Accuracy

lanthanum(iii) hexafluoride   6445 Lanthanum(III) hexafluoride

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    #  Species Formula
  6435 Lanthanum complex, CCDC: GOJQAX (Geo)C30H33N12O24La
  6436 Lanthanum(I) fluoride (Geo)FLa
  6437 Lanthanum(I) fluorideFLa
  6438 Lanthanum(III) oxide fluorideOFLa
  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) hexafluoride F6La
  6446 Lanthanum complex, CCDC: ZIQXIG (Geo)C21H17O9F18La
  6447 Lanthanum complex, CCDC: GIMMIY (Geo)C22H36N5O17P2La
  6448 Lanthanum complex, CCDC: SUXLIG (Geo)C39H39N3O12P3La
  6449 Lanthanum complex, CCDC: QUBWIT (Geo)C12H32N3O23P4La
  6450 Lanthanum complex, CCDC: FOPJOJ (Geo)C76H68N3O8P6La
  6451 Lanthanum complex, CCDC: RIDSIG (Geo)C41H44B2N12O7F3SLa
  6452 Lanthanum complex, CCDC: PIRSEO (Geo)C19H38N8O8F3SLa
  6453 Lanthanum complex, CCDC: HELHOV (Geo)C22H43N3O10F3SLa
  6454 Lanthanum complex, CCDC: GULFOI (Geo)C2H14N2O7S2La
  6455 Lanthanum complex, CCDC: ZUWFOM (Geo)C27H30N9S3La


ΔHf: -388.0 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.
  
 SYMMETRY CHARGE=-3 PM7
Lanthanum(III) hexafluoride
 H=-388.0 HR=PW91D
 
  F     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 La     2.25001919 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.25001919 +1   90.0001410 +1    0.0000000 +0     2     1     0
  F     2.25001919 +1   89.9999060 +1  179.9999530 +1     2     3     1
  F     2.25001919 +1   90.0000450 +1 -179.9999760 +1     2     1     3
  F     2.25001919 +1   90.0000680 +1  -90.0000240 +1     2     1     5
  F     2.25001919 +1   90.0001180 +1  180.0000000 +1     2     1     6
 
   2  1    3    4    5    6    7