PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

re(iv)(h2o)6 d3_r   7444 Re(IV)(H2O)6 d3 (Geo)

(Previous)     (Back)     (Next)        

   

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


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=4 OPEN(3,3) PULAY SYMMETRY PM7
Re(IV)(H2O)6 d3
 <Re-O> GR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.08700000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.08700000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.08700000 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.08700000 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.08700000 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.08700000 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     1.03387449 +1  130.1875174 +1    0.0000000 +0     2     1     3
  H     1.03387449 +0  130.1875174 +0 -180.0000000 +0     2     1     3
  H     1.03387449 +0  130.1875174 +0    0.0000000 +0     7     1     3
  H     1.03387449 +0  130.1875174 +0  180.0000000 +0     7     1     3
  H     1.03387449 +0  130.1875174 +0   90.0000000 +0     4     1     3
  H     1.03387449 +0  130.1875174 +0  -90.0000000 +0     4     1     3
  H     1.03387449 +0  130.1875174 +0   90.0000000 +0     6     1     3
  H     1.03387449 +0  130.1875174 +0  -90.0000000 +0     6     1     3
  H     1.03387449 +0  130.1875174 +0   90.0000000 +0     3     1     2
  H     1.03387449 +0  130.1875174 +0  -90.0000000 +0     3     1     2
  H     1.03387449 +0  130.1875174 +0   90.0000000 +0     5     1     2
  H     1.03387449 +0  130.1875174 +0  -90.0000000 +0     5     1     2