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

pd(ii)(nh3)4r   5183 Pd(II)(NH3)4 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5173 Methyl palladium (Geo)CH3Pd
  5174 Methyl palladium hydride (Geo)CH4Pd
  5175 Pd(C2H2) cation (Geo)C2H2Pd
  5176 Dimethyl palladium, cation (Geo)C2H6Pd
  5177 Dimethyl palladium (Geo)C2H6Pd
  5178 Pd(-CH2-CH2-CH2-CH2-) (Geo)C4H8Pd
  5179 Pd(Cp)C3 (ALCPPD10) (Geo)C8H10Pd
  5180 Pd(Cp)C3 (ALCPPD10)C8H10Pd
  5181 Pd(II)C3Cl3(-) (BEHMIK) (Geo)C9H21N2Pd
  5182 Pd(II)(NH3)4H12N4Pd
  5183 Pd(II)(NH3)4 (Geo) H12N4Pd
  5184 Palladium tetracyanide (Geo)C4N4Pd
  5185 Pd(II)(CN)4(2-) (EATCPD) (Geo)C4N4Pd
  5186 Pd(II)(CN)4(2-) (EATCPD)C4N4Pd
  5187 Pd(II)N4(2+) (KUXSIF) (Geo)C8H12N4Pd
  5188 Pd(II)N4(2+) (KUXSIF)C8H12N4Pd
  5189 Pd(II)N4(2+) (BUXSIW) (Geo)C10H20N4Pd
  5190 Pd(II)(CN)2N2 (JARCEK) (Geo)C12H8N4Pd
  5191 Pd(II)(CN)2N2 (JARCEK)C12H8N4Pd
  5192 Pd(II)(NH3)6H18N6Pd
  5193 Pd(II)(NH3)6 (Geo)H18N6Pd


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.
  
 CHARGE=2 PULAY SHIFT=90 UHF PM7
Pd(II)(NH3)4
 <Pd-N> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.13674400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.16060113 +1   89.5178729 +1    0.0000000 +0     1     2     0
  N     2.16176634 +1   90.5561585 +1 -179.3841855 +1     1     2     3
  N     2.16174703 +1   89.6033381 +1 -179.3231505 +1     1     4     2
  H     1.01422137 +1  111.4411146 +1   66.7279672 +1     2     1     3
  H     1.01502255 +1  110.7598938 +1 -120.6337249 +1     2     1     6
  H     1.01361760 +1  111.1180212 +1   93.0071951 +1     5     1     4
  H     1.01470316 +1  111.8586376 +1 -120.7239017 +1     5     1     8
  H     1.01450131 +1  112.0992250 +1   30.2387537 +1     3     1     2
  H     1.01462952 +1  111.6982797 +1  119.2068870 +1     3     1    10
  H     1.01468129 +1  111.3698278 +1  150.7661476 +1     4     1     2
  H     1.01485309 +1  111.2316897 +1 -118.3025668 +1     4     1    12
  H     1.01523763 +1  112.4163182 +1 -118.9923320 +1     2     1     7
  H     1.01343004 +1  110.5934726 +1  120.2326713 +1     3     1    11
  H     1.01339497 +1  111.6675900 +1 -120.8109607 +1     4     1    13
  H     1.01471021 +1  111.4057656 +1 -118.8091545 +1     5     1     9