Accuracy
 ni(ii)(nh3)4r 
 
  3511 Ni(II)(NH3)4 (Geo)
  
   
 (Previous)    
 
 (Back)     
   
 (Next)         
  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=80 SYMMETRY OPEN(8,5) PM7
Ni(II)(NH3)4
 <Ni-N> GR=PW91D
 
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.00501300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.00501300 +0   89.8715718 +1    0.0000000 +0     1     2     0
  N     2.00501300 +0   91.5035363 +1 -179.9886223 +1     1     3     2
  N     2.00501300 +0   88.8261637 +1  179.9967324 +1     1     2     3
  H     1.02972490 +1  114.5528740 +1    0.0017435 +1     2     1     3
  H     1.03089618 +1  112.7979675 +1  120.1329631 +1     2     1     6
  H     1.03084977 +1  112.7814170 +1  119.7675191 +1     2     1     7
  H     1.02941082 +1  114.6117652 +1 -179.9108593 +1     3     1     2
  H     1.03110538 +1  112.7162023 +1  120.0255055 +1     3     1     9
  H     1.03105638 +1  112.6942177 +1  119.9588331 +1     3     1    10
  H     1.02943893 +1  114.6146906 +1   -0.0646344 +1     4     1     3
  H     1.03110817 +1  112.7188821 +1  120.0243257 +1     4     1    12
  H     1.03106003 +1  112.7016167 +1  119.9691659 +1     4     1    13
  H     1.02971502 +1  114.5729025 +1  179.8708842 +1     5     1     2
  H     1.03092099 +1  112.7950426 +1  120.1349409 +1     5     1    15
  H     1.03086706 +1  112.7871679 +1  119.7615446 +1     5     1    16
 
   2  1    3    4    5