Accuracy

in(iii)i2n2c (dacjia)   6118 In(III)I2N2C (DACJIA)

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    #  Species Formula
  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
  6116 Cd(II)S2I2 (ZZZAWD01)C2H8N4S2CdI2
  6117 In(III)I2N2C (DACJIA) (Geo)C8H21N2InI2
  6118 In(III)I2N2C (DACJIA) C8H21N2InI2
  6119 Tin diiodide (Geo)SnI2
  6120 Tin diiodideSnI2
  6121 Dimethyltin diiodide (Geo)C2H6SnI2
  6122 Dimethyltin diiodideC2H6SnI2
  6123 Sn(IV)S4I2 (CARSNB) (Geo)C6H10O2S4SnI2
  6124 Sn(IV)S4I2 (CARSNB)C6H10O2S4SnI2
  6125 Sb(III)C2I2(-) (ELECED) (Geo)C2H6SbI2
  6126 Sb(III)C2I2(-) (ELECED)C2H6SbI2
  6127 Te(IV)C2I2 (DIDMTE) (Geo)C2H6TeI2
  6128 Te(IV)C2I2 (DIDMTE)C2H6TeI2


ΔHf: -44.2 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
In(III)I2N2C (DACJIA)
 H=-44.2 HR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.76528351 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.74425260 +1  101.0478503 +1    0.0000000 +0     1     2     0
  N     2.51390592 +1  158.2231486 +1  131.8179677 +1     1     2     3
  C     2.20675919 +1   99.5719307 +1  115.2978062 +1     1     2     4
  C     1.49498273 +1  107.8139209 +1  -48.8230101 +1     4     1     2
  C     1.53878213 +1  109.9011469 +1   50.8537835 +1     6     4     1
  C     1.52087225 +1  113.9367413 +1   66.6560430 +1     5     1     2
  C     1.49445118 +1  111.3162175 +1  120.2647482 +1     4     1     6
  C     1.49453162 +1  112.4451701 +1  120.3446835 +1     4     1     9
  C     2.40819362 +1  144.4719003 +1  -41.1364348 +1     7     6     4
  C     2.41764407 +1   60.5699861 +1  -68.1881178 +1    11     7     6
  H     1.11546948 +1  108.7837309 +1 -120.9666343 +1     6     4     7
  H     1.11151376 +1  112.3447233 +1 -116.9323630 +1     6     4    13
  H     1.11270856 +1  109.2420250 +1 -142.6504108 +1     7     6    11
  H     1.11335846 +1  109.8523683 +1 -115.5691798 +1     7     6    15
  H     1.09894048 +1  107.0047332 +1 -122.1215466 +1     5     1     8
  H     1.09681516 +1  108.1344565 +1 -115.2344281 +1     5     1    17
  H     1.09755988 +1  110.6254188 +1 -178.5871855 +1     8     5     1
  H     1.09657632 +1  112.6386873 +1 -119.6270052 +1     8     5    19
  H     1.09842437 +1  112.4812549 +1 -121.3396174 +1     8     5    20
  H     1.10077579 +1  110.8806037 +1  -52.1494218 +1     9     4     1
  H     1.10067038 +1  113.2451719 +1 -121.6253721 +1     9     4    22
  H     1.10605443 +1  109.7481718 +1 -120.2836954 +1     9     4    23
  H     1.10312180 +1  111.2434315 +1   66.4302764 +1    10     4     1
  H     1.10586817 +1  109.5581396 +1 -118.1692044 +1    10     4    25
  H     1.10005499 +1  113.2148630 +1 -120.7316927 +1    10     4    26
  H     1.10549358 +1  145.7892174 +1   12.1900491 +1    11     7    12
  H     1.10097455 +1   86.0471418 +1 -113.7223394 +1    11     7    28
  H     1.10188274 +1   98.0675342 +1 -107.9745423 +1    11     7    29
  H     1.10240754 +1  147.0005735 +1   31.5592325 +1    12    11     7
  H     1.10087585 +1   90.3967465 +1 -124.9022987 +1    12    11    31
  H     1.10711166 +1   92.6855439 +1 -107.2109965 +1    12    11    32
  N     1.50157181 +1  110.9617713 +1 -120.8969626 +1     7     6    16