)              -839.0    -1096.2       50.2   57.6  Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
  1271   (JSmol)              -132.7     -505.5       13.0   32.0  bis((mu-2-Hydroxo)-bis(h5-cyclopentadienyl)-yttrium) diphenylacetylene (GAWLEV)
  1272   (JSmol)  -455.8      -434.4     -452.0       30.3   30.3  Yttrium(iii) oxide (Y2O3) (ICSD 81861)
  1273   (JSmol)                33.9      -34.2       16.0   21.9  (mu-2-2,6-bis(h5-Cyclopentadienylmethyl)pyridine)-bis(2,6-bis(h5-cyclopentadienylmethyl)pyridine-N)-di-yttrium dichloromethane solvate (CAWQAT)
  1274   (JSmol)              -914.8    -1007.8       15.3   36.7  trans-Dichloro-pentakis(tetrahydrofuran)-yttrium(iii) trans-tetrachloro-bis(tetrahydrofuran)-yttrium(iii) (PEHJAN01)
  1695   (JSmol)  -143.3      -131.6     -168.5        7.5   12.3  Yttrium(iii) triiodide (YI3) (ICSD 170773)
  1726   (JSmol)              -727.7     -823.7       15.0   31.6  Di-iodo-pentakis(tetrahydrofuran)-yttrium(iii) tetra-iodo-bis(tetrahydrofuran)-yttrium(iii) (ERASIZ)
  1758   (JSmol)             -1803.8    -1953.1       13.2   56.1  Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
  1774   (JSmol)              -781.9    -1054.9        8.2   39.2  Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)