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

pd(co)4   5201 Pd(CO)4

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    #  Species Formula
  5191 Pd(II)(CN)2N2 (JARCEK)C12H8N4Pd
  5192 Pd(II)(NH3)6H18N6Pd
  5193 Pd(II)(NH3)6 (Geo)H18N6Pd
  5194 Palladium hydride hydroxide (Geo)H2OPd
  5195 Pd-CO (Geo)COPd
  5196 Methyl methoxy palladium(II)C2H6OPd
  5197 Methyl methoxy palladium(II) (Geo)C2H6OPd
  5198 Palladium dioxide (Geo)O2Pd
  5199 Palladium(II) tetraquoH8O4Pd
  5200 Palladium(II) tetraquo (Geo)H8O4Pd
  5201 Pd(CO)4 C4O4Pd
  5202 Pd(CO)4 (Geo)C4O4Pd
  5203 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)C6H17O4Pd
  5204 Pd(II)O4 (EWOSUE) (Geo)C10H8N2O4Pd
  5205 Pd(II)O4 (EWOSUE)C10H8N2O4Pd
  5206 Pd(II)N4 (BZQXPD01) (Geo)C12H10N4O4Pd
  5207 Pd(II)N4 (BZQXPD01)C12H10N4O4Pd
  5208 Pd(II)N4 (BETWEC) (Geo)C4H9N8O4Pd
  5209 Pd(II)N4 (BETWEC)C4H9N8O4Pd
  5210 Pd(II)(Ox)2(2-) (FOVMUY) (Geo)C4O8Pd
  5211 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