PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

nickel edta   3543 Nickel EDTA

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    #  Species Formula
  3533 Ni(CO)3NO (Geo)C3NO4Ni
  3534 Ni(II)C4N (VAXSUI) (Geo)C13H17NO4Ni
  3535 Ni(II)C4N (VAXSUI)C13H17NO4Ni
  3536 Ni(II)(DMG) (NIMGLO10) (Geo)C8H14N4O4Ni
  3537 Ni(II)(DMG) (NIMGLO10)C8H14N4O4Ni
  3538 Ni(II)(H2O)6H12O6Ni
  3539 Ni(II)(H2O)6 (Geo)H12O6Ni
  3540 Ni(II)O6(2+) (JERNID) (Geo)H12O6Ni
  3541 Ni(II)O6(2+) (JERNID)H12O6Ni
  3542 Ni(II)O6 (AQACNI) (Geo)C10H18O6Ni
  3543 Nickel EDTA C10H12N2O8Ni
  3544 Nickel(I) fluorideFNi
  3545 Nickel(I) fluoride (Geo)FNi
  3546 Methyl nickel(II) fluorideCH3FNi
  3547 Methyl nickel(II) fluoride (Geo)CH3FNi
  3548 Nickel(IV) oxide difluorideOF2Ni
  3549 Nickel(IV) oxide difluoride (Geo)OF2Ni
  3550 cis-Ni(II)F2.(H2O)2H4O2F2Ni
  3551 cis-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni
  3552 trans-Ni(II)F2.(H2O)2H4O2F2Ni
  3553 trans-Ni(II)F2.(H2O)2 (Geo)H4O2F2Ni


ΔHf: -361.5 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.
  
 CHARGE=-2 PULAY UHF TRIPLET PM7
Nickel EDTA
 H=-361.5 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.97510972 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.97488725 +1   89.7076222 +1    0.0000000 +0     1     2     0
  O     2.03394925 +1   83.2858460 +1  172.2844047 +1     1     2     3
  O     2.10451802 +1   89.2197065 +1  -88.8709477 +1     1     2     4
  O     2.10551310 +1   83.3373061 +1 -172.5240279 +1     1     2     5
  C     1.49309936 +1  103.4278469 +1 -133.9233665 +1     3     1     2
  C     1.50812854 +1  106.6279049 +1  120.4764194 +1     3     1     7
  C     1.50796254 +1  106.6353583 +1  -13.4227239 +1     2     1     3
  C     1.57153640 +1  105.9410909 +1  -43.7701543 +1     7     3     1
  O     1.24292332 +1  115.4122209 +1 -150.5036929 +1    10     7     3
  C     1.25724313 +1  111.5384041 +1  -89.3734015 +1     5     1     2
  O     1.24558726 +1  126.6448547 +1  160.2757920 +1    12     5     1
  H     1.10764828 +1  112.9102101 +1  158.3933772 +1     8     3     1
  H     1.10768983 +1  112.9166135 +1  158.3551817 +1     9     2     1
  C     1.26204861 +1  109.5698859 +1  -25.0748257 +1     4     1     2
  O     1.24277649 +1  126.5046351 +1 -177.5890048 +1    16     4     1
  C     1.25728908 +1  111.6188301 +1    0.0327469 +1     6     1     2
  O     1.24572452 +1  126.6477984 +1  160.6713761 +1    18     6     1
  H     1.11444110 +1  109.2890726 +1  119.0247520 +1     8     3    14
  H     1.11445243 +1  109.3003355 +1  119.0303273 +1     9     2    15
  C     1.49836464 +1  110.3155446 +1  120.6326130 +1     2     1     9
  C     1.49846896 +1  110.2854067 +1  120.5617547 +1     3     1     8
  C     1.49311662 +1  103.3694494 +1  118.9319473 +1     2     1    22
  O     1.26193464 +1  118.0421921 +1  178.3644953 +1    10     7    11
  H     1.11079425 +1  110.7512534 +1   85.8799176 +1    22     2     1
  H     1.10202152 +1  114.2253508 +1  120.8398257 +1    22     2    26
  H     1.10198121 +1  114.2174946 +1 -153.2220539 +1    23     3     1
  H     1.11087158 +1  110.7324958 +1 -120.7427227 +1    23     3    28
  H     1.11625228 +1  110.5984819 +1   70.9434697 +1    24     2     1
  H     1.09973496 +1  115.0790091 +1  123.1230643 +1    24     2    30
  H     1.11623491 +1  110.5795827 +1  114.6688210 +1     7     3    10
  H     1.09972686 +1  115.0382428 +1  123.0654308 +1     7     3    32