Accuracy

Mn(CO)3N2I (YOMHEN)   5913 Mn(CO)3N2I (YOMHEN)

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    #  Species Formula
  5903 Ti(III)Cp2I (PEMKOH)C18H26TiI
  5904 Vanadium(I) iodideVI
  5905 Vanadium(I) iodide (Geo)VI
  5906 Vanadium(V) iodide dioxideO2VI
  5907 Vanadium(V) iodide dioxide (Geo)O2VI
  5908 Chromium(I) iodideCrI
  5909 Chromium(I) iodide (Geo)CrI
  5910 Manganese(I) iodideMnI
  5911 Manganese(I) iodide (Geo)MnI
  5912 Mn(CO)3N2I (YOMHEN) (Geo)C13H8N2O3MnI
  5913 Mn(CO)3N2I (YOMHEN) C13H8N2O3MnI
  5914 Mn(CO)5I (VUCFAA) (Geo)C5O5MnI
  5915 Mn(CO)5IC5O5MnI
  5916 Manganese IS (Geo)HSMnI
  5917 Manganese I F PH2 SH (Geo)H3FPSMnI
  5918 Iron(I) iodide (Geo)FeI
  5919 Iron(I) iodideFeI
  5920 Fe(CO)3(C3H6)IC6H5O3FeI
  5921 FeC6I (ALCOFE10) (Geo)C6H5O3FeI
  5922 FeC6I (ALCOFE10)C6H5O3FeI
  5923 Cobalt(I) iodideCoI


ΔHf: -83.2 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.
  
 PM7
Mn(CO)3N2I (YOMHEN)
 H=-83.2 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Mn     2.45904482 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.91070766 +1   87.6087131 +1    0.0000000 +0     2     1     0
  C     2.44463055 +1  143.6153698 +1   89.0935522 +1     3     2     1
  C     1.39020138 +1   90.7858865 +1 -179.0864259 +1     4     3     2
  C     1.39105915 +1  118.6684945 +1    0.2774924 +1     5     4     3
  C     1.36794437 +1  128.3171618 +1 -178.4779113 +1     3     2     4
  C     2.38311962 +1   80.3551554 +1  178.3354231 +1     3     2     7
  C     1.39675295 +1  156.4299456 +1  179.2479512 +1     8     3     2
  C     1.39018793 +1  119.2247797 +1  178.4026453 +1     9     8     3
  C     1.39123513 +1  118.6571827 +1   -0.1757376 +1    10     9     8
  C     1.39795448 +1  120.1822092 +1    0.5791779 +1    11    10     9
  C     1.85260155 +1   92.1424895 +1  178.0418894 +1     2     1     3
  C     1.85263018 +1   92.2062913 +1   88.0030349 +1     2     1    13
  C     1.84592052 +1   89.2243514 +1 -178.4929101 +1     2    14     1
  N     1.36804180 +1  122.3111564 +1   -0.0279081 +1    12    11    10
  O     1.15224511 +1  130.9939085 +1 -177.6842990 +1    13     1     2
  O     1.15236684 +1  131.1397888 +1  177.7153419 +1    14     1     2
  O     1.15292951 +1  179.0484676 +1   75.7212383 +1    15     2    13
  H     1.08898193 +1  148.6957401 +1  179.4951457 +1     4     3     5
  H     1.08983262 +1  120.5635293 +1  179.6474951 +1     5     4     6
  H     1.09091039 +1  120.6160141 +1  179.3335760 +1     6     5     4
  H     1.10135284 +1  118.9901872 +1    0.1529700 +1     7     3     2
  H     1.08896282 +1  120.2475100 +1 -179.5289453 +1     9     8    10
  H     1.08980608 +1  120.5761435 +1 -179.6723179 +1    10     9    11
  H     1.09093252 +1  120.6044122 +1 -179.7861284 +1    11    10    12
  H     1.10136340 +1  118.6963746 +1 -179.1179710 +1    12    11    16
  C     1.38666118 +1  114.9447297 +1    0.4577379 +1     3     2     8