Accuracy

cu(acac)2   3628 Cu(Acac)2

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    #  Species Formula
  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)2 C10H14O4Cu
  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


ΔHf: -167.3 kcal/mol,     REF: M. Ribeiro, "Proceedings of the 11th Summer School on Coordination Chemistry and Catalysis", J. Ziolkowski, Ed., World Scientific, Singapore (1988).
  
 UHF PULAY PM7
Cu(Acac)2
 H=-167.3 HR=MR1988
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.03609286 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.04091256 +1   89.2477926 +1    0.0000000 +0     1     2     0
  O     1.97248005 +1  130.3818031 +1  156.7788182 +1     1     2     3
  O     2.02812124 +1   80.2101392 +1   79.6079956 +1     1     2     3
  C     2.36337895 +1   82.3080049 +1   43.5472874 +1     3     1     2
  C     1.22770603 +1  111.2875972 +1  -54.1091833 +1     2     1     3
  C     1.22811950 +1  111.0778376 +1   54.6177064 +1     3     1     2
  H     1.07894316 +1  142.7845120 +1  134.3687265 +1     6     3     1
  C     1.49599212 +1  119.9983647 +1 -161.6248232 +1     7     2     1
  C     1.49564621 +1  120.0688247 +1  160.6604055 +1     8     3     1
  H     1.10228832 +1  111.1988062 +1   -8.7097025 +1    10     7     2
  H     1.09955807 +1  111.1041972 +1  110.0247977 +1    10     7     2
  H     1.09662183 +1  112.4374325 +1 -129.4310350 +1    10     7     2
  H     1.10224327 +1  111.2113581 +1    9.5976079 +1    11     8     3
  H     1.09639295 +1  112.5467722 +1  130.4850794 +1    11     8     3
  H     1.10003959 +1  110.9607866 +1 -108.9881018 +1    11     8     3
  C     2.37605772 +1  100.7828017 +1  -71.5613144 +1     4     1     2
  C     1.23498344 +1  129.1925158 +1  -71.0785223 +1     4     1     2
  C     1.26771181 +1  130.5142955 +1 -142.4956418 +1     5     1     3
  H     1.08276067 +1  141.9634311 +1  177.9567550 +1    18     4     1
  C     1.50761224 +1  116.2328908 +1  178.9840631 +1    19     4     1
  C     1.49875466 +1  117.5303776 +1 -174.5325481 +1    20     5     1
  H     1.09996093 +1  111.1274675 +1    0.1462146 +1    22    19     4
  H     1.09659240 +1  111.3103553 +1  120.0691497 +1    22    19     4
  H     1.09652164 +1  111.3575004 +1 -119.8006105 +1    22    19     4
  H     1.09664823 +1  112.3677253 +1    0.5618648 +1    23    20     5
  H     1.09893215 +1  111.0912901 +1  121.3725220 +1    23    20     5
  H     1.09931869 +1  110.9604091 +1 -119.9215429 +1    23    20     5