Accuracy

Copper cis-diglycine r   3631 Copper cis-diglycine (Geo)

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    #  Species Formula
  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
  3628 Cu(Acac)2C10H14O4Cu
  3629 Cu(II)O4 (ACACCU) (Geo)C10H14O4Cu
  3630 Cu(II)O4 (ACACCU)C10H14O4Cu
  3631 Copper cis-diglycine (Geo) C4H8N2O4Cu
  3632 Copper cis-diglycineC4H8N2O4Cu
  3633 Cu(II)O4N2 (CUAMAC) (Geo)C4H12N2O4Cu
  3634 Cu(II)O4N2 (CUAMAC)C4H12N2O4Cu
  3635 Copper - 3N plus 2O (Geo)C16H11N5O4Cu
  3636 Cu(II)N4(2+) (BUKPOM) (Geo)C4H12N8O4Cu
  3637 Cu(III)N4(-) (BIPLUH) (Geo)C8H12N8O4Cu
  3638 Cu(III)N4(-) (BIPLUH)C8H12N8O4Cu
  3639 Cu(II)(H2O)6H12O6Cu
  3640 Cu(II)(H2O)6 (Geo)H12O6Cu
  3641 Copper(ii) nitrate (Geo)N2O6Cu


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.
  
 UHF RELSCF=10 PM7
Copper cis-diglycine
 <Cu-O> <Cu-N> <O-Cu-N> <Cu-N> <O-Cu-N> <N-Cu-O-N> <Cu-O> GR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.94662400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.10132700 +1  177.3805780 +1    0.0000000 +0     1     2     0
  N     2.11025200 +1   84.1128570 +1 -145.8017460 +1     1     2     3
  H     1.02622100 +1  117.7800606 +1 -154.6139134 +1     4     1     2
  H     1.01811702 +1  118.0420925 +1 -129.9752345 +1     4     1     5
  O     3.58770375 +1   77.7467985 +1  -71.6312962 +1     3     1     4
  C     1.20223828 +1   17.5728244 +1  -22.4104575 +1     7     3     1
  C     1.49345397 +1  102.6011859 +1   14.8649259 +1     3     1     7
  H     1.10554684 +1  113.5963377 +1 -148.8249366 +1     9     3     1
  H     1.01899016 +1  120.2437508 +1  122.0255784 +1     3     1     9
  H     1.02557546 +1  110.1592051 +1  122.8019420 +1     3     1    11
  H     1.10317559 +1  111.5617541 +1 -119.8980036 +1     9     3    10
  H     2.18782355 +1  122.1926457 +1 -110.0223616 +1     4     1     6
  O     1.27962342 +1  128.5717138 +1 -176.6761813 +1     8     7     3
  O     2.23336259 +1  138.1529730 +1  -68.5873363 +1     2     1    15
  C     1.20582015 +1   26.6314322 +1   -0.1464568 +1    16     2     1
  C     1.10259816 +1   38.8079792 +1  -11.0888107 +1    14     4     1
  H     1.11696286 +1  106.5358402 +1 -121.4687872 +1    18    14     4