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

lanthanum(iii) oxide chloride   6464 Lanthanum(III) oxide chloride

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    #  Species Formula
  6454 Lanthanum complex, CCDC: HELHOV (Geo)C22H43N3O10F3SLa
  6455 Lanthanum complex, CCDC: GULFOI (Geo)C2H14N2O7S2La
  6456 Lanthanum complex, CCDC: ZUWFOM (Geo)C27H30N9S3La
  6457 Lanthanum complex, CCDC: CEFQOT (Geo)C27H32N9OS3La
  6458 Lanthanum complex, CCDC: XERCAY (Geo)C29H38N5O4S3La
  6459 Lanthanum complex, CCDC: FICJEG (Geo)C43H46N3O13S3La
  6460 Lanthanum complex, CCDC: DMSOLA01 (Geo)C8H24N3O13S4La
  6461 La(III)S6O2 (TEPSOW01) (Geo)C13H30N3O2S8La
  6462 Lanthanum(I) chloride (Geo)ClLa
  6463 Lanthanum(I) chlorideClLa
  6464 Lanthanum(III) oxide chloride OClLa
  6465 Lanthanum(III) oxide chloride (Geo)OClLa
  6466 La(III)O5N2Cl2(+) (TESQOX) (Geo)C16H32N2O5Cl2La
  6467 La(III)O5N2Cl2(+) (TESQOX)C16H32N2O5Cl2La
  6468 La(III)O6Cl2(+) (SEZFAE) (Geo)C6H24N12O6Cl2La
  6469 La(III)O6Cl2(+) (SEZFAE)C6H24N12O6Cl2La
  6470 Lanthanum(III) trichloride (Geo)Cl3La
  6471 Lanthanum(III) trichlorideCl3La
  6472 La(III)O5Cl3 (WIJGOL) (Geo)C9H20O5Cl3La
  6473 La(III)O5Cl3 (WIJGOL)C9H20O5Cl3La
  6474 La(III)O5Cl3 (YICCES) (Geo)C10H20O5Cl3La


ΔHf: -104.6 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: 7.4 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.: 6.0 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.
  
 PM7
Lanthanum(III) oxide chloride
 D=7.364 DR=PW91D I=5.971 IR=PW91D H=-104.6 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.76369911 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.55828947 +1  128.6159784 +1    0.0000000 +0     1     2     0