Accuracy

ta(ii)(h2o)6r   7291 Ta(II)(H2O)6 (Geo)

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    #  Species Formula
  7281 Methyl tantalum(V) oxide dihydroxide (Geo)CH5O3Ta
  7282 Ta(Cp)(CO)4 (GISFIX) (Geo)C9H5O4Ta
  7283 Ta(Cp)(CO)4 (GISFIX)C9H5O4Ta
  7284 Tantalum(V) (OEt)4 (Geo)C5H15O5Ta
  7285 Tantalum(V) (OMe)5C5H15O5Ta
  7286 Tantalum(V) (OEt)5 (Geo)C10H25O5Ta
  7287 Tantalum(V) (OEt)5C10H25O5Ta
  7288 Tantalum(V) (OPr)4 (Geo)C15H35O5Ta
  7289 Tantalum(V) (OPr)5 (Geo)C15H35O5Ta
  7290 Tantalum(V) (OPr)5C15H35O5Ta
  7291 Ta(II)(H2O)6 (Geo) H12O6Ta
  7292 Ta(CO)4O3 (DUSWIX) (Geo)C13H15O7Ta
  7293 Ta(CO)4O3 (DUSWIX)C13H15O7Ta
  7294 Tantalum(I) fluoride (Geo)FTa
  7295 Tantalum(I) fluorideFTa
  7296 Tantalum(III) trifluoride (Geo)F3Ta
  7297 Tantalum(III) trifluorideF3Ta
  7298 Tantalum(V) oxide trifluorideOF3Ta
  7299 Tantalum(V) oxide trifluoride (Geo)OF3Ta
  7300 Tantalum(V) tetrafluoride, cation (Geo)F4Ta
  7301 Tantalum(V) tetrafluoride, cationF4Ta


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.
  
 CHARGE=2 UHF SHIFT=80 PM7
Ta(II)(H2O)6
 <Ta-O> GR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.30263700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.16010323 +1   69.3375745 +1    0.0000000 +0     1     2     0
  O     2.16541807 +1   72.3027873 +1  155.1775399 +1     1     2     3
  O     2.16997282 +1  146.5031400 +1    1.9489270 +1     1     2     4
  O     1.70387855 +1   86.7935893 +1   98.5639735 +1     1     2     5
  O     2.17178858 +1   92.5528121 +1 -140.6195005 +1     1     6     2
  H     0.98332723 +1  128.6949507 +1  -82.0748246 +1     2     1     3
  H     0.98699773 +1  126.5426351 +1 -167.1551164 +1     2     1     8
  H     1.00024535 +1  123.4271325 +1  143.3863637 +1     7     1     4
  H     0.99164165 +1  134.1302690 +1 -172.8070435 +1     7     1    10
  H     0.99900812 +1  125.2724313 +1   75.6445914 +1     4     1     2
  H     0.99283754 +1  132.8225695 +1 -179.6512468 +1     4     1    12
  H     2.28286839 +1  170.3743124 +1  -81.3287075 +1     6     1     2
  H     2.31395386 +1  170.5808810 +1  178.8038034 +1     6     1    14
  H     0.99430611 +1  131.3473521 +1  136.2212516 +1     3     1     2
  H     0.99917007 +1  126.0677183 +1 -175.5490392 +1     3     1    16
  H     0.99160386 +1  134.1485285 +1  -77.8577361 +1     5     1     2
  H     1.00055255 +1  123.5891565 +1  174.1328646 +1     5     1    18