Accuracy

Ru(III)N3I3 (PIDNEV)   6171 Ru(III)N3I3 (PIDNEV)

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    #  Species Formula
  6161 Zirconium triiodideZrI3
  6162 Niobium(III) triiodide (Geo)NbI3
  6163 Niobium(III) triiodideNbI3
  6164 Niobium(V) oxide triiodide (Geo)ONbI3
  6165 Niobium(V) oxide triiodideONbI3
  6166 Mo(III)I3O3 (FIRHUJ) (Geo)C12H24O3MoI3
  6167 Mo(III)I3O3 (FIRHUJ)C12H24O3MoI3
  6168 Technetium(III) triiodide (Geo)TcI3
  6169 Technetium(III) triiodideTcI3
  6170 Ru(III)N3I3 (PIDNEV) (Geo)C2H8N3ORuI3
  6171 Ru(III)N3I3 (PIDNEV) C2H8N3ORuI3
  6172 Indium triiodideInI3
  6173 Indium triiodide (Geo)InI3
  6174 Antimony triiodideSbI3
  6175 Sb(III)S3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6176 SbS3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6177 Carbon tetraiodide (Geo)CI4
  6178 Al(III)I2N2 (DIMAAL) (Geo)C4H12N2Al2I4
  6179 Al(III)I2N2 (DIMAAL)C4H12N2Al2I4
  6180 Silicon tetraiodide (Geo)SiI4
  6181 Silicon tetraiodideSiI4


ΔHf: -34.7 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
Ru(III)N3I3 (PIDNEV)
 H=-34.7 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.85552135 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.71349003 +1   87.3701967 +1    0.0000000 +0     1     2     0
  N     2.28592518 +1   87.6498678 +1   91.6494339 +1     1     2     3
  N     2.33880908 +1   92.6451965 +1   76.5301179 +1     1     2     4
  N     1.91378267 +1   95.1250482 +1  104.1257300 +1     1     2     5
  C     1.49454842 +1  108.4253450 +1   71.3966098 +1     4     1     2
  C     1.54339405 +1  110.2186078 +1   47.8883751 +1     7     4     1
  H     1.02192620 +1  108.5516716 +1 -120.1286066 +1     4     1     7
  H     1.01972580 +1  110.8598822 +1 -117.3460514 +1     4     1     9
  H     1.02169764 +1   95.1063124 +1   21.9578751 +1     5     1     2
  H     1.01629515 +1  118.3632220 +1  113.6960898 +1     5     1    11
  H     1.11742306 +1  108.6095128 +1 -120.7722049 +1     7     4     8
  H     1.11257861 +1  111.6822500 +1 -117.0882718 +1     7     4    13
  H     1.11289599 +1  109.3625886 +1 -178.7584009 +1     8     7     4
  H     1.11557415 +1  110.6480688 +1 -116.8533391 +1     8     7    15
  I     2.80661704 +1   91.2238598 +1  173.5987402 +1     1     6     2
  O     1.17961781 +1  127.9150383 +1  178.2305298 +1     6     2     1