Accuracy

Cu(III)N4(-) (BIPLUH)   3638 Cu(III)N4(-) (BIPLUH)

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    #  Species Formula
  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
  3645 Cu(II)N4O2 (COPDEN) (Geo)C4H16N6O6Cu
  3646 Cu(II)N4O2 (COPDEN)C4H16N6O6Cu
  3647 Cu(II)O4(2-) (CACLIB) (Geo)C4O8Cu
  3648 Cu(II)O4(2-) (CACLIB)C4O8Cu


ΔHf: -67.8 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 CHARGE=-1 PM7
Cu(III)N4(-) (BIPLUH)
 H=-67.8 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.29308438 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.97570535 +1   82.2576823 +1    0.0000000 +0     1     2     0
  C     2.37287043 +1   97.0551147 +1   14.2595843 +1     2     1     3
  C     1.53481451 +1  137.9326765 +1  136.3477310 +1     4     2     1
  N     1.39452336 +1  113.2083300 +1  -50.8852667 +1     3     1     2
  C     1.35105591 +1  117.5313568 +1  143.6370999 +1     3     1     6
  O     1.22708511 +1  127.1948616 +1 -149.6709097 +1     7     3     1
  C     1.53461550 +1  113.5198629 +1  178.7201675 +1     7     3     8
  O     1.20911499 +1  126.6586497 +1  143.6118875 +1     9     7     3
  N     1.41091452 +1  109.5779255 +1  177.9102930 +1     9     7    10
  N     1.30880776 +1  119.5056680 +1 -165.3195953 +1    11     9     7
  C     1.51459954 +1  116.7771567 +1  166.0061851 +1    12    11     9
  C     1.53652071 +1  106.2888334 +1  165.1676880 +1    13    12    11
  N     1.46859637 +1  113.9787591 +1 -120.4867897 +1    13    12    14
  N     1.40639494 +1  113.7608671 +1  -69.6591240 +1    15    13    12
  C     1.35071969 +1  115.5576764 +1  -64.0666756 +1    16    15    13
  O     1.22252188 +1  131.3733348 +1   -0.0397734 +1    17    16    15
  C     1.40718910 +1  103.3857265 +1  164.8303923 +1     2     1     4
  O     1.20927956 +1  124.9689296 +1 -136.0693738 +1    19     2     1
  H     1.09715343 +1  110.3215083 +1  176.4310963 +1     5     4     2
  H     1.09463072 +1  111.7926381 +1 -118.7995781 +1     5     4    21
  H     1.09607944 +1  111.7733457 +1 -121.7606698 +1     5     4    22
  H     1.09236674 +1  112.0704601 +1   64.3039371 +1    14    13    12
  H     1.10086457 +1  108.8960594 +1  118.6449839 +1    14    13    24
  H     1.09355858 +1  112.4622056 +1  118.6270159 +1    14    13    25
  H     2.03889431 +1  134.1158814 +1 -112.4685995 +1     2     1    19
  H     1.02920744 +1  109.9789491 +1 -155.3283063 +1     6     3     1
  H     1.01427143 +1  120.8121918 +1 -159.1712086 +1    12    11    13
  H     1.02669231 +1  111.7549179 +1  120.2092441 +1    15    13    16
  H     1.13228201 +1   92.5811676 +1  125.8871266 +1     4     2     5
  H     1.13284820 +1  107.2013383 +1 -120.5892723 +1    13    12    15
  N     1.00777961 +1   32.5559806 +1  -72.1989194 +1    27     2     1