Accuracy

Re(CO)6(plus) (FUZJOZ)   7449 Re(CO)6(+) (FUZJOZ)

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    #  Species Formula
  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
  7455 Dimethyl rhenium fluoride (Geo)C2H6FRe
  7456 Re(CO)5FC5O5FRe
  7457 Re(CO)5F (Geo)C5O5FRe
  7458 Re(VI)S3N3 (KEKMAO) (Geo)C18H15N3S3Re
  7459 Re(VI)S3N3 (KEKMAO)C18H15N3S3Re


ΔHf: 16.6 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=1 PM7
Re(CO)6(+) (FUZJOZ)
 H=16.6 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.95475943 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.95465470 +1   89.7974310 +1    0.0000000 +0     1     2     0
  C     1.95460457 +1   89.9487926 +1   89.7206993 +1     1     2     3
  C     1.95440351 +1   90.2154875 +1   90.4788823 +1     1     2     4
  C     1.95463835 +1   90.0678312 +1   89.5770678 +1     1     2     5
  O     1.14419141 +1  135.0614173 +1 -179.9347196 +1     2     3     1
  O     1.14420054 +1  135.0435724 +1  179.5831121 +1     3     2     1
  O     1.14412646 +1  135.0068183 +1 -179.6450186 +1     4     2     1
  O     1.14420338 +1  134.9577124 +1  179.9484627 +1     5     2     1
  O     1.14422232 +1  179.5815809 +1   92.3331200 +1     6     1     2
  C     1.95451418 +1  179.9569522 +1  -57.3033177 +1     1     2     6
  O     1.14417225 +1  179.9564869 +1 -141.5340394 +1    12     1     5