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

ru(co)3(c3h6)ir   5988 Ru(CO)3(C3H6)I (Geo)

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    #  Species Formula
  5978 Technetium(III) oxide iodideOTcI
  5979 Tc(CO)5IC5O5TcI
  5980 Tc(CO)5I (Geo)C5O5TcI
  5981 Ruthenium(I) iodide (Geo)RuI
  5982 Ruthenium(I) iodideRuI
  5983 RuC9I (BEPJEL) (Geo)C9H11RuI
  5984 RuC9I (BEPJEL)C9H11RuI
  5985 Ru(Cp)2I(+) (RUTCIT10) (Geo)C10H10RuI
  5986 Ru(Cp)2I(+) (RUTCIT10)C10H10RuI
  5987 Ru(CO)3(C3H6)IC6H5O3RuI
  5988 Ru(CO)3(C3H6)I (Geo) C6H5O3RuI
  5989 Rhodium(I) iodide (Geo)RhI
  5990 Rhodium(I) iodideRhI
  5991 Rh(III)N4CI (HEFTER) (Geo)C13H19N5O4RhI
  5992 Rh(III)N4CI (HEFTER)C13H19N5O4RhI
  5993 Palladium F I (Geo)FPdI
  5994 Silver(I) iodide (Geo)AgI
  5995 Silver(I) iodideAgI
  5996 Indium iodideInI
  5997 Indium iodide (Geo)InI
  5998 In(III)N2IBrIn (CIHPOY) (Geo)C12H32N4Br3In2I


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.
  
 GNORM=3 PM7
Ru(CO)3(C3H6)I
 <Ru-C> <Ru-I> <> <Ru-C(CO)> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.28740700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.80710200 +1  177.7939162 +1    0.0000000 +0     1     2     0
  C     1.98394200 +1   95.2084094 +1  159.2345328 +1     1     2     3
  C     1.92801525 +1   95.0477525 +1   93.3570081 +1     1     2     4
  C     1.99169664 +1   89.7583767 +1   91.1042599 +1     1     2     5
  O     1.14982754 +1  131.2353688 +1  176.4263505 +1     4     2     1
  O     1.15549304 +1  129.5016840 +1 -179.1248789 +1     5     2     1
  O     1.14936497 +1  130.5509473 +1 -179.0409029 +1     6     2     1
  C     1.35998706 +1   73.2972816 +1  -67.1348155 +1     2     1     6
  C     1.45585029 +1  119.6807619 +1  -39.1289138 +1    10     2     1
  H     1.09520300 +1   72.7183520 +1 -135.4633728 +1     2     1    10
  H     1.07980268 +1  136.7427984 +1 -104.3172019 +1     2     1    12
  H     1.09169900 +1  122.0205000 +1  173.8263571 +1    10     2    11
  H     1.08170274 +1  119.3859311 +1  -65.1611204 +1    11    10     2
  H     1.08789434 +1  118.1176092 +1 -139.4204049 +1    11    10    15