Accuracy

cd(ii)n6 (cdenic)   5373 Cd(II)N6 (CDENIC)

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    #  Species Formula
  5363 Methyl cadmium fluoride (Geo)CH3FCd
  5364 Methyl cadmium fluorideCH3FCd
  5365 Cadmium difluorideF2Cd
  5366 Cadmium difluoride (Geo)F2Cd
  5367 Cd(II)F4(=)F4Cd
  5368 Cd(II)F4(=) (Geo)F4Cd
  5369 Cd[N(SiMe3)2]2C12H36N2Si4Cd
  5370 Cd(CH3S)2C2H6S2Cd
  5371 Cd(CH3S)2 (Geo)C2H6S2Cd
  5372 Cd(II)N6 (CDENIC) (Geo)C6H16N6S2Cd
  5373 Cd(II)N6 (CDENIC) C6H16N6S2Cd
  5374 [Cd(CH3S)3](-)C3H9S3Cd
  5375 [Cd(CH3S)3](-) (Geo)C3H9S3Cd
  5376 Cd(NCS)3(SCN) (=) (Geo)C4N4S4Cd
  5377 Methyl cadmium chloride (Geo)CH3ClCd
  5378 Methyl cadmium chlorideCH3ClCd
  5379 Cadmium dichlorideCl2Cd
  5380 Cadmium dichloride (Geo)Cl2Cd
  5381 Cd(II)N2Cl2 (CDPYCL) (Geo)C10H10N2Cl2Cd
  5382 Cd(II)N2Cl2 (CDPYCL)C10H10N2Cl2Cd
  5383 Cd(II)S2Cl2 (CTURCD) (Geo)C2H8N4S2Cl2Cd


ΔHf: 12.9 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
Cd(II)N6 (CDENIC)
 H=12.9 HR=PW91D
 Cd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.51183130 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.51473459 +1   72.2418605 +1    0.0000000 +0     1     2     0
  N     1.92072741 +1   91.0742950 +1  -88.4203629 +1     1     2     3
  S     2.78038246 +1  179.9973917 +1   59.5287197 +1     4     1     2
  N     2.50934749 +1   88.9211563 +1  178.3015747 +1     1     4     2
  N     2.50479095 +1  106.0118550 +1  179.7741259 +1     1     2     3
  N     1.92111860 +1   89.4546327 +1  -89.3853622 +1     1     2     7
  C     1.49239496 +1  108.9453854 +1  163.8756424 +1     6     1     3
  C     1.49288511 +1  108.9787338 +1  163.8315818 +1     7     1     2
  C     1.18121298 +1  179.0821762 +1  -63.3371814 +1     8     1     2
  S     1.59923927 +1  179.7361294 +1 -167.4614275 +1    11     1     7
  H     2.16929191 +1  136.2885330 +1    7.8451287 +1     2     1     3
  H     1.78981890 +1   64.0952282 +1   51.9761633 +1    13     2     1
  H     2.16895059 +1  136.2424990 +1    8.0170554 +1     3     1     2
  H     1.78963058 +1   64.1035879 +1   51.8884513 +1    15     3     1
  H     1.01364198 +1  110.4572945 +1  129.9996908 +1     2     1    13
  H     1.01505004 +1  106.9816741 +1  118.2712172 +1     2     1    17
  H     1.01510579 +1  106.9893831 +1 -111.8665655 +1     3     1    15
  H     1.01366008 +1  110.4378657 +1 -118.2457324 +1     3     1    19
  H     1.01535393 +1  106.7233583 +1  119.9596592 +1     6     1     9
  H     1.01377501 +1  110.4924028 +1  118.0951758 +1     6     1    21
  H     1.01375616 +1  110.6252837 +1 -122.0175923 +1     7     1    10
  H     1.01535778 +1  106.6462721 +1 -118.1159129 +1     7     1    23
  H     1.11461938 +1  108.2945449 +1  -74.3719070 +1     9     6     1
  H     1.10982384 +1  112.0868954 +1 -118.0304862 +1     9     6    25
  H     1.11461713 +1  108.2885321 +1  -74.0893497 +1    10     7     1
  H     1.10977751 +1  112.0502509 +1 -118.0009029 +1    10     7    27
  C     1.11449921 +1   36.3579645 +1  -38.4781025 +1    14    13     2
  C     1.11000919 +1   39.6126068 +1  -35.4583170 +1    15     3    16
  C     1.18123451 +1  179.9591056 +1  -18.7121910 +1     4     1     7