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

rh(co)5r   5124 Rhodium pentacarbonyl, cation (Geo)

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    #  Species Formula
  5114 Rh(III)N6(3+) (VENYAO) (Geo)C12H18N6Rh
  5115 Rh(III)N6(3+) (VENYAO)C12H18N6Rh
  5116 Rh(III)N6(3+) (HOHKEU) (Geo)C12H30N6Rh
  5117 Rh(III)N6(3+) (HOHKEU)C12H30N6Rh
  5118 Rhodium(II) oxideORh
  5119 Rhodium(II) oxide (Geo)ORh
  5120 Rh(III)N6(3+) (LEJCUY) (Geo)C18H39N7O2Rh
  5121 Rhodium tetracarbonyl, anion (Geo)C4O4Rh
  5122 Rhodium tetracarbonyl, anionC4O4Rh
  5123 Rh(III)N6 (GOYRER) (Geo)C24H16N6O4Rh
  5124 Rhodium pentacarbonyl, cation (Geo) C5O5Rh
  5125 Rhodium pentacarbonyl, cationC5O5Rh
  5126 Rhodium(III) hexaquo (Geo)H12O6Rh
  5127 Rh(II)(H2O)6H12O6Rh
  5128 Rh(II)(H2O)6 (Geo)H12O6Rh
  5129 Rh(III)O6(3-) (CAZCIP) (Geo)C6O12Rh
  5130 Rhodium(I) fluoride (Geo)FRh
  5131 Rhodium(I) fluorideFRh
  5132 Rh(III)P3C3 (KIJSEB) (Geo)C12H36P3Rh
  5133 Rh(III)P3C3 (TOXBEN) (Geo)C14H36P3Rh
  5134 Rhodium sulfideSRh


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 SHIFT=80 PULAY PM7
Rhodium pentacarbonyl, cation
 <Rh-C(eq)> <><> <Rh-C(ax)> <C(eq)-Rh-C(ax)> GR=PW91D
 Rh     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.99762700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.95716776 +1  167.8552206 +1    0.0000000 +0     1     2     0
  C     2.17504300 +1  101.2445240 +1  174.1392762 +1     1     2     3
  C     1.94750781 +1   90.5289394 +1   94.4845296 +1     1     2     4
  C     1.96093351 +1   88.6843033 +1  175.3558045 +1     1     2     5
  O     1.13240148 +1  168.5764880 +1  105.9793846 +1     3     2     5
  O     1.15149519 +1  106.9271582 +1  -73.6989485 +1     4     2     1
  O     1.13199330 +1  135.2188394 +1  179.5802412 +1     5     2     1
  O     1.13225659 +1  131.9405348 +1  178.2101095 +1     6     2     1
  O     1.13191935 +1  167.6051476 +1  171.6019211 +1     2     3     4