Accuracy

RuN2(CO)2I2 (TAWVUI)   6105 RuN2(CO)2I2 (TAWVUI)

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    #  Species Formula
  6095 Zr(IV)(Cp)2I2 (IDCPZR) (Geo)C10H10ZrI2
  6096 Zr(IV)(Cp)2I2 (IDCPZR)C10H10ZrI2
  6097 Zirconium(IV) oxide diiodideOZrI2
  6098 Zirconium(IV) oxide diiodide (Geo)OZrI2
  6099 Bicyclopentadienyl molybdenum diiodideC10H10MoI2
  6100 Mo(Cp)2I2C10H10MoI2
  6101 Molybdenum(VI) dioxide diiodideO2MoI2
  6102 Molybdenum(VI) diiodide dioxide (Geo)O2MoI2
  6103 Ruthenium(IV) oxide diiodideORuI2
  6104 RuN2(CO)2I2 (TAWVUI) (Geo)C12H8N2O2RuI2
  6105 RuN2(CO)2I2 (TAWVUI) C12H8N2O2RuI2
  6106 Ru(CO)4I2 (FOJBIP) (Geo)C4O4RuI2
  6107 Ru(CO)4I2 (FOJBIP)C4O4RuI2
  6108 Ru(CO)4i2C4O4RuI2
  6109 Ru(CO)4i2 (Geo)C4O4RuI2
  6110 Palladium(II) diiodidePdI2
  6111 Pd(II)P2I2 (IMPPPD01) (Geo)C16H22P2PdI2
  6112 Cadmium diiodide (Geo)CdI2
  6113 Cd(II)N3I2 (JAQRUO) (Geo)C5H15N3CdI2
  6114 Cd(II)N3I2 (JAQRUO)C5H15N3CdI2
  6115 Cd(II)S2I2 (ZZZAWD01) (Geo)C2H8N4S2CdI2


ΔHf: -42.2 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.
  
 UHF PM7
RuN2(CO)2I2 (TAWVUI)
 H=-42.2 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.26260703 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.26255582 +1   72.5551793 +1    0.0000000 +0     1     2     0
  C     2.02522102 +1   98.9977527 +1  177.2943492 +1     1     2     3
  O     1.14942815 +1  170.3183420 +1  -35.7797021 +1     4     1     2
  I     2.84156378 +1   80.4361131 +1  -95.4781970 +1     1     2     4
  I     2.86384256 +1   97.7392964 +1 -179.0008445 +1     1     2     6
  C     1.34966101 +1  123.3743024 +1  179.3977754 +1     2     1     3
  C     1.39756656 +1  122.4099310 +1 -172.4104016 +1     8     2     1
  C     1.39308030 +1  118.7609602 +1    0.0331629 +1     9     8     2
  C     1.39290577 +1  119.2365399 +1   -0.0569484 +1    10     9     8
  C     1.40167855 +1  119.2931984 +1   -0.0543691 +1    11    10     9
  C     1.36321095 +1  117.3758515 +1   -5.6430189 +1     3     1     2
  C     1.40168724 +1  121.3262112 +1 -176.1274079 +1    13     3     1
  C     1.39287272 +1  119.2986904 +1    0.1590415 +1    14    13     3
  C     1.39296997 +1  119.2264883 +1    0.0450102 +1    15    14    13
  C     1.39752676 +1  118.7691390 +1   -0.1667879 +1    16    15    14
  C     2.02710668 +1  171.4706350 +1   99.4840440 +1     1     2     7
  H     1.09918390 +1  115.3837251 +1 -179.9276705 +1     8     2     9
  H     1.08926351 +1  120.1887020 +1 -179.9434301 +1     9     8    10
  H     1.09102448 +1  120.5333006 +1 -179.9593606 +1    10     9    11
  H     1.08923233 +1  120.0344804 +1 -179.9931853 +1    11    10    12
  H     1.08926563 +1  120.6484737 +1 -179.7805605 +1    14    13    15
  H     1.09104475 +1  120.2398540 +1 -179.9470077 +1    15    14    16
  H     1.08930334 +1  121.0490867 +1 -179.7477243 +1    16    15    17
  H     1.09925891 +1  122.1992335 +1 -179.5639832 +1    17    16    15
  O     1.14935226 +1  170.4766184 +1   28.6164420 +1    18     1     2