Accuracy

Ni(II)(DMG) (NIMGLO10)   3536 Ni(II)(DMG) (NIMGLO10)

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    #  Species Formula
  3526 Ni(II)(OH).(H2O)3H7O4Ni
  3527 Ni(II)(H2O)4H8O4Ni
  3528 Ni(II)(H2O)4 (Geo)H8O4Ni
  3529 Ni(CO)4C4O4Ni
  3530 Ni(CO)4 (Geo)C4O4Ni
  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


ΔHf: -37.1 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 TRIPLET PM7
Ni(II)(DMG) (NIMGLO10)
 H=-37.1 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.92564256 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.88600892 +1   84.1923462 +1    0.0000000 +0     1     2     0
  N     1.90160526 +1   93.4874858 +1 -162.1739721 +1     1     3     2
  C     1.36222972 +1  117.4379962 +1 -143.8924805 +1     4     1     3
  C     1.33401306 +1  112.5984261 +1   -8.7659884 +1     3     1     2
  C     1.49030311 +1  124.0336604 +1  175.1798247 +1     5     4     1
  C     1.48397140 +1  126.9421951 +1  169.6811680 +1     6     3     1
  N     1.96492786 +1  108.6949789 +1 -140.3066786 +1     1     2     6
  C     1.44800682 +1  109.6996362 +1 -162.7176821 +1     9     1     2
  C     1.31901051 +1  107.0269695 +1   26.6083031 +1     2     1     3
  O     1.30416446 +1   63.3852611 +1  105.2013082 +1     9     1    10
  O     1.39043703 +1  122.9949386 +1  133.3001177 +1     2     1    11
  C     1.47666201 +1  118.0570757 +1  176.9234095 +1    10     9     1
  C     1.48879944 +1  126.4849656 +1  143.7823787 +1    11     2     1
  H     1.10311226 +1  111.8967373 +1   -7.4776194 +1     7     5     4
  H     1.09981545 +1  111.1035267 +1  119.4406598 +1     7     5    16
  H     1.09884624 +1  111.5766418 +1  120.5285845 +1     7     5    17
  H     1.10581886 +1  110.3227266 +1  -13.1680555 +1     8     6     3
  H     1.09859458 +1  111.7602160 +1  118.8179736 +1     8     6    19
  H     1.09736008 +1  112.0991796 +1  121.6902917 +1     8     6    20
  H     1.09713719 +1  113.0472714 +1 -165.1252980 +1    14    10     9
  H     1.10383321 +1  110.8237810 +1  121.0677570 +1    14    10    22
  H     1.10341317 +1  110.6048879 +1  117.7557145 +1    14    10    23
  H     1.09923688 +1  111.9787501 +1 -152.8149699 +1    15    11     2
  H     1.10314642 +1  111.6749036 +1  121.0620225 +1    15    11    25
  H     1.10195492 +1  110.6887734 +1  118.9393151 +1    15    11    26
  O     1.26883490 +1  126.1974086 +1  162.9775012 +1     3     1     6
  O     1.35056443 +1  127.5786254 +1  168.9353140 +1     4     1     5
  H     1.08282933 +1  102.8356598 +1  -21.5756014 +1    29     4     1
  H     1.02099370 +1  103.0775366 +1   19.1249662 +1    13     2     1