Accuracy

Cu(II)Cl2O2N2 (AQCYCU)   3681 Cu(II)Cl2O2N2 (AQCYCU)

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    #  Species Formula
  3671 Copper(III) oxide chloride (Geo)OClCu
  3672 Methyl copper(II) dichloride (Geo)CH3Cl2Cu
  3673 Cu(II)N2Cl2 (AEPYCC10) (Geo)C7H10N2Cl2Cu
  3674 Cu(II)N2Cl2 (AEPYCC10)C7H10N2Cl2Cu
  3675 Cu(II)N3Cl2 (CLAZCU) (Geo)C6H15N3Cl2Cu
  3676 Cu(II)N3Cl2 (CLAZCU)C6H15N3Cl2Cu
  3677 Copper(II) dichloride, dihydrate (Geo)H4O2Cl2Cu
  3678 Cu(II)O2Cl2 (CETDCU10) (Geo)C2H6O2Cl2Cu
  3679 Cu(II)O2Cl2 (CETDCU10)C2H6O2Cl2Cu
  3680 Cu(II)Cl2O2N2 (AQCYCU) (Geo)C4H12N8O2Cl2Cu
  3681 Cu(II)Cl2O2N2 (AQCYCU) C4H12N8O2Cl2Cu
  3682 Cu(II)Cl2S2 (BOSMIF) (Geo)C6H14S2Cl2Cu
  3683 Cu(II)Cl2S2 (BOSMIF)C6H14S2Cl2Cu
  3684 Copper(II) trichloride, anionCl3Cu
  3685 Copper(II) trichloride, anion (Geo)Cl3Cu
  3686 Cu(II)Cl4(2-) (AGAWIO) (Geo)Cl4Cu
  3687 Cu(II)Cl4(2-) (AGAWIO)Cl4Cu
  3688 Copper(II) tetrachloride, dianion (Geo)Cl4Cu
  3689 Copper dimerCu2
  3690 Cu-Cu (Geo)Cu2
  3691 Cu(II)2O10 (ACURCU02) (Geo)C10H20N4O10Cu2


ΔHf: -65.4 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)Cl2O2N2 (AQCYCU)
 H=-65.4 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cu     3.57314217 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.93650041 +1   60.4170771 +1    0.0000000 +0     2     1     0
  O     2.28722202 +1   58.4170976 +1   91.2016962 +1     2     1     3
  H     4.99024858 +1  133.1228013 +1   13.7938914 +1     3     2     1
  H     1.74271799 +1   29.1373966 +1  -13.9126170 +1     5     3     2
  H     3.22974969 +1   73.7657845 +1  166.5264700 +1     5     3     6
  H     1.65418051 +1   73.8508904 +1   82.5900915 +1     7     5     3
  N     2.58307201 +1   82.3416717 +1  -68.9887455 +1     8     7     5
  N     1.02695054 +1   30.4630222 +1   10.3731548 +1     6     5     3
  N     1.01190529 +1   38.9146749 +1   -4.9883534 +1     7     5     8
 Cl     2.25498022 +1   79.3721183 +1 -125.8529992 +1     2     4     1
  N     1.88262501 +1   58.3577821 +1 -119.0575225 +1     2     1     3
  O     2.40528798 +1  164.7369542 +1  145.7477797 +1     2     1    13
  C     1.17120916 +1  154.9847871 +1   -7.3622211 +1    13     2     1
  N     1.31630253 +1  169.2141286 +1   42.2744534 +1    15    13    14
  C     1.34435062 +1  123.6985917 +1  175.4497029 +1    16    15    14
  N     1.38798861 +1  125.8641257 +1  -22.2680614 +1    17    16    15
  N     1.37402971 +1  115.7364088 +1 -173.2502484 +1    17    16    18
  H     1.00786588 +1  119.0228005 +1  158.0076623 +1    18    17    16
  H     1.02369131 +1  115.6398035 +1 -137.5378915 +1    18    17    20
  H     0.99960450 +1  121.3123549 +1  162.1592945 +1    19    17    16
  H     1.00862995 +1  118.6459183 +1 -160.4862158 +1    19    17    22
  H     0.97317059 +1  111.0655084 +1   -3.3567637 +1     4     2     1
  H     0.96762231 +1  109.8180450 +1  117.2436900 +1     4     2    24
  H     0.96749121 +1  107.3816423 +1   63.7376657 +1    14     2     1
  H     0.97338375 +1  104.0646236 +1  108.7609362 +1    14     2    26
  C     1.17783869 +1  160.3472891 +1    3.1582454 +1     3     2     5
  C     1.42298308 +1  111.5582038 +1  -61.3092361 +1    11     7     5