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

tantalum(i) fluoride   7296 Tantalum(I) fluoride

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    #  Species Formula
  7286 Tantalum(V) (OMe)5C5H15O5Ta
  7287 Tantalum(V) (OEt)5 (Geo)C10H25O5Ta
  7288 Tantalum(V) (OEt)5C10H25O5Ta
  7289 Tantalum(V) (OPr)4 (Geo)C15H35O5Ta
  7290 Tantalum(V) (OPr)5 (Geo)C15H35O5Ta
  7291 Tantalum(V) (OPr)5C15H35O5Ta
  7292 Ta(II)(H2O)6 (Geo)H12O6Ta
  7293 Ta(CO)4O3 (DUSWIX) (Geo)C13H15O7Ta
  7294 Ta(CO)4O3 (DUSWIX)C13H15O7Ta
  7295 Tantalum(I) fluoride (Geo)FTa
  7296 Tantalum(I) fluoride FTa
  7297 Tantalum(III) trifluoride (Geo)F3Ta
  7298 Tantalum(III) trifluorideF3Ta
  7299 Tantalum(V) oxide trifluorideOF3Ta
  7300 Tantalum(V) oxide trifluoride (Geo)OF3Ta
  7301 Tantalum(V) tetrafluoride, cation (Geo)F4Ta
  7302 Tantalum(V) tetrafluoride, cationF4Ta
  7303 Tantalum(V) hexafluoride, anion (Geo)F6Ta
  7304 Tantalum(V) hexafluoride, anionF6Ta
  7305 Ta(V)S8 (COKXEF10) (Geo)C15H30N3S8Ta
  7306 Ta(V)S8 (COKXEF10)C15H30N3S8Ta


ΔHf: 14.1 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: 1.4 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.: 5.1 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 TRIPLET SHIFT=80 PULAY PM7
Tantalum(I) fluoride
 I=5.101 IR=PW91D D=1.405 DR=PW91D H=14.1 HR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.79137937 +1    0.0000000 +0    0.0000000 +0     1     0     0