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 26 Yttrium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 18.86 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 38.43 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1319  (JSmol)             -1151.3    -1204.5       13.6   46.1   Hexa-aqua-bis(2-naphthalenesulfonato-O)-yttrium(iii) 2-naphthalenesulfonate trihydrate (GAKZAT)
  1320  (JSmol)              -610.1     -707.5       61.1   78.9   Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
  1321  (JSmol)             -1427.8    -1477.5       19.3   26.6   Nona-aqua-yttrium(iii) tris(ethyl sulfate) (AYETHS01)
  1322  (JSmol)             -1664.1    -1839.4       14.6   83.2   Tri-sodium tris(dipicolinato-N,O,O')-yttrium nonahydrate (YAWPUI)
  1323  (JSmol)              -408.4     -456.1       29.5   53.9   Xenotime (YPO4)
  1324  (JSmol)              -585.5     -568.1       17.8   33.5   Y(III)((Me)6 Acac)3 (HAHTOZ01)
  1325  (JSmol)     0.0       -24.9       80.4       26.7   48.0   Yttrium (Y) (ICSD 95167) hcp
  1326  (JSmol)  -411.1      -424.2     -479.1       37.9   17.5   Yttrium(iii) trifluoride (YF3) (ICSD 15961)
  1327  (JSmol)              -649.1     -814.6       13.8   57.2   catena-(Ammonium bis(mu-2-oxalato)-aqua-yttrium(ii)) (AYOXLH)
  1328  (JSmol)              -903.8     -892.2       15.2   16.1   tris(Guanidinium) difluoro-(ethylenediaminetetra-acetato)-yttrium(iii) monohydrate (JIJTIF10)
  1329  (JSmol)  -239.2      -212.5     -231.5       43.0   26.7   Yttrium(iii) trichloride (YCl3) (ICSD 15684)
  1330  (JSmol)              -329.9     -353.8       46.5   32.9   Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
  1331  (JSmol)              -821.0    -1197.9        8.0   57.3   Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
  1332  (JSmol)             -1173.3    -1384.3       11.1   44.1   Pentapotassium octakis(formato)-yttrium (CAVYUT)
  1333  (JSmol)              -197.5     -344.9       24.4   34.3   Dibromo-(N,N'-bis(2-(diethylamino)ethyl)pentane-2,4-di-iminato-N,N',N'',N''')-yttrium(iii) toluene solvate (EROZIU)
  1334  (JSmol)              -145.2     -235.1       42.6   63.0   Yttrium(iii) tribromide (YBr3) (ICSD 1300338)
  1335  (JSmol)              -870.9     -896.0       24.7   24.9   hexakis(Trimethylphosphine oxide)-yttrium(iii) tribromide (MINPUU)
  1336  (JSmol)              -841.1    -1104.1       50.7   57.6   Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
  1337  (JSmol)  -455.8      -436.5     -458.4       31.6   30.4   Yttrium(iii) oxide (Y2O3) (ICSD 81861)
  1338  (JSmol)              -151.0     -512.3       18.1   33.5   bis((mu-2-Hydroxo)-bis(h5-cyclopentadienyl)-yttrium) diphenylacetylene (GAWLEV)
  1339  (JSmol)                19.0      -92.9       17.8   23.9   (mu-2-2,6-bis(h5-Cyclopentadienylmethyl)pyridine)-bis(2,6-bis(h5-cyclopentadienylmethyl)pyridine-N)-di-yttrium dichloromethane solvate (CAWQAT)
  1340  (JSmol)              -920.7    -1011.1       20.0   41.3   trans-Dichloro-pentakis(tetrahydrofuran)-yttrium(iii) trans-tetrachloro-bis(tetrahydrofuran)-yttrium(iii) (PEHJAN01)
  1761  (JSmol)  -143.3      -153.6     -176.8       39.9   26.2   Yttrium(iii) triiodide (YI3) (ICSD 170773)
  1792  (JSmol)              -733.1     -837.8       17.2   31.8   Di-iodo-pentakis(tetrahydrofuran)-yttrium(iii) tetra-iodo-bis(tetrahydrofuran)-yttrium(iii) (ERASIZ)
  1825  (JSmol)             -1816.3    -1994.6       27.7   60.5   Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
  1841  (JSmol)              -812.8    -1061.8       41.8   39.3   Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)