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

tantalum(v) oxide tribromide   7331 Tantalum(V) oxide tribromide

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    #  Species Formula
  7321 Ta(V)S3Cl3 (CIFMAF)C14H14S3Cl3Ta
  7322 Tantalum(V) tetrachloride, cation (Geo)Cl4Ta
  7323 Tantalum(V) tetrachloride, cationCl4Ta
  7324 Ta(IV)Cl4N2 (LATVUX) (Geo)C10H10N2Cl4Ta
  7325 Ta(IV)Cl4N2 (LATVUX)C10H10N2Cl4Ta
  7326 Tantalum pentachloride (Geo)Cl5Ta
  7327 Tantalum(V) pentachlorideCl5Ta
  7328 Ta(V)Cl6(-) (EMUCOE) (Geo)Cl6Ta
  7329 Tantalum(III) tribromide (Geo)Br3Ta
  7330 Tantalum(III) tribromideBr3Ta
  7331 Tantalum(V) oxide tribromide OBr3Ta
  7332 Tantalum(V) oxide tribromide (Geo)OBr3Ta
  7333 Tantalum(V) tetrabromide, cation (Geo)Br4Ta
  7334 Tantalum(V) tetrabromide, cationBr4Ta
  7335 Tantalum(III) triiodide (Geo)I3Ta
  7336 Tantalum(III) triiodideI3Ta
  7337 Tantalum(V) oxide triiodideOI3Ta
  7338 Tantalum(V) oxide triiodide (Geo)OI3Ta
  7339 Tantalum(V) tetraiodide, cation (Geo)I4Ta
  7340 Tantalum(V) tetraiodide, cationI4Ta
  7341 Ta6Cl12, dicationCl12Ta6


ΔHf: -193.2 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: 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.
  
 SHIFT=80 PM7
Tantalum(V) oxide tribromide
 D=1.372 DR=PW91D H=-193.2 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ta     1.66841241 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.57897415 +1   95.9432737 +1    0.0000000 +0     2     1     0
 Br     2.57907298 +1   95.9609931 +1  119.9266417 +1     2     1     3
 Br     2.57894602 +1   95.9400919 +1  119.9543865 +1     2     1     4