Accuracy

lanthanum(iii) hexabromide   6487 Lanthanum(III) hexabromide

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    #  Species Formula
  6477 Lanthanum(III) tetrachlorideCl4La
  6478 Lanthanum(III) hexachloride (Geo)Cl6La
  6479 Lanthanum(III) hexachlorideCl6La
  6480 Lanthanum(I) bromide (Geo)BrLa
  6481 Lanthanum(III) tribromide (Geo)Br3La
  6482 Lanthanum(III) tribromideBr3La
  6483 Lanthanum(III) tetrabromide (Geo)Br4La
  6484 Lanthanum(III) tetrabromideBr4La
  6485 Tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) in RIGYUB (Geo)C6H14O3Br4La
  6486 Lanthanum(III) hexabromide (Geo)Br6La
  6487 Lanthanum(III) hexabromide Br6La
  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) hexaiodideI6La
  6496 Lanthanum, dimer (Geo)La2
  6497 Lanthanum, dimerLa2


ΔHf: -219.1 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.
I.P.: -4.0 eV,     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) hexabromide
 I=-3.953 IR=PW91D H=-219.1 HR=PW91D
 
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 La     2.46709236 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.46709236 +1   90.0001410 +1    0.0000000 +0     2     1     0
 Br     2.46709236 +1   89.9999060 +1  179.9999530 +1     2     3     1
 Br     2.46709236 +1   90.0000450 +1 -179.9999760 +1     2     1     3
 Br     2.46709236 +1   90.0000680 +1  -90.0000240 +1     2     1     5
 Br     2.46709236 +1   90.0001180 +1  180.0000000 +1     2     1     6
 
   2  1    3    4    5    6    7