Accuracy

li(ii)2i2n4 (sajvaa)   6029 Li(II)2I2N4 (SAJVAA)

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    #  Species Formula
  6019 Z-1,2-DiiodoetheneC2H2I2
  6020 Z-1,2-Diiodoethylene (Geo)C2H2I2
  6021 1,2-DiiodoethaneC2H4I2
  6022 1,2-DiiodopropaneC3H6I2
  6023 1,3-DiiodopropaneC3H6I2
  6024 1,2-DiiodobutaneC4H8I2
  6025 1,4-DiiodobutaneC4H8I2
  6026 1,2-DiiodobenzeneC6H4I2
  6027 1,2-Diiodobenzene (Geo)C6H4I2
  6028 Li(II)2I2N4 (SAJVAA) (Geo)C12H32Li2N4I2
  6029 Li(II)2I2N4 (SAJVAA) C12H32Li2N4I2
  6030 5,7-Diiodo-8-hydroxyquinolineC9H5NOI2
  6031 1,2 DiiodotetrafluoroethaneC2F4I2
  6032 Sodium iodide, dimer (Geo)Na2I2
  6033 Magnesium diiodideMgI2
  6034 Magnesium diiodide (Geo)MgI2
  6035 Al(III)C2I2(-) (CSIMAL) (Geo)C2H6AlI2
  6036 Al(III)C2I2(-) (CSIMAL)C2H6AlI2
  6037 Silicon diiodideSiI2
  6038 DiiodosilaneH2SiI2
  6039 C2PI (GUTJOU) (Geo)C10H6P2I2


ΔHf: -148.3 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
Li(II)2I2N4 (SAJVAA)
 H=-148.3 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     3.44003320 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.01884224 +1   55.7088812 +1    0.0000000 +0     1     2     0
  N     2.20134950 +1  130.1552584 +1  -87.4344263 +1     1     2     3
  C     1.48358213 +1  111.9095335 +1  -42.1584784 +1     4     1     2
  C     1.48781899 +1  101.2666912 +1 -117.1227228 +1     4     1     5
  C     1.55020451 +1  111.3112875 +1  -42.6612349 +1     6     4     1
  N     1.48815307 +1  111.3838625 +1   63.8052845 +1     7     6     4
  C     1.48175151 +1  111.2161803 +1   76.0714385 +1     8     7     6
  C     1.48359060 +1  109.9504616 +1  121.5143049 +1     8     7     9
  H     1.11505185 +1  109.1925705 +1  121.1997492 +1     6     4     7
  H     1.11289754 +1  112.2729624 +1  116.9398225 +1     6     4    11
  H     2.13563119 +1   93.9283508 +1  -96.1460042 +1     4     1     6
  H     1.78212354 +1   66.7875040 +1 -163.7944663 +1    13     4     1
  H     1.78424545 +1   59.5366813 +1   73.6265336 +1    14    13     4
  H     1.10065430 +1  113.9771664 +1 -172.0221105 +1     5     4     1
  H     1.10578142 +1  110.2532676 +1  121.5089086 +1     5     4    16
  H     1.10480394 +1  109.6051658 +1  117.6547680 +1     5     4    17
  H     1.11468568 +1  109.6444089 +1 -120.9258544 +1     7     6     8
  H     1.11285019 +1  108.4523343 +1 -115.0986325 +1     7     6    19
  H     1.10403924 +1  110.5525571 +1  -60.4132192 +1     9     8     7
  H     1.10036196 +1  114.1159687 +1  121.9316547 +1     9     8    21
  H     1.10654699 +1  109.6244302 +1  121.1221933 +1     9     8    22
  H     1.10096178 +1  113.9844062 +1  -59.9611433 +1    10     8     7
  H     1.10513608 +1  110.1859600 +1  121.4917966 +1    10     8    24
  H     1.10472717 +1  109.6477499 +1  117.7442337 +1    10     8    25
  I     3.01388555 +1   55.8623815 +1 -179.1437826 +1     2     1     3
  N     2.19748502 +1  135.3537981 +1   87.4189104 +1     2     1    27
  N     2.19971488 +1  137.8413611 +1  173.4187158 +1     2     1    28
  C     1.48176957 +1  112.6917033 +1  -80.8716646 +1    28     2     1
  C     1.48344012 +1  112.0861010 +1  124.1412260 +1    28     2    30
  C     1.48784055 +1  100.9943931 +1  117.0614434 +1    28     2    31
  C     1.48789042 +1  101.0578694 +1  169.9001020 +1    29     2     1
  C     1.48178942 +1  112.3941440 +1  118.6438392 +1    29     2    33
  C     1.48351549 +1  112.3309301 +1  124.1357171 +1    29     2    34
  H     1.10331695 +1  110.5786195 +1  -53.0789189 +1    30    28     2
  H     1.10050427 +1  114.0941337 +1 -121.9643664 +1    30    28    36
  H     1.10679492 +1  109.4646342 +1 -121.0031564 +1    30    28    37
  H     1.10066526 +1  114.0023534 +1  171.7191353 +1    31    28     2
  H     1.10587022 +1  110.2341834 +1 -121.5375439 +1    31    28    39
  H     1.10479866 +1  109.6221110 +1 -117.5680704 +1    31    28    40
  H     1.11514257 +1  109.1472197 +1  -77.9799129 +1    32    28     2
  H     1.11279403 +1  112.2581906 +1 -116.9368807 +1    32    28    42
  H     1.11476330 +1  109.2081587 +1  -78.4835826 +1    33    29     2
  H     1.11291401 +1  112.2405471 +1 -116.9509049 +1    33    29    44
  H     1.10399608 +1  110.5263597 +1  -52.7915017 +1    34    29     2
  H     1.10037439 +1  114.1183024 +1 -121.8812648 +1    34    29    46
  H     1.10651691 +1  109.5543159 +1 -121.1485885 +1    34    29    47
  H     1.10081260 +1  113.9923214 +1  171.4565534 +1    35    29     2
  H     1.10531583 +1  110.2071828 +1 -121.5310173 +1    35    29    49
  H     1.10475477 +1  109.6169362 +1 -117.6444103 +1    35    29    50
  C     1.10669549 +1   35.9374365 +1  -38.3400100 +1    15    14    13