Accuracy

lanthanum(iii) hexaiodide   6495 Lanthanum(III) hexaiodide

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  6485 Tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) in RIGYUB (Geo)C6H14O3Br4La
  6486 Lanthanum(III) hexabromide (Geo)Br6La
  6487 Lanthanum(III) hexabromideBr6La
  6488 Lanthanum(I) iodide (Geo)ILa
  6489 La(III)(Cp)2O2I (WELPAE) (Geo)C16H22O2ILa
  6490 La(III)(Cp)2O2I (WELPAE)C16H22O2ILa
  6491 La(III)O4I3 (RONMEM) (Geo)C16H32O4I3La
  6492 Lanthanum(III) tetraiodide (Geo)I4La
  6493 Lanthanum(III) tetraiodideI4La
  6494 Lanthanum(III) hexaiodide (Geo)I6La
  6495 Lanthanum(III) hexaiodide I6La
  6496 Lanthanum, dimer (Geo)La2
  6497 Lanthanum, dimerLa2
  6498 Lanthanum complex, CCDC: EBEGOH (Geo)C48H46N4O12La2
  6499 Lanthanum complex, CCDC: PUWZIQ (Geo)C54H58N4O12La2
  6500 Lanthanum complex, CCDC: HUFQOO (Geo)C66H46N4O12La2
  6501 Lanthanum complex, CCDC: TEQBOG (Geo)C38H26N4O14La2
  6502 Lanthanum complex, CCDC: QAPXAG (Geo)C48H36N6O14La2
  6503 Lanthanum complex, CCDC: TEQBIA (Geo)C18H14O16La2
  6504 Lanthanum complex, CCDC: YIVZIM (Geo)C12H44N4O16La2
  6505 Lanthanum complex, CCDC: ALANIC (Geo)C36H32N6O16La2


ΔHf: -137.2 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 SYMMETRY CHARGE=-3 PM7
Lanthanum(III) hexaiodide
 H=-137.2 HR=PW91D
 
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 La     2.92754009 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.92754009 +1   90.0001410 +1    0.0000000 +0     2     1     0
  I     2.92754009 +1   89.9999060 +1  179.9999530 +1     2     3     1
  I     2.92754009 +1   90.0000450 +1 -179.9999760 +1     2     1     3
  I     2.92754009 +1   90.0000680 +1  -90.0000240 +1     2     1     5
  I     2.92754009 +1   90.0001180 +1  180.0000000 +1     2     1     6
 
   2  1    3    4    5    6    7