Accuracy

trans-pd(ph3)2cl2r   5246 trans-Pd(PH3)2Cl2 (Geo)

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    #  Species Formula
  5236 Pd(II)N2Cl2 (FEQCOT)C4H6N2Cl2Pd
  5237 PdCl2(MeCN)2C4H6N2Cl2Pd
  5238 PdCl2(MeCN)2 (Geo)C4H6N2Cl2Pd
  5239 Pd(II)N2Cl2 (AMBUPD) (Geo)C4H12N2Cl2Pd
  5240 Pd(II)N2Cl2 (AMBUPD)C4H12N2Cl2Pd
  5241 Pd(II)N2Cl2 (COGYEC) (Geo)C4H12N2Cl2Pd
  5242 Pd(II)Cl2N2 (BUQRUA) (Geo)C16H24N4Cl2Pd
  5243 Pd(II)C2Cl2 (BATTIZ) (Geo)C11H10N2O2Cl2Pd
  5244 Pd(II)C2Cl2 (BATTIZ)C11H10N2O2Cl2Pd
  5245 cis-Pd(PH3)2Cl2 (Geo)H6P2Cl2Pd
  5246 trans-Pd(PH3)2Cl2 (Geo) H6P2Cl2Pd
  5247 cis-Pd(PPh3)2Cl2C36H30P2Cl2Pd
  5248 trans-Pd(Cl)2(SEt2)2C8H20S2Cl2Pd
  5249 trans-Pd(Cl)2(SEt2)2 (Geo)C8H20S2Cl2Pd
  5250 Pd(II)(CO)Cl3(-) (KATPEA) (Geo)COCl3Pd
  5251 Pd(II)(CO)Cl3(-) (KATPEA)COCl3Pd
  5252 Palladium(II) tetrachlorideCl4Pd
  5253 Pd(II)Cl4(2-) (AVUKOR) (Geo)Cl4Pd
  5254 Pd(II)Cl4(2-) (AVUKOR)Cl4Pd
  5255 Palladium(II) tetrachloride (Geo)Cl4Pd
  5256 Pd(IV)N2Cl4 (BOKHAK) (Geo)C10H8N2Cl4Pd


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
trans-Pd(PH3)2Cl2
 <Pd-P> <Pd-Cl> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     2.35289000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.36976100 +1   89.9636228 +1    0.0000000 +0     1     2     0
 Cl     2.42827223 +1   90.1454580 +1  179.9855611 +1     1     2     3
  H     1.45259215 +1  115.8830824 +1  179.5004908 +1     2     1     3
  H     1.45186003 +1  115.7726804 +1 -120.4167384 +1     2     1     5
  H     1.45188344 +1  115.4883724 +1 -119.4871217 +1     2     1     6
  P     2.34387905 +1   89.6297755 +1  179.9298667 +1     1     4     2
  H     1.45176655 +1  115.6023099 +1  -60.2982037 +1     8     1     4
  H     1.45276807 +1  115.9114415 +1 -120.1724755 +1     8     1     9
  H     1.45179006 +1  115.6825150 +1 -120.2636182 +1     8     1    10