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

re(ch3)2fr   7456 Dimethyl rhenium fluoride (Geo)

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    #  Species Formula
  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
  7455 Dimethyl rhenium fluorideC2H6FRe
  7456 Dimethyl rhenium fluoride (Geo) C2H6FRe
  7457 Re(CO)5FC5O5FRe
  7458 Re(CO)5F (Geo)C5O5FRe
  7459 Re(VI)S3N3 (KEKMAO) (Geo)C18H15N3S3Re
  7460 Re(VI)S3N3 (KEKMAO)C18H15N3S3Re
  7461 Re(VII)S3O3(+) (JEMMET) (Geo)C6H12O3S3Re
  7462 Re(VII)S3O3(+) (JEMMET)C6H12O3S3Re
  7463 Rhenium(I) chloride (Geo)ClRe
  7464 Rhenium(I) chlorideClRe
  7465 Dimethyl rhenium chlorideC2H6ClRe
  7466 Dimethyl rhenium chloride (Geo)C2H6ClRe


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 SHIFT=80 RELSCF=100 PULAY PM7
Dimethyl rhenium fluoride
 <Re-C> <><> <Re-F><C-Re-F> GR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.04523000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.10134760 +1  116.6210332 +1    0.0000000 +0     1     2     0
  F     1.90655700 +1  130.4940090 +1 -164.8627287 +1     1     2     3
  H     1.08976280 +1  111.2125079 +1 -172.5036887 +1     2     1     3
  H     1.09137886 +1  108.1818565 +1  120.6932198 +1     2     1     5
  H     1.09228784 +1  110.1741181 +1  118.8410329 +1     2     1     6
  H     1.09008450 +1  105.7169850 +1  171.3100795 +1     3     1     2
  H     1.08644542 +1  111.8383829 +1  118.7229880 +1     3     1     8
  H     1.08565239 +1  110.8529194 +1  122.3049706 +1     3     1     9