PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

cd(ii)n2c2 (lajmoy)   5346 Cd(II)N2C2 (LAJMOY)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5336 Cadmium, cationCd
  5337 Cadmium 1P(u) 5s(1)5p(1)Cd
  5338 Cadmium 3P(u) 5s(1)5p(1)Cd
  5339 Cadmium, atomCd
  5340 Methyl cadmiumCH3Cd
  5341 Dimethyl cadmium, cationC2H6Cd
  5342 Dimethylcadmium (Geo)C2H6Cd
  5343 Dimethyl cadmiumC2H6Cd
  5344 Diethyl cadmiumC4H10Cd
  5345 Cd(II)N2C2 (LAJMOY) (Geo)C8H22N2Cd
  5346 Cd(II)N2C2 (LAJMOY) C8H22N2Cd
  5347 Cd(II)(CN)3(-)C3N3Cd
  5348 Cd(II)(CN)3(-) (Geo)C3N3Cd
  5349 Cd(II)(CN)4(=)C4N4Cd
  5350 Cd(II)(CN)4(=) (Geo)C4N4Cd
  5351 Cd(II)(NH3)6H18N6Cd
  5352 Cd(II)(NH3)6 (Geo)H18N6Cd
  5353 Cd(II)(en)3C6H24N6Cd
  5354 Cd(II)(en)3 (Geo)C6H24N6Cd
  5355 Cd(II)N6(2+) (ENCDSS) (Geo)C6H24N6Cd
  5356 Cd(II)N6(2+) (ENCDSS)C6H24N6Cd


ΔHf: 15.8 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)N2C2 (LAJMOY)
 H=15.8 HR=PW91D
 Cd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.59869889 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.59401379 +1   71.4448385 +1    0.0000000 +0     1     2     0
  C     2.16719815 +1  104.1211147 +1  100.0117780 +1     1     2     3
  C     1.48754455 +1  111.6909151 +1 -105.6734070 +1     2     1     3
  C     1.49373610 +1  107.7872008 +1  121.3876136 +1     2     1     5
  C     1.49026809 +1  109.2411335 +1  134.1053698 +1     3     1     2
  C     1.54965432 +1  111.1251877 +1  -45.9683312 +1     6     2     1
  C     2.16700786 +1  103.9030986 +1  159.4256839 +1     1     2     4
  C     1.49002255 +1  109.1976161 +1  118.3291746 +1     2     1     6
  C     1.48781113 +1  111.7963864 +1  120.3087652 +1     3     1     7
  H     1.08127179 +1  102.8542702 +1   87.8751804 +1     4     1     2
  H     1.07523955 +1  107.8237674 +1 -120.5019457 +1     4     1    12
  H     1.08063840 +1  103.2534375 +1 -120.8549660 +1     4     1    13
  H     1.10483983 +1  109.0215814 +1  -58.1399968 +1     5     2     1
  H     1.09920573 +1  114.0002611 +1 -121.4877970 +1     5     2    15
  H     1.10282996 +1  109.7907716 +1 -122.1670477 +1     5     2    16
  H     1.11350581 +1  108.3535832 +1  120.0593782 +1     6     2     8
  H     1.11056045 +1  112.2247727 +1  117.6966547 +1     6     2    18
  H     1.10397748 +1  109.2150355 +1   62.9410170 +1     7     3     1
  H     1.09881024 +1  114.0377430 +1  121.5525985 +1     7     3    20
  H     1.10511034 +1  109.3593019 +1  121.9044436 +1     7     3    21
  H     1.11048344 +1  108.9077927 +1 -170.2392428 +1     8     6     2
  H     1.11324886 +1  109.2707158 +1  116.4286587 +1     8     6    23
  H     1.07536022 +1  107.8146364 +1   41.2677496 +1     9     1     2
  H     1.08065400 +1  103.2709017 +1 -120.8326736 +1     9     1    25
  H     1.08124745 +1  102.8640737 +1 -118.6886901 +1     9     1    26
  H     1.10508445 +1  109.3462546 +1  -53.5887683 +1    10     2     1
  H     1.09887135 +1  114.0416808 +1 -121.9405054 +1    10     2    28
  H     1.10398545 +1  109.2025122 +1 -121.5151409 +1    10     2    29
  H     1.10288159 +1  109.7626474 +1   57.9059246 +1    11     3     1
  H     1.09926987 +1  113.9918047 +1  122.1641555 +1    11     3    31
  H     1.10482112 +1  109.0536255 +1  121.4757022 +1    11     3    32