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

lanthanum(i) chloride   6463 Lanthanum(I) chloride

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    #  Species Formula
  6453 Lanthanum complex, CCDC: PIRSEO (Geo)C19H38N8O8F3SLa
  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) chloride ClLa
  6464 Lanthanum(III) oxide chlorideOClLa
  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


ΔHf: 23.2 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.
Dipole: 5.5 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.: 3.8 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.
  
 UHF PM7
Lanthanum(I) chloride
 D=5.541 DR=PW91D I=3.802 IR=PW91D H=23.2 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.58675480 +1    0.0000000 +0    0.0000000 +0     1     0     0