PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

cu_cat_ch2or   3625 Cu(+) - CH2O (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3615 Cu(+) - NH3 (Geo)H3NCu
  3616 Cu(+) - CH2NH (Geo)CH3NCu
  3617 Cu(+) - CH3NH2 (Geo)CH5NCu
  3618 Cu(II)(NH3)4 (Geo)H12N4Cu
  3619 Cu(II)N4(2+) (ABUCUP) (Geo)C8H24N4Cu
  3620 Cu(II)(NH3)6 (Geo)H18N6Cu
  3621 Cu(II)(en)3 (Geo)C6H24N6Cu
  3622 Copper phthalocyanine (Geo)C32H16N8Cu
  3623 Cu-O (Geo)OCu
  3624 Cu(+) - H2O (Geo)H2OCu
  3625 Cu(+) - CH2O (Geo) CH2OCu
  3626 Cu(+) - CH3OH (Geo)CH4OCu
  3627 Copper (OH)2(H2O) (Geo)H4O3Cu
  3628 Cu(I)(H2O)4 (Geo)H8O4Cu
  3629 Cu(Acac)2C10H14O4Cu
  3630 Cu(II)O4 (ACACCU) (Geo)C10H14O4Cu
  3631 Cu(II)O4 (ACACCU)C10H14O4Cu
  3632 Copper cis-diglycine (Geo)C4H8N2O4Cu
  3633 Copper cis-diglycineC4H8N2O4Cu
  3634 Cu(II)O4N2 (CUAMAC) (Geo)C4H12N2O4Cu
  3635 Cu(II)O4N2 (CUAMAC)C4H12N2O4Cu


REF: S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
  
 CHARGE=1 PM7
Cu(+) - CH2O
 <Cu-O> GR=HO1997
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.95800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  C     1.22780548 +1  120.4353491 +1    0.0000000 +0     2     1     3
  H     1.09329457 +1  122.3935461 +1   -0.0315060 +1     4     2     1
  H     1.09883383 +1  117.4898310 +1  179.9713961 +1     4     2     1