Accuracy

trans-pd(cl)2(set2)2r   5249 trans-Pd(Cl)2(SEt2)2 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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
  5257 Pd(IV)N2Cl4 (BOKHAK)C10H8N2Cl4Pd
  5258 Pd(IV)Cl6(2-) (JIZLOT) (Geo)Cl6Pd
  5259 Pd(IV)Cl6(2-) (JIZLOT)Cl6Pd


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.
  
 PM7
trans-Pd(Cl)2(SEt2)2
 <Pd-S> <><S-Pd-S> <Pd-Cl> <S-Pd-Cl> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.44183200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     1.83179062 +1  173.3965370 +1    0.0000000 +0     1     2     0
 Cl     2.37074900 +1   92.6251020 +1 -169.8656873 +1     1     2     3
 Cl     2.33507321 +1   77.9811654 +1 -179.4340181 +1     1     2     4
  C     1.84549650 +1  102.7737771 +1  -54.3183868 +1     2     1     4
  C     1.51811289 +1  107.0677798 +1  -34.7510090 +1     6     2     1
  C     1.84443641 +1  101.8710380 +1   53.5865204 +1     2     1     4
  C     1.51865903 +1  107.1154261 +1   34.0354579 +1     8     2     1
  C     1.85896540 +1  133.2459363 +1  -87.8249111 +1     3     1     4
  C     1.51765196 +1  108.3389742 +1  -12.7848616 +1    10     3     1
  C     1.85990437 +1  132.9603320 +1   87.8834382 +1     3     1     4
  C     1.51751798 +1  108.3753665 +1   13.4365338 +1    12     3     1
  H     1.10560767 +1  110.4911455 +1   86.1322980 +1     6     2     1
  H     1.10349282 +1  109.2934007 +1 -156.2569999 +1     6     2     1
  H     1.09525903 +1  112.5931094 +1  -93.7928219 +1     7     6     2
  H     1.12926205 +1  112.1882840 +1   26.2522386 +1     7     6     2
  H     1.09687145 +1  111.5948235 +1  144.3011029 +1     7     6     2
  H     1.10380053 +1  109.2644887 +1  155.4297952 +1     8     2     1
  H     1.10545228 +1  110.6992165 +1  -86.9815889 +1     8     2     1
  H     1.12957416 +1  112.7544904 +1  -23.6905662 +1     9     8     2
  H     1.09528530 +1  112.4621648 +1   96.3965820 +1     9     8     2
  H     1.09714498 +1  111.5687037 +1 -141.7637065 +1     9     8     2
  H     1.10317147 +1  109.2295629 +1  108.2641839 +1    10     3     1
  H     1.10169159 +1  110.9760920 +1 -134.7354851 +1    10     3     1
  H     1.09910274 +1  112.2433018 +1  -85.0527089 +1    11    10     3
  H     1.10848570 +1  112.3181166 +1   34.7962444 +1    11    10     3
  H     1.09733561 +1  111.5528719 +1  154.6483282 +1    11    10     3
  H     1.10311108 +1  109.1613877 +1 -107.6672872 +1    12     3     1
  H     1.10160382 +1  110.8816317 +1  135.4085874 +1    12     3     1
  H     1.10924944 +1  112.2829003 +1  -32.4681660 +1    13    12     3
  H     1.09889009 +1  112.2349728 +1   87.3101953 +1    13    12     3
  H     1.09724842 +1  111.6083493 +1 -152.3052141 +1    13    12     3