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 Niobium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.24 kcal/mol, for 6 solids
Average unsigned error in PM6 HoF: 49.64 kcal/mol, for 6 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1293 (JSmol) 0.0 -5.4 50.0 43.9 18.4 Niobium (Nb) (ICSD 76416) bcc
1294 (JSmol) -159.4 -186.3 31.8 24.1 tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
1295 (JSmol) -882.5 -799.0 7.6 16.2 Ammonium diaqua-oxo-bis(oxalato-O,O')-niobium(v) trihydrate (AMOXNB)
1296 (JSmol) -220.7 -294.4 13.4 61.5 Niobium(iii) trifluoride (NbF3) (ICSD 60246)
1297 (JSmol) -433.5 -415.7 -484.6 65.4 50.6 Niobium(v) pentafluoride (NbF5) (ICSD 26647)
1298 (JSmol) -470.7 -495.1 23.7 28.9 1-Ethyl-3-methylimidazolium hexafluoroniobate-(MESBIW)
1299 (JSmol) -802.0 -687.8 23.7 43.2 18-Crown-6-oxonium hexafluoroniobate (SINSAK)
1300 (JSmol) -1439.7 -1342.6 10.5 28.4 Trityl hexakis(pentafluorophenoxy)-niobium (QINKIH)
1301 (JSmol) -577.9 -406.5 19.6 23.0 tetrakis(1,3,4,6,7,8-hexahydro-2H-pyrimido(1,2-a)pyrimidin-1-yl)-niobium(v) hexafluorophosphate (POFHUO)
1302 (JSmol) -883.1 -828.0 19.1 21.5 catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBOD)
1303 (JSmol) -832.9 -802.9 26.6 21.0 bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
1304 (JSmol) -210.2 -210.4 -175.2 23.3 69.0 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
1305 (JSmol) -190.6 -183.0 -175.1 22.0 93.7 Niobium(v) pentachloride (NbCl5) (ICSD 300102)
1306 (JSmol) -219.8 -166.2 27.0 20.6 tris(Dimethylamino)cyclopropenylium hexachloro-niobium(v) (KOWGOS)
1307 (JSmol) -209.9 -170.6 26.2 28.4 (18-Crown-6-potassium) (h5-cyclopentadienyl)-(h7-heptatrienyl)-niobium (KOSMEK)
1308 (JSmol) -36.1 -132.1 23.8 27.2 tetrakis(N,N-Diethyldithiocarbamato-S,S')-niobium(v) bromide (DEDRAF)
1309 (JSmol) -154.2 -138.6 12.9 25.1 Niobium(v) pentabromide (NbBr5) (ICSD 67298)
1310 (JSmol) -454.0 -428.6 -315.8 9.5 50.0 Niobium(v) pentoxide (Nb2O5) (ICSD 71317)
1311 (JSmol) -369.9 -308.5 9.1 8.9 Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
1312 (JSmol) -488.7 -459.3 26.0 4.2 Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
1313 (JSmol) -419.8 -427.2 8.3 27.4 Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
1635 (JSmol) -241.8 -189.2 8.4 13.1 Niobium chloride iodide ((Nb6Cl12)I2) (ICSD 65968)
1697 (JSmol) -21.4 17.7 43.3 26.6 Niobium(iii) triiodide (NbI3) (ICSD 109145)
1722 (JSmol) -64.2 -69.1 -72.3 25.3 16.8 Niobium(v) pentaiodide (NbI5) (ICSD 10457)
1723 (JSmol) -45.3 -63.8 25.5 14.1 bis(bis(mu-2-Iodo)-(h4-1,3,5-trimethylcyclohexa-2,5-diene-1,4-diyl)-niobium) iodide (ZOWYAL)
2224 (JSmol) -491.1 -527.6 10.1 60.1 Mercury niobate (Hg2Nb2O7) (ICSD 22226)