Accuracy

pd(ii)(nh3)6r   5191 Pd(II)(NH3)6 (Geo)

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    #  Species Formula
  5181 Pd(II)(NH3)4 (Geo)H12N4Pd
  5182 Palladium tetracyanide (Geo)C4N4Pd
  5183 Pd(II)(CN)4(2-) (EATCPD) (Geo)C4N4Pd
  5184 Pd(II)(CN)4(2-) (EATCPD)C4N4Pd
  5185 Pd(II)N4(2+) (KUXSIF) (Geo)C8H12N4Pd
  5186 Pd(II)N4(2+) (KUXSIF)C8H12N4Pd
  5187 Pd(II)N4(2+) (BUXSIW) (Geo)C10H20N4Pd
  5188 Pd(II)(CN)2N2 (JARCEK) (Geo)C12H8N4Pd
  5189 Pd(II)(CN)2N2 (JARCEK)C12H8N4Pd
  5190 Pd(II)(NH3)6H18N6Pd
  5191 Pd(II)(NH3)6 (Geo) H18N6Pd
  5192 Palladium hydride hydroxide (Geo)H2OPd
  5193 Pd-CO (Geo)COPd
  5194 Methyl methoxy palladium(II)C2H6OPd
  5195 Methyl methoxy palladium(II) (Geo)C2H6OPd
  5196 Palladium dioxide (Geo)O2Pd
  5197 Palladium(II) tetraquoH8O4Pd
  5198 Palladium(II) tetraquo (Geo)H8O4Pd
  5199 Pd(CO)4C4O4Pd
  5200 Pd(CO)4 (Geo)C4O4Pd
  5201 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)C6H17O4Pd


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 UHF TRIPLET RELSCF=50 PM7
Pd(II)(NH3)6
 <Pd-N> <Pd-N'> GR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.08486600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.56206100 +1   92.8278574 +1    0.0000000 +0     1     2     0
  N     2.17438085 +1   82.5561232 +1  178.4531482 +1     1     3     2
  N     2.20203704 +1   81.3211905 +1 -172.0982374 +1     1     2     3
  N     2.17860609 +1  100.1693295 +1 -115.7314653 +1     1     2     5
  H     1.03439010 +1   74.5372870 +1   56.8788707 +1     6     1     2
  H     1.00949405 +1  121.0760652 +1 -102.3380114 +1     6     1     7
  H     1.00829148 +1  124.5402131 +1  -30.6508263 +1     5     1     2
  H     1.02918146 +1   74.4631544 +1 -101.9217524 +1     5     1     9
  H     1.01187951 +1  102.1595781 +1 -109.8100718 +1     4     1     3
  H     1.01060125 +1  114.2099840 +1  116.1681133 +1     4     1    11
  H     1.00878974 +1  114.8304992 +1  155.8031223 +1     3     1     2
  H     1.00756222 +1  115.2045869 +1 -125.8129229 +1     3     1    13
  H     1.01182115 +1  122.8763929 +1  109.5088993 +1     2     1     3
  H     1.01681406 +1   87.6513923 +1 -110.2074435 +1     2     1    15
  N     2.22706112 +1   83.5157056 +1 -168.8244670 +1     1     2     6
  H     1.02348994 +1   72.6454605 +1  108.9530791 +1    17     1     2
  H     1.00840322 +1  127.9418972 +1  -99.8267942 +1    17     1    18
  H     1.00873250 +1  119.0275680 +1 -110.1230900 +1     2     1    16
  H     1.00631930 +1  102.9072736 +1 -117.1020089 +1     3     1    14
  H     1.00941283 +1  116.8094584 +1  126.7680100 +1     4     1    12
  H     1.00882669 +1  123.8180445 +1 -102.5045818 +1     5     1    10
  H     1.01039666 +1  128.1180454 +1 -157.0446084 +1     6     1     8
  H     1.00673518 +1  121.4851655 +1 -158.0930921 +1    17     1    19