Accuracy

cu(ii)(nh3)4r   3617 Cu(II)(NH3)4 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3607 Ni2(Cp)2(CO)2C12H10O2Ni2
  3608 Ni2(Cp)2(CO)2 (Geo)C12H10O2Ni2
  3609 Ni3(Cp)3(CO)3 (Geo)C17H15O2Ni3
  3610 Copper (+)Cu
  3611 Copper, atomCu
  3612 Copper HydrideHCu
  3613 Cu-CH3 (Geo)CH3Cu
  3614 Cu(+) - NH3 (Geo)H3NCu
  3615 Cu(+) - CH2NH (Geo)CH3NCu
  3616 Cu(+) - CH3NH2 (Geo)CH5NCu
  3617 Cu(II)(NH3)4 (Geo) H12N4Cu
  3618 Cu(II)N4(2+) (ABUCUP) (Geo)C8H24N4Cu
  3619 Cu(II)(NH3)6 (Geo)H18N6Cu
  3620 Cu(II)(en)3 (Geo)C6H24N6Cu
  3621 Copper phthalocyanine (Geo)C32H16N8Cu
  3622 Cu-O (Geo)OCu
  3623 Cu(+) - H2O (Geo)H2OCu
  3624 Cu(+) - CH2O (Geo)CH2OCu
  3625 Cu(+) - CH3OH (Geo)CH4OCu
  3626 Copper (OH)2(H2O) (Geo)H4O3Cu
  3627 Cu(I)(H2O)4 (Geo)H8O4Cu


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 RELSCF=50 UHF SYMMETRY PM7
Cu(II)(NH3)4
 <Cu-N> GR=PW91D
 
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.09704600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.09704600 +0  112.2766228 +1    0.0000000 +0     1     2     0
  N     2.09704600 +0  110.0050000 +1 -117.7426020 +1     1     2     3
  N     2.09704600 +0  108.9153639 +1  118.3228156 +1     1     4     2
  H     1.02673791 +1  114.3555220 +1   77.5006137 +1     2     1     3
  H     1.02693058 +1  114.6036493 +1 -120.0765528 +1     2     1     6
  H     1.02667448 +1  114.2611126 +1   81.1759974 +1     5     1     4
  H     1.02614837 +1  114.9077948 +1 -120.2467866 +1     5     1     8
  H     1.02700412 +1  114.1311383 +1   78.7556442 +1     3     1     2
  H     1.02631027 +1  114.7117049 +1  119.9538135 +1     3     1    10
  H     1.02602767 +1  114.8340669 +1  164.6097217 +1     4     1     2
  H     1.02656994 +1  114.0003998 +1 -120.0348787 +1     4     1    12
  H     1.02684428 +1  114.3596540 +1 -120.1030965 +1     2     1     7
  H     1.02681459 +1  114.4470478 +1  120.2598918 +1     3     1    11
  H     1.02639244 +1  114.3764655 +1 -119.6439473 +1     4     1    13
  H     1.02669090 +1  114.0736287 +1 -120.1463471 +1     5     1     9
 
   2  1    3    4    5