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

pi-allyl palladium chloride dimer r   5276 pi-Allyl palladium chloride dimer (Geo)

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    #  Species Formula
  5266 PdC2Br2 (AMIPER)C9H12N4Br2Pd
  5267 Pd(II)(CO)Br3(-) (KATPIE) (Geo)COBr3Pd
  5268 Pd(II)(CO)Br3(-) (KATPIE)COBr3Pd
  5269 Palladium tetrabromide (Geo)Br4Pd
  5270 Palladium(II) tetrabromideBr4Pd
  5271 Pd(II)Br4(2-) (FETHOB) (Geo)Br4Pd
  5272 Pd(II)Br4(2-) (FETHOB)Br4Pd
  5273 Palladium(II) tetrabromide (Geo)Br4Pd
  5274 Pd2(Cp)2(CO)2C12H10O2Pd2
  5275 Pd2(Cp)2(CO)2 (Geo)C12H10O2Pd2
  5276 pi-Allyl palladium chloride dimer (Geo) C6H10Cl2Pd2
  5277 pi-Allyl palladium chloride dimerC6H10Cl2Pd2
  5278 Silver, cationAg
  5279 Silver, atomAg
  5280 AgH, cation (Geo)HAg
  5281 Silver, anionAg
  5282 AgH (Geo)HAg
  5283 Silver hydrideHAg
  5284 Ag(i)C6 (AMIXEZ) (Geo)C6H12Ag
  5285 Ag(i)-pi-C (OCDAGB) (Geo)C16H24Ag
  5286 Silver cyanide (Geo)CNAg


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.
  
 PULAY SHIFT=80 PM7
pi-Allyl palladium chloride dimer
 <Pd-Pd> <Pd-Cl><Pd-Pd-Cl> <><><> <Pd-C> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Pd     3.51627100 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.48176300 +1   45.0586810 +1    0.0000000 +0     1     2     0
 Cl     2.39670408 +1   33.5841738 +1 -140.9543044 +1     2     1     3
  C     2.18007400 +1  112.9932315 +1  -71.7152978 +1     1     2     3
  C     1.39269673 +1   72.7698177 +1  111.2758172 +1     5     1     2
  C     1.40890398 +1  116.8219345 +1   47.3683751 +1     6     5     1
  C     2.20798039 +1  107.9604322 +1  -37.3949982 +1     2     1     4
  C     1.39268967 +1   71.7693888 +1 -160.7076684 +1     8     2     1
  C     1.40194867 +1  118.0933995 +1  -53.8501481 +1     9     8     2
  H     1.07258166 +1  135.2409088 +1 -121.5559526 +1     5     1     6
  H     1.10950007 +1   75.9630670 +1 -111.4942836 +1     5     1    11
  H     1.08970131 +1  122.0470009 +1 -177.7731716 +1     6     5     7
  H     1.12965028 +1  118.1415989 +1   11.5782025 +1     7     6     5
  H     1.07315311 +1  124.0180515 +1  157.6863844 +1     7     6    14
  H     1.09000166 +1   92.3235744 +1 -122.0027908 +1     8     2     9
  H     1.08018181 +1  125.7759436 +1 -121.4363107 +1     8     2    16
  H     1.09272674 +1  120.8964877 +1  173.7254926 +1     9     8    10
  H     1.08024118 +1  121.3356942 +1  178.2258115 +1    10     9     8
  H     1.09145227 +1  121.2438796 +1  155.2372660 +1    10     9    19