Accuracy

ca(ii)n4i2 (taqqeh)   6045 Ca(II)N4I2 (TAQQEH)

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    #  Species Formula
  6035 Al(III)C2I2(-) (CSIMAL) (Geo)C2H6AlI2
  6036 Al(III)C2I2(-) (CSIMAL)C2H6AlI2
  6037 Silicon diiodideSiI2
  6038 DiiodosilaneH2SiI2
  6039 C2PI (GUTJOU) (Geo)C10H6P2I2
  6040 Potassium iodide, dimer (Geo)K2I2
  6041 Potassium iodide, dimerK2I2
  6042 Calcium diiodide (Geo)CaI2
  6043 Calcium diiodideCaI2
  6044 Ca(II)N4I2 (TAQQEH) (Geo)C20H16N4CaI2
  6045 Ca(II)N4I2 (TAQQEH) C20H16N4CaI2
  6046 Ca(II)N5I2 (TANQOO) (Geo)C10H15N5CaI2
  6047 Ca(II)N5I2 (TANQOO)C10H15N5CaI2
  6048 Titanium diiodideTiI2
  6049 Ti(III)I2N4(+) (KADVIU) (Geo)C8H12N4TiI2
  6050 Titanium(IV) oxide diiodide (Geo)OTiI2
  6051 Titanium(IV) oxide diiodideOTiI2
  6052 Cr(III)CpI2 (Geo)C5H5CrI2
  6053 Cr(III)CpI2C5H5CrI2
  6054 Chromium(VI) diiodide dioxideO2CrI2
  6055 Chromium(VI) diiodide dioxide (Geo)O2CrI2


ΔHf: 19.9 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
Ca(II)N4I2 (TAQQEH)
 H=19.9 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.47606846 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.61842733 +1   68.5685971 +1    0.0000000 +0     1     2     0
  I     2.89990182 +1   87.5032200 +1 -127.0426108 +1     1     2     3
  C     4.60526621 +1  178.8243134 +1   59.8184509 +1     1     2     4
  C     1.39515348 +1  108.3604939 +1 -176.6720594 +1     5     1     2
  C     1.39117396 +1  119.3082129 +1   10.9787767 +1     6     5     1
  C     1.40273312 +1  118.8106407 +1   -1.2964990 +1     7     6     5
  N     2.58023203 +1  128.4050346 +1   15.5664736 +1     1     2     5
  C     1.35272484 +1  105.4000254 +1 -150.0744521 +1     9     1     2
  C     1.39969956 +1  122.4564537 +1  134.3282528 +1    10     9     1
  C     1.39547589 +1  118.3579089 +1   -0.4154653 +1    11    10     9
  C     1.39241749 +1  119.4333201 +1    0.8731005 +1    12    11    10
  C     1.34599204 +1  117.4795236 +1  134.9335686 +1     9     1    10
  H     1.08658645 +1  129.8354274 +1 -167.9683954 +1     5     1     6
  H     1.09031472 +1  120.2446178 +1  179.7920195 +1     6     5     7
  H     1.08755223 +1  121.1214720 +1 -179.2419124 +1     7     6     8
  H     1.10167781 +1  120.9042291 +1 -179.8289683 +1     8     7     6
  H     1.08734550 +1  120.8634083 +1 -177.8763603 +1    11    10    12
  H     1.09080807 +1  120.0513130 +1 -179.1871222 +1    12    11    13
  H     1.08704289 +1  120.8920688 +1 -179.2836695 +1    13    12    11
  H     1.09986463 +1  116.1401721 +1   50.6356051 +1    14     9     1
  I     2.91650271 +1   88.5328541 +1  131.1244974 +1     1     2     9
  C     1.35299842 +1  114.6017016 +1   -7.9488683 +1     2     1     3
  C     1.40037467 +1  122.2166993 +1  168.6680465 +1    24     2     1
  C     1.39486530 +1  118.5401914 +1    0.8536843 +1    25    24     2
  C     1.39127619 +1  119.3225222 +1    0.2826998 +1    26    25    24
  C     1.34490831 +1  125.5887395 +1  169.2529654 +1     2     1    24
  H     1.10163366 +1  117.0228226 +1   11.9092161 +1    28     2     1
  H     1.08772425 +1  121.0256364 +1  179.5706733 +1    27    26    25
  H     1.09032459 +1  120.1306079 +1  179.8710402 +1    26    25    27
  H     1.08664068 +1  120.6839187 +1 -179.6294923 +1    25    24    26
  C     1.35327665 +1  104.0633690 +1   28.0879368 +1     3     1     2
  C     1.34567479 +1  116.3207787 +1  132.4993104 +1     3     1    33
  C     1.40152648 +1  122.3472490 +1 -125.5597126 +1    34     3     1
  C     1.39230666 +1  118.6975396 +1    0.3563451 +1    35    34     3
  C     1.40009352 +1  122.4957195 +1  131.4947560 +1    33     3     1
  H     1.08738970 +1  120.9086276 +1 -178.2193995 +1    37    33     3
  H     1.09099067 +1  120.5006746 +1  178.3096316 +1    36    35    34
  H     1.08669073 +1  120.3148527 +1  178.4019351 +1    35    34    36
  H     1.09928884 +1  116.0434695 +1  179.6460324 +1    34     3    35
  N     1.34482850 +1  122.1772883 +1 -179.7520892 +1     8     7    18
  C     1.35313757 +1  118.8353359 +1    1.2447502 +1    42     8     7