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

re(ii)(h2o)6   7447 Re(II)(H2O)6

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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)6 H12O6Re
  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
  7455 Dimethyl rhenium fluorideC2H6FRe
  7456 Dimethyl rhenium fluoride (Geo)C2H6FRe
  7457 Re(CO)5FC5O5FRe


ΔHf: 182.9 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.
  
 UHF CHARGE=2 SEXTET RELSCF=50 PM7
Re(II)(H2O)6
 H=182.9 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.97206558 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.21348771 +1   23.9634035 +1    0.0000000 +0     1     2     0
  O     4.11063105 +1  148.9595913 +1  106.1036304 +1     1     2     3
  O     3.78984657 +1   41.5815385 +1   49.1999519 +1     1     2     4
  O     5.22151267 +1   46.0481925 +1  172.1379446 +1     1     2     5
  O     2.18517240 +1  133.0019889 +1 -179.9163365 +1     1     6     2
  H     1.45551215 +1  136.0303950 +1    0.7794758 +1     2     1     3
  H     0.99699268 +1  116.4116021 +1 -156.3771344 +1     2     1     8
  H     0.96584219 +1  128.6866737 +1  -77.8005334 +1     7     1     3
  H     1.05952855 +1  124.1586362 +1 -174.3871985 +1     7     1    10
  H     0.97137302 +1  125.8947224 +1   99.4680737 +1     4     1     2
  H     0.97133291 +1  126.3973799 +1  163.4396594 +1     4     1    12
  H     0.98196557 +1  118.7584967 +1  122.5012867 +1     6     1     2
  H     0.98010411 +1  135.9911620 +1  173.7006447 +1     6     1    14
  H     0.99289764 +1  120.4976775 +1  -10.2997720 +1     3     1     2
  H     1.11498086 +1   99.4674824 +1 -113.7047347 +1     3     1    16
  H     0.96436031 +1  124.9743072 +1   98.5570386 +1     5     1     2
  H     0.96424409 +1  127.3171898 +1  162.8272348 +1     5     1    18