Accuracy

cu(ii)(h2o)6   3639 Cu(II)(H2O)6

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    #  Species Formula
  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)6 H12O6Cu
  3640 Cu(II)(H2O)6 (Geo)H12O6Cu
  3641 Copper(ii) nitrate (Geo)N2O6Cu
  3642 Cu(II)O4N2 (ABCOPD) (Geo)C8H20N2O6Cu
  3643 Cu(II)O4N2 (AZNICU) (Geo)C6H14N4O6Cu
  3644 Cu(II)O4N2 (AZNICU)C6H14N4O6Cu
  3645 Cu(II)N4O2 (COPDEN) (Geo)C4H16N6O6Cu
  3646 Cu(II)N4O2 (COPDEN)C4H16N6O6Cu
  3647 Cu(II)O4(2-) (CACLIB) (Geo)C4O8Cu
  3648 Cu(II)O4(2-) (CACLIB)C4O8Cu
  3649 Copper fluorideFCu


ΔHf: 90.5 kcal/mol,     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 SHIFT=80 PM7
Cu(II)(H2O)6
 H=90.5 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.20695268 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.19640326 +1  100.7306671 +1    0.0000000 +0     1     2     0
  O     2.20621473 +1   79.0267274 +1   75.6485268 +1     1     2     3
  O     2.21680140 +1   78.0841614 +1  102.8594004 +1     1     2     4
  O     2.20529709 +1  101.1217424 +1   79.2134575 +1     1     2     5
  O     2.22307546 +1   79.6106435 +1  174.4658167 +1     1     6     2
  H     0.97160634 +1  130.8334588 +1   19.3655587 +1     2     1     3
  H     0.97260311 +1  120.8657002 +1  159.8762694 +1     2     1     8
  H     0.97233126 +1  122.6022719 +1  -72.0763433 +1     7     1     4
  H     0.97127464 +1  130.0269188 +1  163.1899457 +1     7     1    10
  H     0.97227378 +1  121.3464607 +1    0.2623169 +1     4     1     2
  H     0.97104329 +1  130.9216916 +1  163.2920180 +1     4     1    12
  H     0.97232240 +1  121.6111421 +1 -179.3778505 +1     6     1     2
  H     0.97145347 +1  131.0720961 +1 -164.9056493 +1     6     1    14
  H     0.97230438 +1  121.7188732 +1   71.8594774 +1     3     1     2
  H     0.97130752 +1  130.8797053 +1 -164.9811253 +1     3     1    16
  H     0.97236797 +1  122.2821568 +1  106.4129418 +1     5     1     2
  H     0.97143620 +1  129.8943848 +1  161.7055685 +1     5     1    18