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

tah3r   7274 TaH3 (Geo)

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    #  Species Formula
  7264 Trimethyl hafnium iodide (Geo)C3H9IHf
  7265 Trimethyl hafnium iodideC3H9IHf
  7266 Hafnium(IV) oxide diiodideOI2Hf
  7267 Hafnium(IV) hexaiodide, dianionI6Hf
  7268 Hafnium(IV) hexaiodide, dianion (Geo)I6Hf
  7269 Hafnium, dimerHf2
  7270 Tantalum, cationTa
  7271 Tantalum, atomTa
  7272 Tantalum, anionTa
  7273 TaH3H3Ta
  7274 TaH3 (Geo) H3Ta
  7275 Pentamethyl tantalum(V)C5H15Ta
  7276 Pentamethyl tantalum(V) (Geo)C5H15Ta
  7277 Ta(V)(Me)5 (DOSCIX) (Geo)C5H15Ta
  7278 Ta(V)(Me)5 (DOSCIX)C5H15Ta
  7279 Tantalum, pentakis(dimethylamino)- (Geo)C10H30N5Ta
  7280 Ta(II)(NH3)6H18N6Ta
  7281 Ta(II)(NH3)6 (Geo)H18N6Ta
  7282 Methyl tantalum(V) oxide dihydroxide (Geo)CH5O3Ta
  7283 Ta(Cp)(CO)4 (GISFIX) (Geo)C9H5O4Ta
  7284 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