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)