Accuracy

Ru(Cp)2I(plus) (RUTCIT10)   5985 Ru(Cp)2I(+) (RUTCIT10)

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    #  Species Formula
  5975 Technetium(I) iodideTcI
  5976 Technetium(III) oxide iodide (Geo)OTcI
  5977 Technetium(III) oxide iodideOTcI
  5978 Tc(CO)5IC5O5TcI
  5979 Tc(CO)5I (Geo)C5O5TcI
  5980 Ruthenium(I) iodide (Geo)RuI
  5981 Ruthenium(I) iodideRuI
  5982 RuC9I (BEPJEL) (Geo)C9H11RuI
  5983 RuC9I (BEPJEL)C9H11RuI
  5984 Ru(Cp)2I(+) (RUTCIT10) (Geo)C10H10RuI
  5985 Ru(Cp)2I(+) (RUTCIT10) C10H10RuI
  5986 Ru(CO)3(C3H6)IC6H5O3RuI
  5987 Ru(CO)3(C3H6)I (Geo)C6H5O3RuI
  5988 Rhodium(I) iodide (Geo)RhI
  5989 Rhodium(I) iodideRhI
  5990 Rh(III)N4CI (HEFTER) (Geo)C13H19N5O4RhI
  5991 Rh(III)N4CI (HEFTER)C13H19N5O4RhI
  5992 Palladium F I (Geo)FPdI
  5993 Silver(I) iodide (Geo)AgI
  5994 Silver(I) iodideAgI
  5995 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