Accuracy

re(ii)(h2o)6 d5_r   7444 Re(II)(H2O)6 d5 (Geo)

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    #  Species Formula
  7434 Re(Cp)(CO)3 (COCPRE)C8H5O3Re
  7435 ReC6(CO)3(+) (CIZNUU) (Geo)C12H12O3Re
  7436 ReC6(CO)3(+) (CIZNUU)C12H12O3Re
  7437 Re(VII)O4(-) (AMOGOY) (Geo)O4Re
  7438 Re(VII)O4(-) (AMOGOY)O4Re
  7439 Rhenium pentacarbonyl, anion (Geo)C5O5Re
  7440 Rhenium pentacarbonyl, anionC5O5Re
  7441 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re
  7442 Re(V)O5(-) (HEFYAS)C12H8O5Re
  7443 Re(IV)(H2O)6 d3 (Geo)H12O6Re
  7444 Re(II)(H2O)6 d5 (Geo) H12O6Re
  7445 Re(II)(H2O)6 2TgH12O6Re
  7446 Re(II)(H2O)6H12O6Re
  7447 Re(II)(H2O)6 (Geo)H12O6Re
  7448 Re(CO)6(+) (FUZJOZ) (Geo)C6O6Re
  7449 Re(CO)6(+) (FUZJOZ)C6O6Re
  7450 Rhenium hexacarbonyl, cation (Geo)C6O6Re
  7451 Rhenium hexacarbonyl, cationC6O6Re
  7452 Rhenium(I) fluoride (Geo)FRe
  7453 Rhenium(I) fluorideFRe
  7454 Dimethyl rhenium fluorideC2H6FRe


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(5,5) PULAY SYMMETRY PM7
Re(II)(H2O)6 d5
 <Re-O> GR=PW91D
 
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.45000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.45000000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.45000000 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.45000000 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.45000000 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.45000000 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     0.97277840 +1  127.7563197 +1    0.0000000 +0     2     1     3
  H     0.97277840 +0  127.7563197 +0 -180.0000000 +0     2     1     3
  H     0.97277840 +0  127.7563197 +0    0.0000000 +0     7     1     3
  H     0.97277840 +0  127.7563197 +0  180.0000000 +0     7     1     3
  H     0.97277840 +0  127.7563197 +0   90.0000000 +0     4     1     3
  H     0.97277840 +0  127.7563197 +0  -90.0000000 +0     4     1     3
  H     0.97277840 +0  127.7563197 +0   90.0000000 +0     6     1     3
  H     0.97277840 +0  127.7563197 +0  -90.0000000 +0     6     1     3
  H     0.97277840 +0  127.7563197 +0   90.0000000 +0     3     1     2
  H     0.97277840 +0  127.7563197 +0  -90.0000000 +0     3     1     2
  H     0.97277840 +0  127.7563197 +0   90.0000000 +0     5     1     2
  H     0.97277840 +0  127.7563197 +0  -90.0000000 +0     5     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19