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

Pentacyanonickelate(II) ion   3516 Pentacyanonickelate(II) ion

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    #  Species Formula
  3506 Co2(CO)8C8O8Co2
  3507 Co2(CO)8 (Geo)C8O8Co2
  3508 Cobalt dichloride, dimerCl4Co2
  3509 Nickel, cationNi
  3510 Nickel, atomNi
  3511 Ni(II)(NH3)4H12N4Ni
  3512 Ni(II)(NH3)4 (Geo)H12N4Ni
  3513 Ni(II)(CN)4C4N4Ni
  3514 Ni(II)(CN)4 (Geo)C4N4Ni
  3515 Pentacyanonickelate(II) ion (Geo)C5N5Ni
  3516 Pentacyanonickelate(II) ion C5N5Ni
  3517 Ni(II)(NH3)6H18N6Ni
  3518 Ni(II)(NH3)6 (Geo)H18N6Ni
  3519 Ni(II)(en)3 (Geo)C6H24N6Ni
  3520 Ni(II)N6(2+) (AEAMNI10) (Geo)C8H26N6Ni
  3521 Nickel phthalocyanine (Geo)C32H16N8Ni
  3522 Nickel monoxideONi
  3523 cis-Ni(II)(OH)2.(H2O)2H6O4Ni
  3524 cis-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3525 trans-Ni(II)(OH)2.(H2O)2H6O4Ni
  3526 trans-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni


ΔHf: 258.9 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 SYMMETRY CHARGE=-3 RELSCF=10 TRIPLET PM7
Pentacyanonickelate(II) ion
 H=258.9 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.97152296 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.01910966 +1  104.2228354 +1    0.0000000 +0     1     2     0
  C     2.01910966 +0  104.2228354 +0   89.9911830 +0     1     2     3
  C     2.01910966 +0  104.2228354 +0   90.0016590 +0     1     2     4
  C     2.01910966 +0  104.2228354 +0   90.0080090 +0     1     2     5
  N     1.17963773 +1  141.3914813 +1 -179.9984090 +0     2     3     1
  N     1.18133799 +1  141.1007073 +1  179.8242870 +0     3     2     1
  N     1.18133799 +0  141.1007073 +0  179.6327940 +1     4     2     1
  N     1.18133799 +0  141.1007073 +0  179.8336310 +1     5     2     1
  N     1.18133799 +0  141.1007073 +0 -179.9461240 +1     6     2     1