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

Ru(Cp)2I(plus) (RUTCIT10)   5986 Ru(Cp)2I(+) (RUTCIT10)

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    #  Species Formula
  5976 Technetium(I) iodideTcI
  5977 Technetium(III) oxide iodide (Geo)OTcI
  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


ΔHf: 222.4 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.
  
 CHARGE=1 UHF PM7
Ru(Cp)2I(+) (RUTCIT10)
 H=222.4 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.72354693 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.26210080 +1  115.4364043 +1    0.0000000 +0     1     2     0
  C     1.43453293 +1   70.8725885 +1 -144.4348160 +1     3     1     2
  C     1.43434566 +1  108.6306205 +1   63.2541904 +1     4     3     1
  C     2.22056328 +1   82.0110404 +1  164.6426683 +1     1     2     3
  C     1.44823924 +1   70.8953099 +1  -87.0119797 +1     6     1     2
  C     1.42205669 +1  108.0939590 +1  -64.2412173 +1     7     6     1
  C     1.43439340 +1  107.5519148 +1    1.5966097 +1     8     7     6
  C     1.42179986 +1   73.2183963 +1 -116.5303126 +1     6     1     7
  H     2.23325610 +1  130.2920271 +1    4.0235788 +1     5     4     3
  H     2.23283530 +1   86.3148545 +1  135.0192349 +1     3     1     4
  H     1.08506575 +1  130.4811606 +1  103.6566906 +1     3     1    12
  H     1.08205311 +1  124.8512082 +1  166.0428980 +1     4     3     5
  H     1.08507313 +1  125.9479889 +1  166.1498030 +1     5     4    11
  H     1.08733883 +1  133.7093224 +1 -123.0187326 +1     6     1    10
  H     1.08748811 +1  124.8667804 +1 -165.2167912 +1     7     6     8
  H     1.08508545 +1  126.0364432 +1 -172.6638441 +1     8     7     9
  H     1.08210158 +1  124.8783838 +1 -168.8105591 +1     9     8     7
  H     1.08503752 +1  126.0279839 +1 -126.0661432 +1    10     6     1
  C     1.08745015 +1   31.3212789 +1  -16.2955353 +1    11     5     4
  C     1.08721014 +1   31.3456556 +1  -44.2264873 +1    12     3     1