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

Mn(CO)3N2I (YOMHEN)   5914 Mn(CO)3N2I (YOMHEN)

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    #  Species Formula
  5904 Ti(III)Cp2I (PEMKOH)C18H26TiI
  5905 Vanadium(I) iodideVI
  5906 Vanadium(I) iodide (Geo)VI
  5907 Vanadium(V) iodide dioxideO2VI
  5908 Vanadium(V) iodide dioxide (Geo)O2VI
  5909 Chromium(I) iodideCrI
  5910 Chromium(I) iodide (Geo)CrI
  5911 Manganese(I) iodideMnI
  5912 Manganese(I) iodide (Geo)MnI
  5913 Mn(CO)3N2I (YOMHEN) (Geo)C13H8N2O3MnI
  5914 Mn(CO)3N2I (YOMHEN) C13H8N2O3MnI
  5915 Mn(CO)5I (VUCFAA) (Geo)C5O5MnI
  5916 Mn(CO)5IC5O5MnI
  5917 Manganese IS (Geo)HSMnI
  5918 Manganese I F PH2 SH (Geo)H3FPSMnI
  5919 Iron(I) iodide (Geo)FeI
  5920 Iron(I) iodideFeI
  5921 Fe(CO)3(C3H6)IC6H5O3FeI
  5922 FeC6I (ALCOFE10) (Geo)C6H5O3FeI
  5923 FeC6I (ALCOFE10)C6H5O3FeI
  5924 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