Accuracy

Ni(II)O6 (AQACNI) r   3541 Ni(II)O6 (AQACNI) (Geo)

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    #  Species Formula
  3531 Ni(CO)3NOC3NO4Ni
  3532 Ni(CO)3NO (Geo)C3NO4Ni
  3533 Ni(II)C4N (VAXSUI) (Geo)C13H17NO4Ni
  3534 Ni(II)C4N (VAXSUI)C13H17NO4Ni
  3535 Ni(II)(DMG) (NIMGLO10) (Geo)C8H14N4O4Ni
  3536 Ni(II)(DMG) (NIMGLO10)C8H14N4O4Ni
  3537 Ni(II)(H2O)6H12O6Ni
  3538 Ni(II)(H2O)6 (Geo)H12O6Ni
  3539 Ni(II)O6(2+) (JERNID) (Geo)H12O6Ni
  3540 Ni(II)O6(2+) (JERNID)H12O6Ni
  3541 Ni(II)O6 (AQACNI) (Geo) C10H18O6Ni
  3542 Nickel EDTAC10H12N2O8Ni
  3543 Nickel(I) fluorideFNi
  3544 Nickel(I) fluoride (Geo)FNi
  3545 Methyl nickel(II) fluorideCH3FNi
  3546 Methyl nickel(II) fluoride (Geo)CH3FNi
  3547 Nickel(IV) oxide difluorideOF2Ni
  3548 Nickel(IV) oxide difluoride (Geo)OF2Ni
  3549 cis-Ni(II)F2.(H2O)2H4O2F2Ni
  3550 cis-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni
  3551 trans-Ni(II)F2.(H2O)2H4O2F2Ni


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF TRIPLET PM7
Ni(II)O6 (AQACNI)
 <Ni-O> <><O-Ni-O> <Ni-O(H2)> GR=CCDC
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.00710000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.81971302 +1   91.6181570 +1    0.0000000 +0     1     2     0
  O     2.09190100 +1   73.7745586 +1  -75.2289219 +1     1     2     3
  C     1.26633489 +1   90.5163311 +1   81.5339002 +1     3     1     2
  C     1.51730853 +1  116.2079565 +1  140.8482787 +1     5     3     1
  C     3.64552283 +1   64.0520577 +1 -102.0763411 +1     1     2     4
  C     1.51605296 +1   22.1188712 +1  159.6694360 +1     7     1     2
  C     1.40239967 +1  119.7659790 +1 -125.4814331 +1     8     7     1
  C     1.41764566 +1  121.0414425 +1  175.7188900 +1     9     8     7
  O     1.26942830 +1  115.6545792 +1 -175.7416067 +1     8     7     9
  O     1.26251245 +1  124.8011587 +1    8.6129220 +1    10     9     8
  O     2.09106300 +1  131.6747022 +1  -96.9061549 +1     1     2     7
  H     0.99471069 +1   97.7369077 +1    4.2752697 +1     4     1     2
  H     0.99217461 +1   97.6305558 +1  103.6498959 +1     4     1    14
  H     0.99124630 +1   99.4055638 +1  179.3163370 +1    13     1     2
  H     0.99188711 +1   97.5993548 +1 -104.0464138 +1    13     1    16
  H     3.04769581 +1   95.0010134 +1 -120.2020994 +1     2     1     3
  H     1.77536316 +1   54.2756431 +1 -163.6557431 +1    18     2     1
  H     1.77926528 +1   60.0853466 +1  -93.6683551 +1    19    18     2
  H     2.16902241 +1  146.9220329 +1  168.5693448 +1    10     9    12
  H     1.78071063 +1   65.6646282 +1  -21.6829778 +1    21    10     9
  H     1.77525096 +1   65.2655872 +1   66.7608633 +1    21    10    22
  H     2.15338544 +1  150.1313187 +1 -179.9889677 +1     5     3     6
  H     1.09772236 +1  110.9468959 +1    3.4582630 +1     6     5     3
  H     1.09831410 +1  109.9438884 +1 -119.2501130 +1     6     5    25
  H     1.09509120 +1  110.8712399 +1 -119.8993883 +1     6     5    26
  H     1.09466859 +1  132.7773613 +1  -16.6152817 +1     7     1     8
  H     1.09717884 +1  102.9165321 +1  131.1241522 +1     7     1    28
  H     1.09941921 +1   93.8878666 +1  109.2025494 +1     7     1    29
  H     1.07932896 +1  119.7736085 +1 -174.2380456 +1     9     8    10
  C     1.09478584 +1   35.7439742 +1   37.0225866 +1    20    19    18
  C     1.09870709 +1   36.0327915 +1  -38.3886887 +1    23    21    10
  C     1.25766112 +1   85.4640207 +1   34.6027100 +1     2     1    18
  C     1.08214516 +1   35.3478107 +1   -7.9319222 +1    24     5     3