Accuracy

tah3r   7273 TaH3 (Geo)

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    #  Species Formula
  7263 Trimethyl hafnium iodide (Geo)C3H9IHf
  7264 Trimethyl hafnium iodideC3H9IHf
  7265 Hafnium(IV) oxide diiodideOI2Hf
  7266 Hafnium(IV) hexaiodide, dianionI6Hf
  7267 Hafnium(IV) hexaiodide, dianion (Geo)I6Hf
  7268 Hafnium, dimerHf2
  7269 Tantalum, cationTa
  7270 Tantalum, atomTa
  7271 Tantalum, anionTa
  7272 TaH3H3Ta
  7273 TaH3 (Geo) H3Ta
  7274 Pentamethyl tantalum(V)C5H15Ta
  7275 Pentamethyl tantalum(V) (Geo)C5H15Ta
  7276 Ta(V)(Me)5 (DOSCIX) (Geo)C5H15Ta
  7277 Ta(V)(Me)5 (DOSCIX)C5H15Ta
  7278 Tantalum, pentakis(dimethylamino)- (Geo)C10H30N5Ta
  7279 Ta(II)(NH3)6H18N6Ta
  7280 Ta(II)(NH3)6 (Geo)H18N6Ta
  7281 Methyl tantalum(V) oxide dihydroxide (Geo)CH5O3Ta
  7282 Ta(Cp)(CO)4 (GISFIX) (Geo)C9H5O4Ta
  7283 Ta(Cp)(CO)4 (GISFIX)C9H5O4Ta


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 SHIFT=80 PM7
TaH3
 <Ta-H> GR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  H     1.75234900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     2.27756993 +1  124.7100781 +1    0.0000000 +0     1     2     0
  H     2.27866326 +1  124.9022847 +1   25.0411601 +1     1     2     3