Accuracy

rhenium hexacarbonyl, cation   7451 Rhenium hexacarbonyl, cation

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    #  Species Formula
  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, cation C6O6Re
  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
  7460 Re(VII)S3O3(+) (JEMMET) (Geo)C6H12O3S3Re
  7461 Re(VII)S3O3(+) (JEMMET)C6H12O3S3Re


ΔHf: 17.1 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.
I.P.: 12.4 eV,     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=1 PM7
Rhenium hexacarbonyl, cation
 I=12.385 IR=PW91D H=17.1 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.95458706 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.95458143 +1   89.9641041 +1    0.0000000 +0     1     2     0
  C     1.95457437 +1   90.0360889 +1  179.9559184 +1     1     2     3
  C     1.95456559 +1   89.9546868 +1 -179.9959392 +1     1     4     2
  C     1.95458192 +1   89.9628322 +1  -89.9220102 +1     1     2     4
  C     1.95456903 +1   90.0391352 +1  179.9868289 +1     1     2     6
  O     1.14412254 +1  135.0041152 +1 -179.9838309 +1     2     3     1
  O     1.14413284 +1  134.9919447 +1 -179.9565053 +1     4     2     1
  O     1.14413211 +1  179.9933128 +1   40.7401017 +1     5     1     6
  O     1.14414188 +1  135.0022271 +1  179.9443006 +1     6     2     1
  O     1.14411315 +1  135.0017417 +1  179.9685890 +1     7     2     1
  O     1.14413262 +1  135.0021162 +1  179.9951909 +1     3     2     1