PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

lanthanum(iii) tribromide   6483 Lanthanum(III) tribromide

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  6473 La(III)O5Cl3 (WIJGOL)C9H20O5Cl3La
  6474 La(III)O5Cl3 (YICCES) (Geo)C10H20O5Cl3La
  6475 La(III)O5Cl3 (YICCES)C10H20O5Cl3La
  6476 Lanthanum(III) tetrachloride (Geo)Cl4La
  6477 Lanthanum(III) tetrachloride, anionCl4La
  6478 Lanthanum(III) tetrachlorideCl4La
  6479 Lanthanum(III) hexachloride (Geo)Cl6La
  6480 Lanthanum(III) hexachlorideCl6La
  6481 Lanthanum(I) bromide (Geo)BrLa
  6482 Lanthanum(III) tribromide (Geo)Br3La
  6483 Lanthanum(III) tribromide Br3La
  6484 Lanthanum(III) tetrabromide (Geo)Br4La
  6485 Lanthanum(III) tetrabromideBr4La
  6486 Tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) in RIGYUB (Geo)C6H14O3Br4La
  6487 Lanthanum(III) hexabromide (Geo)Br6La
  6488 Lanthanum(III) hexabromideBr6La
  6489 Lanthanum(I) iodide (Geo)ILa
  6490 La(III)(Cp)2O2I (WELPAE) (Geo)C16H22O2ILa
  6491 La(III)(Cp)2O2I (WELPAE)C16H22O2ILa
  6492 La(III)O4I3 (RONMEM) (Geo)C16H32O4I3La
  6493 Lanthanum(III) tetraiodide (Geo)I4La


ΔHf: -131.6 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.
Dipole: 0.8 Debye,     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.: 7.2 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.
  
 PM7
Lanthanum(III) tribromide
 D=0.751 DR=PW91D I=7.173 IR=PW91D H=-131.6 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 La     2.11329333 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.11336575 +1  120.0152101 +1    0.0000000 +0     2     1     0
 Br     2.11330261 +1  119.9754943 +1 -179.3946856 +1     2     1     3