Accuracy

pd(ii)(nh3)6   5190 Pd(II)(NH3)6

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    #  Species Formula
  5180 Pd(II)(NH3)4H12N4Pd
  5181 Pd(II)(NH3)4 (Geo)H12N4Pd
  5182 Palladium tetracyanide (Geo)C4N4Pd
  5183 Pd(II)(CN)4(2-) (EATCPD) (Geo)C4N4Pd
  5184 Pd(II)(CN)4(2-) (EATCPD)C4N4Pd
  5185 Pd(II)N4(2+) (KUXSIF) (Geo)C8H12N4Pd
  5186 Pd(II)N4(2+) (KUXSIF)C8H12N4Pd
  5187 Pd(II)N4(2+) (BUXSIW) (Geo)C10H20N4Pd
  5188 Pd(II)(CN)2N2 (JARCEK) (Geo)C12H8N4Pd
  5189 Pd(II)(CN)2N2 (JARCEK)C12H8N4Pd
  5190 Pd(II)(NH3)6 H18N6Pd
  5191 Pd(II)(NH3)6 (Geo)H18N6Pd
  5192 Palladium hydride hydroxide (Geo)H2OPd
  5193 Pd-CO (Geo)COPd
  5194 Methyl methoxy palladium(II)C2H6OPd
  5195 Methyl methoxy palladium(II) (Geo)C2H6OPd
  5196 Palladium dioxide (Geo)O2Pd
  5197 Palladium(II) tetraquoH8O4Pd
  5198 Palladium(II) tetraquo (Geo)H8O4Pd
  5199 Pd(CO)4C4O4Pd
  5200 Pd(CO)4 (Geo)C4O4Pd


ΔHf: 303.3 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.
  
 CHARGE=2 UHF SHIFT=80 PM7
Pd(II)(NH3)6
 H=303.3 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.21201112 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.17776516 +1   84.9108422 +1    0.0000000 +0     1     2     0
  N     4.39018789 +1  136.5415046 +1   68.7028024 +1     1     3     2
  N     2.17797163 +1   97.9490183 +1  177.2123984 +1     1     2     3
  N     4.41204935 +1   41.2990021 +1  164.9653935 +1     1     2     5
  H     1.01215178 +1  118.3022750 +1   -6.0832520 +1     6     1     2
  H     1.00977939 +1  107.0040616 +1 -120.1798471 +1     6     1     7
  H     1.01171379 +1  113.9361369 +1   67.4077139 +1     5     1     2
  H     1.00890315 +1  111.3024996 +1 -122.9410238 +1     5     1     9
  H     1.00964420 +1  105.3645827 +1 -112.7007434 +1     4     1     3
  H     1.01187381 +1  118.0181639 +1  118.6406686 +1     4     1    11
  H     1.01123989 +1  106.5786170 +1  102.2439418 +1     3     1     2
  H     1.01186135 +1  114.1418552 +1 -119.3708372 +1     3     1    13
  H     1.01770904 +1  113.0730084 +1   17.8019307 +1     2     1     3
  H     1.00625590 +1  108.0927008 +1 -120.9631728 +1     2     1    15
  N     2.21074089 +1   88.2528513 +1  -80.3307241 +1     1     2     6
  H     1.00647522 +1  108.7394261 +1  162.1455567 +1    17     1     2
  H     1.00299106 +1  107.7335103 +1 -118.0096644 +1    17     1    18
  H     1.00277256 +1  107.7499540 +1 -117.7482807 +1     2     1    16
  H     1.00895224 +1  111.6659827 +1 -123.4801552 +1     3     1    14
  H     1.01211404 +1  113.0998029 +1  124.8327046 +1     4     1    12
  H     1.01112540 +1  107.1417750 +1 -117.2133823 +1     5     1    10
  H     1.01187321 +1  111.2842036 +1 -116.5895882 +1     6     1     8
  H     1.01756252 +1  112.6450153 +1 -120.7389026 +1    17     1    19