Accuracy

Cu(II)O4N2 (CUAMAC)   3634 Cu(II)O4N2 (CUAMAC)

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    #  Species Formula
  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
  3641 Copper(ii) nitrate (Geo)N2O6Cu
  3642 Cu(II)O4N2 (ABCOPD) (Geo)C8H20N2O6Cu
  3643 Cu(II)O4N2 (AZNICU) (Geo)C6H14N4O6Cu
  3644 Cu(II)O4N2 (AZNICU)C6H14N4O6Cu


ΔHf: -214.8 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 PM7
Cu(II)O4N2 (CUAMAC)
 H=-214.8 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.86896079 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.20183635 +1   91.8082888 +1    0.0000000 +0     2     1     0
  N     2.04461813 +1   98.6509228 +1  -45.9187996 +1     1     2     3
  N     2.04449935 +1   98.0782443 +1   92.6512434 +1     1     2     4
  O     1.87124230 +1   95.4457757 +1 -165.4838736 +1     1     5     2
  O     2.20241029 +1   95.7426198 +1   45.9302201 +1     6     1     4
  C     1.23373094 +1   29.5423745 +1 -179.8329021 +1     7     6     1
  C     1.49896000 +1  121.7663383 +1 -179.5718453 +1     8     7     6
  H     2.49792797 +1  176.7891384 +1  -90.3686342 +1     2     1     3
  H     1.77659107 +1   89.3717913 +1  129.4317919 +1    10     2     1
  H     1.78128580 +1   93.6633165 +1  -59.3776110 +1    10     2    11
  H     1.09738206 +1  111.2413944 +1  -27.2455004 +1     9     8     7
  H     1.09814449 +1  110.2627694 +1  119.2337344 +1     9     8    13
  H     1.09785482 +1  111.3182693 +1  119.0917800 +1     9     8    14
  H     1.00568710 +1  118.6012190 +1  -83.5895534 +1     4     1     2
  H     1.02442309 +1  106.7148049 +1 -121.4517100 +1     4     1    16
  H     1.02253236 +1  107.6548198 +1 -115.8641534 +1     4     1    17
  H     1.00553947 +1  118.6968691 +1   82.2711685 +1     5     1     2
  H     1.02394188 +1  107.1392349 +1  121.9683862 +1     5     1    19
  H     1.02333643 +1  107.2288351 +1  115.7690721 +1     5     1    20
  C     1.23477798 +1   29.6960338 +1  179.5976475 +1     3     2     1
  C     1.09591492 +1   70.7744895 +1   27.9389905 +1    10     2    12