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 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: 9.96 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 49.41 kcal/mol, for 6 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1359  (JSmol)              -471.2     -497.1       23.5   29.4   1-Ethyl-3-methylimidazolium hexafluoroniobate-(MESBIW)
  1360  (JSmol)              -804.5     -693.0       18.8   44.5   18-Crown-6-oxonium hexafluoroniobate (SINSAK)
  1361  (JSmol)              -894.1     -850.8       18.8   16.2   Ammonium diaqua-oxo-bis(oxalato-O,O')-niobium(v) trihydrate (AMOXNB)
  1362  (JSmol)     0.0        -5.8       43.7       44.3   31.6   Niobium (Nb) (ICSD 76416) bcc
  1363  (JSmol)              -220.9     -298.4       16.1   61.6   Niobium(iii) trifluoride (NbF3) (ICSD 60246)
  1364  (JSmol)  -210.2      -217.7     -178.2       26.7   69.0   Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
  1365  (JSmol)  -190.6      -183.2     -177.1       28.6   93.7   Niobium(v) pentachloride (NbCl5) (ICSD 300102)
  1366  (JSmol)  -433.5      -422.0     -492.4       71.3   62.8   Niobium(v) pentafluoride (NbF5) (ICSD 26647)
  1367  (JSmol)             -1452.8    -1405.7       11.4   28.0   Trityl hexakis(pentafluorophenoxy)-niobium (QINKIH)
  1368  (JSmol)              -836.3     -841.5       24.4   21.3   bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
  1369  (JSmol)              -885.8     -904.5       21.8   23.8   catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBOD)
  1370  (JSmol)              -565.8     -410.4       15.3   24.2   tetrakis(1,3,4,6,7,8-hexahydro-2H-pyrimido(1,2-a)pyrimidin-1-yl)-niobium(v) hexafluorophosphate (POFHUO)
  1371  (JSmol)              -167.1     -141.4       29.2   25.9   tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
  1372  (JSmol)              -220.4     -168.9       26.9   21.6   tris(Dimethylamino)cyclopropenylium hexachloro-niobium(v) (KOWGOS)
  1373  (JSmol)              -218.6     -184.1       16.2   28.6   (18-Crown-6-potassium) (h5-cyclopentadienyl)-(h7-heptatrienyl)-niobium (KOSMEK)
  1374  (JSmol)               -38.8     -119.6       18.2   26.8   tetrakis(N,N-Diethyldithiocarbamato-S,S')-niobium(v) bromide (DEDRAF)
  1375  (JSmol)              -154.1     -149.1       13.8   25.2   Niobium(v) pentabromide (NbBr5) (ICSD 67298)
  1376  (JSmol)  -454.0      -431.6     -323.1       16.6   52.6   Niobium(v) pentoxide (Nb2O5) (ICSD 71317)
  1377  (JSmol)              -364.3     -327.9        4.4    9.3   Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
  1378  (JSmol)              -507.2     -479.8       29.2   16.7   Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
  1379  (JSmol)              -419.8     -447.5        1.0   23.2   Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
  1701  (JSmol)              -247.1     -208.2        3.5    5.4   Niobium chloride iodide ((Nb6Cl12)I2) (ICSD 65968)
  1763  (JSmol)               -21.5      -43.1       46.3   27.3   Niobium(iii) triiodide (NbI3) (ICSD 109145)
  1788  (JSmol)   -64.2       -69.3      -81.7       28.5   17.3   Niobium(v) pentaiodide (NbI5) (ICSD 10457)
  1789  (JSmol)               -44.3      -70.9       25.1   21.2   bis(bis(mu-2-Iodo)-(h4-1,3,5-trimethylcyclohexa-2,5-diene-1,4-diyl)-niobium) iodide (ZOWYAL)
  2290  (JSmol)              -494.6     -544.8       13.2   60.0   Mercury niobate (Hg2Nb2O7) (ICSD 22226)