Accuracy

cr(ii)(h2o)6   3172 Cr(II)(H2O)6

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    #  Species Formula
  3162 Cr(CO)4(C7)C11H8O4Cr
  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)6 H12O6Cr
  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


ΔHf: 58.1 kcal/mol,     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 OPEN(4,5) ALLVECS SYMMETRY PM7
Cr(II)(H2O)6
 H=58.1 HR=PW91D
 
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.19702418 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.19702418 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.19702418 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.19702418 +0   90.0000000 +0   90.0000000 +0     1     2     4
  O     2.19702418 +0   90.0000000 +0   90.0000000 +0     1     2     5
  O     2.19702418 +0   90.0000000 +0  180.0000000 +0     1     6     2
  H     0.97711474 +1  128.7280598 +1  -12.9195788 +1     2     1     3
  H     0.97684415 +1  129.7343796 +1 -178.1061327 +1     2     1     8
  H     0.97687261 +1  129.7830412 +1 -168.7159708 +1     7     1     5
  H     0.97711667 +1  128.7174931 +1 -179.4648214 +1     7     1    10
  H     0.97256182 +1  126.7826079 +1    3.5942626 +1     4     1     2
  H     0.97220315 +1  127.4964097 +1  177.8953599 +1     4     1    12
  H     0.97261177 +1  126.6648444 +1  176.6967150 +1     6     1     2
  H     0.97220267 +1  127.5775555 +1 -177.3298949 +1     6     1    14
  H     0.97355181 +1  128.3181572 +1  175.1996160 +1     3     1     2
  H     0.97380539 +1  127.6091469 +1  176.3287022 +1     3     1    16
  H     0.97356657 +1  128.2593997 +1    5.2409025 +1     5     1     2
  H     0.97372077 +1  127.7248464 +1 -178.3068397 +1     5     1    18
 
   2  1    3    4    5    6    7