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 Niobium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.12 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 49.38 kcal/mol, for 6 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1363 (JSmol) -471.6 -497.1 23.5 29.4 1-Ethyl-3-methylimidazolium hexafluoroniobate-(MESBIW)
1364 (JSmol) -806.0 -693.3 18.8 45.4 18-Crown-6-oxonium hexafluoroniobate (SINSAK)
1365 (JSmol) -891.1 -846.2 18.4 18.8 Ammonium diaqua-oxo-bis(oxalato-O,O')-niobium(v) trihydrate (AMOXNB)
1366 (JSmol) 0.0 -5.8 43.6 44.4 31.7 Niobium (Nb) (ICSD 76416) bcc
1367 (JSmol) -245.0 -298.4 41.0 61.6 Niobium(iii) trifluoride (NbF3) (ICSD 60246)
1368 (JSmol) -210.2 -219.0 -178.2 27.0 68.1 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
1369 (JSmol) -190.6 -183.4 -177.1 28.4 93.9 Niobium(v) pentachloride (NbCl5) (ICSD 300102)
1370 (JSmol) -433.5 -422.0 -492.4 71.6 62.8 Niobium(v) pentafluoride (NbF5) (ICSD 26647)
1371 (JSmol) -1452.7 -1405.7 11.4 28.0 Trityl hexakis(pentafluorophenoxy)-niobium (QINKIH)
1372 (JSmol) -836.4 -841.5 24.4 21.3 bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
1373 (JSmol) -890.9 -906.2 21.7 24.3 catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBOD)
1374 (JSmol) -568.2 -410.7 15.3 24.0 tetrakis(1,3,4,6,7,8-hexahydro-2H-pyrimido(1,2-a)pyrimidin-1-yl)-niobium(v) hexafluorophosphate (POFHUO)
1375 (JSmol) -167.2 -141.8 29.2 25.7 tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
1376 (JSmol) -220.3 -168.9 26.8 21.5 tris(Dimethylamino)cyclopropenylium hexachloro-niobium(v) (KOWGOS)
1377 (JSmol) -219.9 -184.1 16.2 28.5 (18-Crown-6-potassium) (h5-cyclopentadienyl)-(h7-heptatrienyl)-niobium (KOSMEK)
1378 (JSmol) -38.8 -119.7 18.3 26.9 tetrakis(N,N-Diethyldithiocarbamato-S,S')-niobium(v) bromide (DEDRAF)
1379 (JSmol) -154.3 -149.1 13.8 25.2 Niobium(v) pentabromide (NbBr5) (ICSD 67298)
1380 (JSmol) -454.0 -431.7 -323.1 16.6 52.6 Niobium(v) pentoxide (Nb2O5) (ICSD 71317)
1381 (JSmol) -363.9 -327.9 4.4 9.3 Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
1382 (JSmol) -509.0 -479.8 29.2 16.7 Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
1383 (JSmol) -420.2 -447.5 1.0 23.2 Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
1708 (JSmol) -246.7 -208.2 3.5 5.4 Niobium chloride iodide ((Nb6Cl12)I2) (ICSD 65968)
1770 (JSmol) -21.5 -43.6 45.2 30.0 Niobium(iii) triiodide (NbI3) (ICSD 109145)
1795 (JSmol) -64.2 -69.3 -81.7 28.0 17.3 Niobium(v) pentaiodide (NbI5) (ICSD 10457)
1796 (JSmol) -46.7 -70.9 25.1 21.3 bis(bis(mu-2-Iodo)-(h4-1,3,5-trimethylcyclohexa-2,5-diene-1,4-diyl)-niobium) iodide (ZOWYAL)
2298 (JSmol) -494.7 -544.8 13.3 60.3 Mercury niobate (Hg2Nb2O7) (ICSD 22226)