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 26 Yttrium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 16.87 kcal/mol, for 5 solids
Average unsigned error in PM6-D3H4 HoF: 45.30 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1323 (JSmol) -1165.3 -1204.6 13.6 46.5 Hexa-aqua-bis(2-naphthalenesulfonato-O)-yttrium(iii) 2-naphthalenesulfonate trihydrate (GAKZAT)
1324 (JSmol) -610.6 -707.5 61.1 78.9 Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
1325 (JSmol) -1434.9 -1474.6 18.6 26.9 Nona-aqua-yttrium(iii) tris(ethyl sulfate) (AYETHS01)
1326 (JSmol) -1661.9 -1840.5 14.6 83.2 Tri-sodium tris(dipicolinato-N,O,O')-yttrium nonahydrate (YAWPUI)
1327 (JSmol) -408.2 -456.1 29.5 53.9 Xenotime (YPO4)
1328 (JSmol) -588.1 -571.1 17.8 33.6 Y(III)((Me)6 Acac)3 (HAHTOZ01)
1329 (JSmol) 0.0 -24.4 80.5 26.3 48.4 Yttrium (Y) (ICSD 95167) hcp
1330 (JSmol) -411.1 -424.9 -513.1 38.2 41.7 Yttrium(iii) trifluoride (YF3) (ICSD 15961)
1331 (JSmol) -653.9 -823.3 14.3 58.8 catena-(Ammonium bis(mu-2-oxalato)-aqua-yttrium(ii)) (AYOXLH)
1332 (JSmol) -901.3 -892.9 14.8 18.5 tris(Guanidinium) difluoro-(ethylenediaminetetra-acetato)-yttrium(iii) monohydrate (JIJTIF10)
1333 (JSmol) -239.2 -223.5 -231.5 54.8 26.9 Yttrium(iii) trichloride (YCl3) (ICSD 15684)
1334 (JSmol) -330.0 -353.8 46.5 32.9 Sodium yttrium(iii) tetrachloride (NaYCl4) (ICSD 1707980)
1335 (JSmol) -821.3 -1198.0 7.5 57.3 Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
1336 (JSmol) -1172.3 -1384.4 11.1 44.1 Pentapotassium octakis(formato)-yttrium (CAVYUT)
1337 (JSmol) -208.6 -344.9 24.7 34.3 Dibromo-(N,N'-bis(2-(diethylamino)ethyl)pentane-2,4-di-iminato-N,N',N'',N''')-yttrium(iii) toluene solvate (EROZIU)
1338 (JSmol) -145.3 -245.7 42.6 77.9 Yttrium(iii) tribromide (YBr3) (ICSD 1300338)
1339 (JSmol) -870.4 -896.1 24.6 25.0 hexakis(Trimethylphosphine oxide)-yttrium(iii) tribromide (MINPUU)
1340 (JSmol) -841.0 -1104.1 50.9 57.6 Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
1341 (JSmol) -455.8 -436.8 -458.5 31.7 30.7 Yttrium(iii) oxide (Y2O3) (ICSD 81861)
1342 (JSmol) -160.6 -513.7 18.1 33.7 bis((mu-2-Hydroxo)-bis(h5-cyclopentadienyl)-yttrium) diphenylacetylene (GAWLEV)
1343 (JSmol) 19.0 -94.3 17.7 24.2 (mu-2-2,6-bis(h5-Cyclopentadienylmethyl)pyridine)-bis(2,6-bis(h5-cyclopentadienylmethyl)pyridine-N)-di-yttrium dichloromethane solvate (CAWQAT)
1344 (JSmol) -921.2 -1011.4 19.9 41.3 trans-Dichloro-pentakis(tetrahydrofuran)-yttrium(iii) trans-tetrachloro-bis(tetrahydrofuran)-yttrium(iii) (PEHJAN01)
1768 (JSmol) -143.3 -154.7 -176.9 39.9 26.2 Yttrium(iii) triiodide (YI3) (ICSD 170773)
1799 (JSmol) -733.0 -839.3 17.2 32.2 Di-iodo-pentakis(tetrahydrofuran)-yttrium(iii) tetra-iodo-bis(tetrahydrofuran)-yttrium(iii) (ERASIZ)
1832 (JSmol) -1818.9 -1994.6 27.8 60.5 Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
1848 (JSmol) -812.9 -1061.8 41.8 39.3 Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)