Accuracy

cr(ii)(h2o)6r   3173 Cr(II)(H2O)6 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3163 Cr(O-t-butyl)4C16H36O4Cr
  3164 Cr(CO)4(Py)2C14H10N2O4Cr
  3165 Cr(CO)4(Piperidine)2C14H20N2O4Cr
  3166 Cr(NO)4N4O4Cr
  3167 Cr(NO)4 (Geo)N4O4Cr
  3168 Cr(CO)5C5O5Cr
  3169 Cr(CO)5(Py)C10H5NO5Cr
  3170 Cr(CO)5(Piperidine)C10H10NO5Cr
  3171 Cr(III)(H2O)6 (3+) (TAPBUH) (Geo)H12O6Cr
  3172 Cr(II)(H2O)6H12O6Cr
  3173 Cr(II)(H2O)6 (Geo) H12O6Cr
  3174 Chromium hexacarbonylC6O6Cr
  3175 Chromium hexacarbonyl (Geo)C6O6Cr
  3176 Cr(III)O3(1+) (BAPWIZ) (Geo)C10H18O6Cr
  3177 Cr(III)O6(1+) (ATOLAW) (Geo)C14H14O6Cr
  3178 Cr(III)O6 (ACACCR) (Geo)C15H21O6Cr
  3179 Chromium(III) EDTA (Geo)C10H12N2O8Cr
  3180 Cr(III)O6 (KOXACR)C4H4O10Cr
  3181 Cr(III)O6 (KOXACR) (Geo)C4H4O10Cr
  3182 Cr(III)(ox)3 (Geo)C6O12Cr
  3183 Cr(III)O6 (AMOXCR)C6O12Cr


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 SYMMETRY PM7
Cr(II)(H2O)6
 <Cr-O> GR=PW91D
 
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.10559200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.10559200 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.10559200 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.10559200 +0   90.0000000 +0   90.0000000 +0     1     2     4
  O     2.10559200 +0   90.0000000 +0   90.0000000 +0     1     2     5
  O     2.10559200 +0   90.0000000 +0  180.0000000 +0     1     6     2
  H     0.97835976 +1  127.2562149 +1  -50.7178904 +1     2     1     3
  H     0.97581014 +1  128.7431324 +1 -179.3556494 +1     2     1     8
  H     0.97581172 +1  128.7179339 +1 -131.6285761 +1     7     1     5
  H     0.97834803 +1  127.2972000 +1  178.6101394 +1     7     1    10
  H     0.97851086 +1  127.4177558 +1   45.7107056 +1     4     1     2
  H     0.97572534 +1  128.6487850 +1 -179.3100830 +1     4     1    12
  H     0.97865725 +1  127.3435172 +1  134.6174342 +1     6     1     2
  H     0.97561178 +1  128.7065493 +1  179.4895409 +1     6     1    14
  H     0.97592958 +1  128.7289703 +1  136.7244318 +1     3     1     2
  H     0.97890494 +1  127.2204117 +1 -178.9624679 +1     3     1    16
  H     0.97611339 +1  128.7018454 +1   44.3889970 +1     5     1     2
  H     0.97866757 +1  127.2575076 +1  178.3121937 +1     5     1    18
 
   2  1    3    4    5    6    7