Accuracy

lanthanum(iii) oxide fluoride   6438 Lanthanum(III) oxide fluoride

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    #  Species Formula
  6428 Lanthanum complex, CCDC: WEHTAE (Geo)C22H26N3O14La
  6429 Lanthanum complex, CCDC: GOZBEC (Geo)C10H12N6O14La
  6430 Lanthanum complex, CCDC: XEMNUY (Geo)C15H21O15La
  6431 Lanthanum complex, CCDC: LANITA (Geo)C12H24N3O15La
  6432 Lanthanum complex, CCDC: ZULFOB (Geo)C10H26N5O15La
  6433 Lanthanum complex, CCDC: BEQPOC (Geo)C30H60N7O15La
  6434 Lanthanum complex, CCDC: FIVCIW (Geo)N6O18La
  6435 Lanthanum complex, CCDC: GOJQAX (Geo)C30H33N12O24La
  6436 Lanthanum(I) fluoride (Geo)FLa
  6437 Lanthanum(I) fluorideFLa
  6438 Lanthanum(III) oxide fluoride OFLa
  6439 Lanthanum(III) oxide fluoride (Geo)OFLa
  6440 Lanthanum(III) trifluoride (Geo)F3La
  6441 Lanthanum(III) trifluorideF3La
  6442 Lanthanum(III) tetrafluoride (Geo)F4La
  6443 Lanthanum(III) tetrafluoride, anionF4La
  6444 Lanthanum(III) hexafluoride (Geo)F6La
  6445 Lanthanum(III) hexafluorideF6La
  6446 Lanthanum complex, CCDC: ZIQXIG (Geo)C21H17O9F18La
  6447 Lanthanum complex, CCDC: GIMMIY (Geo)C22H36N5O17P2La
  6448 Lanthanum complex, CCDC: SUXLIG (Geo)C39H39N3O12P3La


ΔHf: -138.8 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: 6.7 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.: 5.6 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 fluoride
 D=6.734 DR=PW91D I=5.6 IR=PW91D H=-138.8 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.77198080 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.07029160 +1  122.4257356 +1    0.0000000 +0     1     2     0