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

os(co)3(c3h5)ir   7572 Os(CO)3(C3H5)I (Geo)

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    #  Species Formula
  7562 Osmium(IV) oxide dichlorideOCl2Os
  7563 Osmium(IV) oxide dichloride (Geo)OCl2Os
  7564 Osmium(III) trichlorideCl3Os
  7565 cis-tetrachlorodifluoroosmate(v) OsCl4F2(-) (Geo)F2Cl4Os
  7566 Os(III)Cl6 d5 (Geo)Cl6Os
  7567 Osmium(IV) oxide dibromideOBr2Os
  7568 Osmium(IV) oxide dibromide (Geo)OBr2Os
  7569 Osmium(III) tribromideBr3Os
  7570 Os(CO)4F2 (BEDKEB) (Geo)C4O4F12Sb2Os
  7571 Os(CO)3(C3H5)IC6H5O3IOs
  7572 Os(CO)3(C3H5)I (Geo) C6H5O3IOs
  7573 Osmium(IV) oxide diiodideOI2Os
  7574 Osmium(IV) oxide diiodide (Geo)OI2Os
  7575 Os(CO)4I2C4O4I2Os
  7576 Os(CO)4I2 (Geo)C4O4I2Os
  7577 Osmium(III) triiodideI3Os
  7578 Tetraiodo-fluoro-nitrosyl-osmium, dianion OsI4F(NO)(=) (Geo)NOFI4Os
  7579 Os2(C8H8)(CO)6C14H8O6Os2
  7580 Os2(C8H8)(CO)6 (Geo)C14H8O6Os2
  7581 Iridium, cationIr
  7582 Iridium, atomIr


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.
  
 SHIFT=20 PULAY PM7
Os(CO)3(C3H5)I
 <Os-C> <Os-I> <> <Os-C'> GR=PW91D
 Os     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.25052800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.81082100 +1  167.0390334 +1    0.0000000 +0     1     2     0
  C     1.96241500 +1   83.5099941 +1   39.0519441 +1     1     2     3
  C     1.82477444 +1  100.5516131 +1   91.0484098 +1     1     2     4
  C     1.87356372 +1  103.1988220 +1   92.4291978 +1     1     2     5
  O     1.14699984 +1  128.1704641 +1  177.2780538 +1     4     2     1
  O     1.16346964 +1  128.4677034 +1 -178.3296541 +1     5     2     1
  O     1.15537659 +1  137.1442629 +1  179.9341033 +1     6     2     1
  C     1.41613165 +1   65.6992969 +1   75.1986594 +1     2     1     3
  C     1.42337244 +1  122.6894019 +1  -59.2459055 +1    10     2     1
  H     1.08739212 +1  112.7070856 +1 -118.4458805 +1     2     1    10
  H     1.08926101 +1  122.9492076 +1 -130.5527931 +1     2     1    12
  H     1.11236310 +1  118.7849070 +1 -177.8237319 +1    10     2    11
  H     1.09063890 +1  123.7688317 +1  -45.5927387 +1    11    10     2
  H     1.09355474 +1  119.8659162 +1 -138.4725863 +1    11    10    15