Accuracy

Pd(II)(CN)2N2 (JARCEK)   5189 Pd(II)(CN)2N2 (JARCEK)

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    #  Species Formula
  5179 Pd(II)C3Cl3(-) (BEHMIK) (Geo)C9H21N2Pd
  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)6H18N6Pd
  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


ΔHf: 144.2 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
Pd(II)(CN)2N2 (JARCEK)
 H=144.2 HR=PW91D
 Pd     0.06872171 +1   0.05646380 +1  -0.00014604 +1
  N     2.21866261 +1   0.25576041 +1  -0.00087008 +1
  N     0.71954420 +1   2.11515713 +1   0.00206109 +1
  C    -1.94865566 +1  -0.11236696 +1   0.00054689 +1
  C     5.00410209 +1   0.22380980 +1  -0.00170503 +1
  C     4.28098528 +1  -0.96871161 +1  -0.00170263 +1
  C     2.88307528 +1  -0.91770626 +1  -0.00134961 +1
  C    -0.52299845 +1  -1.87952940 +1  -0.00287426 +1
  N    -0.60944551 +1  -3.03962429 +1  -0.00476536 +1
  H     4.87021828 +1   2.38783611 +1  -0.00135073 +1
  H     6.09589428 +1   0.20625024 +1  -0.00193784 +1
  H     4.79103974 +1  -1.93241975 +1  -0.00192560 +1
  H     2.21955405 +1  -1.80909303 +1  -0.00129745 +1
  C     2.01102017 +1   2.56663021 +1   0.00017620 +1
  N    -3.10108634 +1   0.04636069 +1   0.00124655 +1
  C    -0.28642333 +1   3.01313072 +1   0.00421035 +1
  C    -0.03992873 +1   4.39001744 +1   0.00417317 +1
  C     1.27857437 +1   4.84413351 +1   0.00154641 +1
  C     2.32844876 +1   3.92356080 +1  -0.00044193 +1
  H     3.36538171 +1   4.25458991 +1  -0.00250316 +1
  H     1.49290179 +1   5.91440287 +1   0.00107836 +1
  H    -0.87353942 +1   5.09266837 +1   0.00607811 +1
  H    -1.29818687 +1   2.55359219 +1   0.00587593 +1
  C     2.93351118 +1   1.42215425 +1  -0.00090567 +1
  C     4.32707090 +1   1.44503343 +1  -0.00136423 +1