Accuracy

pd(co)4   5199 Pd(CO)4

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    #  Species Formula
  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)4 C4O4Pd
  5200 Pd(CO)4 (Geo)C4O4Pd
  5201 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)C6H17O4Pd
  5202 Pd(II)O4 (EWOSUE) (Geo)C10H8N2O4Pd
  5203 Pd(II)O4 (EWOSUE)C10H8N2O4Pd
  5204 Pd(II)N4 (BZQXPD01) (Geo)C12H10N4O4Pd
  5205 Pd(II)N4 (BZQXPD01)C12H10N4O4Pd
  5206 Pd(II)N4 (BETWEC) (Geo)C4H9N8O4Pd
  5207 Pd(II)N4 (BETWEC)C4H9N8O4Pd
  5208 Pd(II)(Ox)2(2-) (FOVMUY) (Geo)C4O8Pd
  5209 Pd(II)(Ox)2(2-) (FOVMUY)C4O8Pd


ΔHf: -87.1 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.
I.P.: 6.5 eV,     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.
  
 SHIFT=80 PULAY PM7
Pd(CO)4
 H=-87.1 HR=PW91D I=6.47 IR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Pd     1.94062807 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.94110936 +1   90.2959899 +1    0.0000000 +0     2     1     0
  C     1.94104962 +1  179.7013117 +1 -106.9001549 +1     2     1     3
  C     1.93854725 +1   89.7404615 +1  -73.1652615 +1     2     1     4
  O     1.15563097 +1  135.9877080 +1 -179.6297571 +1     3     1     2
  O     1.15551096 +1  135.1972812 +1 -178.9216427 +1     1     3     2
  O     1.15598598 +1  134.0278759 +1  179.8858160 +1     5     1     2
  O     1.15562600 +1  179.9483505 +1 -122.7152680 +1     4     1     5