Accuracy

in(iii)(h2o)6r   5423 In(III)(H2O)6 (Geo)

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    #  Species Formula
  5413 Trimethyl indiumC3H9In
  5414 In(III)C4(-) (CMEIND) (Geo)C4H12In
  5415 In(III)C4(-) (CMEIND)C4H12In
  5416 In(III)(NH3)6H18N6In
  5417 In(III)(NH3)6 (Geo)H18N6In
  5418 Indium oxideOIn
  5419 Indium hydroxideHOIn
  5420 Indium tri-hydroxideH3O3In
  5421 Indium tri-hydroxide (Geo)H3O3In
  5422 In(III)(H2O)6H12O6In
  5423 In(III)(H2O)6 (Geo) H12O6In
  5424 In(III)O6 (ACACIN) (Geo)C15H21O6In
  5425 In(III)O6 (ACACIN)C15H21O6In
  5426 In(III)(pc)3(3-)C18H12O6In
  5427 In(III)(pc)3(3-) (Geo)C18H12O6In
  5428 In(III)N2O6 (BPACIN) (Geo)C16H17N2O6In
  5429 In(III)N2O6 (BPACIN)C16H17N2O6In
  5430 Indium(III)(EDTA) (Geo)C10H12N2O8In
  5431 Indium(III)(EDTA)C10H12N2O8In
  5432 In(III)(Ox)3(3-)C6O12In
  5433 In(III)(Ox)3(3-) (Geo)C6O12In


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=3 PM7
In(III)(H2O)6
 <In-O> GR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22530500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.18921053 +1   89.7467609 +1    0.0000000 +0     1     2     0
  O     2.18955165 +1   89.6179538 +1   89.8464325 +1     1     2     3
  O     2.18923771 +1   90.0326345 +1   89.7469481 +1     1     2     4
  O     2.18886031 +1   89.5328107 +1   90.1401709 +1     1     2     5
  O     2.18803355 +1   90.0247178 +1 -179.9934306 +1     1     6     2
  H     0.98893270 +1  127.0894428 +1    0.0739089 +1     2     1     3
  H     0.98885777 +1  127.1337277 +1  179.9157983 +1     2     1     8
  H     0.98889915 +1  127.1490939 +1    0.6350548 +1     7     1     3
  H     0.98890368 +1  127.0420970 +1  178.6229023 +1     7     1    10
  H     0.98869205 +1  127.0038375 +1   -0.0114277 +1     4     1     2
  H     0.98884245 +1  127.2127432 +1 -179.9205500 +1     4     1    12
  H     0.98889946 +1  127.0895845 +1  179.9125510 +1     6     1     2
  H     0.98863380 +1  127.0896062 +1 -179.9115131 +1     6     1    14
  H     0.98874490 +1  127.0956619 +1   90.2036225 +1     3     1     2
  H     0.98885423 +1  127.0972546 +1  179.5916031 +1     3     1    16
  H     0.98879318 +1  127.1040105 +1   89.8417973 +1     5     1     2
  H     0.98871573 +1  127.0948632 +1 -179.5062610 +1     5     1    18