Accuracy

cu(i)(h2o)4r   3627 Cu(I)(H2O)4 (Geo)

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    #  Species Formula
  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
  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


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.
  
 PULAY SHIFT=80 CHARGE=1 PM7
Cu(I)(H2O)4
 <Cu-O> <Cu-O'> GR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.60235500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.95478800 +1   68.4631088 +1    0.0000000 +0     1     2     0
  O     2.19923140 +1   66.1054275 +1  -89.3246469 +1     1     2     3
  O     2.44931795 +1   70.9362852 +1 -140.4056990 +1     1     4     2
  H     0.96520893 +1  105.0847958 +1  -27.1025148 +1     2     1     3
  H     0.96212418 +1  131.3870815 +1 -127.8937869 +1     2     1     6
  H     0.96630271 +1  103.3227965 +1  -13.3819078 +1     5     1     4
  H     0.96339737 +1  124.5649685 +1 -120.3919041 +1     5     1     8
  H     0.99856207 +1  104.2922820 +1  175.9647567 +1     3     1     2
  H     0.99650218 +1  102.2411724 +1  103.3455626 +1     3     1    10
  H     0.98967874 +1   94.4644012 +1    0.8849144 +1     4     1     2
  H     0.97142815 +1  111.5497251 +1 -106.3285152 +1     4     1    12