Accuracy

Copper - 3N plus 2O r   3635 Copper - 3N plus 2O (Geo)

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    #  Species Formula
  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
  3645 Cu(II)N4O2 (COPDEN) (Geo)C4H16N6O6Cu


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 SHIFT=80 PM7
Copper - 3N plus 2O
 <Cu-O> <Cu-O'> <O-Cu-O'> <Cu-N><><> <Cu-N><><> <><><> <Cu-N> GR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.01354800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.44503300 +1   77.8574900 +1    0.0000000 +0     1     2     0
  N     1.91465200 +1  151.0201757 +1    2.5340050 +1     1     2     3
  N     2.05600500 +1   88.1186174 +1  -86.3139932 +1     1     2     3
  N     2.43342510 +1  100.4414324 +1  -84.7203078 +1     4     1     2
  N     2.07073500 +1   87.5269904 +1  175.2937385 +1     1     2     5
  N     2.43328869 +1  101.0385743 +1  167.1275792 +1     4     1     6
  C     1.26281766 +1  119.5303749 +1   -0.6564385 +1     2     1     3
  C     2.35613168 +1  161.2292557 +1 -147.9615183 +1     4     1     8
  C     1.29906853 +1   26.4667983 +1  174.1509475 +1     6     4     1
  C     1.36941083 +1  125.3060893 +1  143.9194335 +1     5     1     2
  C     1.41896864 +1  121.2628042 +1 -171.5436562 +1    12     5     1
  C     1.38106217 +1  119.3296401 +1    0.7770721 +1    13    12     5
  C     1.40159072 +1  119.3663359 +1   -0.3023346 +1    14    13    12
  C     1.36002651 +1  115.8955537 +1 -170.8317084 +1     5     1    12
  C     1.34387438 +1   73.4233458 +1  153.1975300 +1    10     4     1
  C     1.29881344 +1   26.4721057 +1 -174.1028281 +1     8     4     1
  C     1.36911578 +1  125.5623263 +1 -144.3377378 +1     7     1     2
  C     1.41859556 +1  121.3158876 +1  172.0441619 +1    19     7     1
  C     1.38132486 +1  119.2998576 +1   -0.7559851 +1    20    19     7
  C     1.40133927 +1  119.3631568 +1    0.2181822 +1    21    20    19
  C     1.35966170 +1  115.7212816 +1  171.3110595 +1     7     1    19
  O     1.21116397 +1  129.4453696 +1 -179.6213531 +1     9     2     1
  O     2.20313903 +1  133.6840725 +1    1.4171002 +1     3     1     2
  C     1.20975283 +1  101.6445410 +1   -0.6220951 +1     3     1    25
  H     1.09023231 +1  118.6134717 +1  179.2935414 +1    13    12    14
  H     1.08635580 +1  120.5024435 +1  179.3966152 +1    15    14    13
  H     1.10616173 +1  115.9560278 +1   -6.9568014 +1    16     5     1
  H     1.09012040 +1  118.6545266 +1 -179.3711651 +1    20    19    21
  H     1.08631181 +1  120.5151933 +1 -179.2929595 +1    22    21    20
  H     1.10629701 +1  116.0052720 +1    6.4604864 +1    23     7     1
  H     1.00336926 +1  140.7984955 +1   -1.5143995 +1    25     3     1
  H     1.07340608 +1  155.6143527 +1  177.4693639 +1    10     4    17
  H     1.07336835 +1  130.9294028 +1  178.3457475 +1    17    10     4
  H     1.09113085 +1  120.5649895 +1  179.6939840 +1    14    13    15
  H     1.09110309 +1  120.5596295 +1 -179.6509067 +1    21    20    22