Accuracy

Cu(II)O4 (ACACCU)   3630 Cu(II)O4 (ACACCU)

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    #  Species Formula
  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
  3638 Cu(III)N4(-) (BIPLUH)C8H12N8O4Cu
  3639 Cu(II)(H2O)6H12O6Cu
  3640 Cu(II)(H2O)6 (Geo)H12O6Cu


ΔHf: -171.9 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.
  
 UHF PULAY PM7
Cu(II)O4 (ACACCU)
 H=-171.9 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.18058773 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.21825640 +1   90.5027246 +1    0.0000000 +0     1     2     0
  C     1.20960135 +1  109.9092653 +1  -49.5803851 +1     3     1     2
  C     1.50129711 +1  119.8777247 +1 -150.7118154 +1     4     3     1
  C     2.34819056 +1  143.6965599 +1   63.3785696 +1     2     1     3
  O     1.85274950 +1   76.0565129 +1   76.9717504 +1     1     3     2
  O     2.09463803 +1  123.5628479 +1 -106.3035783 +1     1     2     6
  C     1.26602039 +1  119.5435048 +1  146.1216841 +1     7     1     3
  C     1.23256608 +1  116.2248963 +1   81.4690233 +1     8     1     2
  C     1.37614978 +1  129.0610907 +1   -2.5732732 +1     9     7     1
  C     1.51594030 +1  112.3988634 +1 -179.4258286 +1     9     7    11
  C     1.51684150 +1  115.9207291 +1 -179.3039032 +1    10     8     1
  H     1.09513681 +1  113.0649173 +1 -128.0036511 +1     5     4     3
  H     1.10213760 +1  111.4057223 +1  120.8746944 +1     5     4    14
  H     1.10088670 +1  110.7191910 +1  118.1775285 +1     5     4    15
  H     1.09297927 +1  130.1202333 +1  -96.2176818 +1     6     2     1
  H     1.10345772 +1   84.7477340 +1 -107.3619034 +1     6     2    17
  H     1.10352991 +1  114.9370451 +1 -104.9507612 +1     6     2    18
  H     1.09458022 +1  111.6760315 +1    0.2134615 +1    12     9     7
  H     1.09658453 +1  110.5406429 +1  119.9794647 +1    12     9    20
  H     1.09580127 +1  110.6611569 +1  119.4627941 +1    12     9    21
  H     1.09518277 +1  110.8132779 +1 -120.6205530 +1    13    10     8
  H     1.09505703 +1  110.6923354 +1 -120.0583681 +1    13    10    23
  H     1.09763540 +1  111.0072819 +1 -119.9579394 +1    13    10    24
  H     2.19418309 +1  152.0568865 +1 -176.7191804 +1     4     3     5
  H     1.08520963 +1  117.4454035 +1 -178.5930118 +1    11     9     7
  C     1.20894092 +1  112.4049124 +1  -20.7220995 +1     2     1     6
  C     1.09569881 +1   36.3214990 +1    3.7627464 +1    26     4     3