Accuracy

cu_cat_h2or   3623 Cu(+) - H2O (Geo)

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    #  Species Formula
  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
  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


REF: S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
  
 CHARGE=1 PM7
Cu(+) - H2O
 <Cu-O> GR=HO1997
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.92900000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     0.96247977 +1  124.9649633 +1    0.0000000 +0     2     1     0
  H     0.96245198 +1  124.9441222 +1 -179.8002345 +1     2     1     3