Accuracy

pd2(cp)2(co)2   5272 Pd2(Cp)2(CO)2

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    #  Species Formula
  5262 Pd(II)Br2N2 (MACGON) (Geo)C10H9N3Br2Pd
  5263 PdC2Br2 (AMIPER) (Geo)C9H12N4Br2Pd
  5264 PdC2Br2 (AMIPER)C9H12N4Br2Pd
  5265 Pd(II)(CO)Br3(-) (KATPIE) (Geo)COBr3Pd
  5266 Pd(II)(CO)Br3(-) (KATPIE)COBr3Pd
  5267 Palladium tetrabromide (Geo)Br4Pd
  5268 Palladium(II) tetrabromideBr4Pd
  5269 Pd(II)Br4(2-) (FETHOB) (Geo)Br4Pd
  5270 Pd(II)Br4(2-) (FETHOB)Br4Pd
  5271 Palladium(II) tetrabromide (Geo)Br4Pd
  5272 Pd2(Cp)2(CO)2 C12H10O2Pd2
  5273 Pd2(Cp)2(CO)2 (Geo)C12H10O2Pd2
  5274 pi-Allyl palladium chloride dimer (Geo)C6H10Cl2Pd2
  5275 pi-Allyl palladium chloride dimerC6H10Cl2Pd2
  5276 Silver, cationAg
  5277 Silver, atomAg
  5278 AgH, cation (Geo)HAg
  5279 Silver, anionAg
  5280 AgH (Geo)HAg
  5281 Silver hydrideHAg
  5282 Ag(i)C6 (AMIXEZ) (Geo)C6H12Ag


ΔHf: 36.5 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.
  
 UHF PULAY PM7
Pd2(Cp)2(CO)2
 H=36.5 HR=PW91D
 Pd     0.03027248 +1  -0.08561639 +1  -0.35768980 +1
 Pd     3.14263191 +1   0.15792462 +1  -0.32506614 +1
  C     1.28879907 +1   1.30804328 +1  -0.73975123 +1
  O     2.05306905 +1   2.12596487 +1  -1.10430688 +1
  C    -1.02942970 +1   0.58781929 +1   1.44459385 +1
  C    -1.81670086 +1   0.90790150 +1   0.28100602 +1
  C     1.88741917 +1  -1.13840983 +1  -0.97000358 +1
  C    -2.15842477 +1  -0.31489752 +1  -0.37191905 +1
  C    -1.52995132 +1  -1.39479211 +1   0.35115623 +1
  C    -0.89625475 +1  -0.83704062 +1   1.51090134 +1
  O     1.12611710 +1  -1.87420650 +1  -1.48449297 +1
  H    -0.76107790 +1   1.27419315 +1   2.22104029 +1
  H    -1.71632829 +1  -2.43621455 +1   0.18255304 +1
  H    -2.22362857 +1   1.87134988 +1   0.05062210 +1
  H    -2.84276740 +1  -0.42811104 +1  -1.18657980 +1
  C     4.98471434 +1  -0.94129225 +1   0.12801537 +1
  C     5.33177468 +1   0.38210640 +1  -0.27994839 +1
  C     4.69823450 +1   1.30726064 +1   0.62938747 +1
  C     4.05573470 +1   0.54181866 +1   1.65835641 +1
  C     4.18882979 +1  -0.84514566 +1   1.32531991 +1
  H     5.39247270 +1  -1.84476008 +1  -0.27720306 +1
  H     3.63275385 +1   0.93298291 +1   2.55939801 +1
  H     6.02174645 +1   0.64585002 +1  -1.05401287 +1
  H     4.88666064 +1   2.36148100 +1   0.66187370 +1
  H     3.91431405 +1  -1.66526689 +1   1.95611978 +1
  H    -0.47925447 +1  -1.39110812 +1   2.32498623 +1