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

ni(ii)(n2s2h)2r   3579 Ni(ii)(N2S2H)2 (Geo)

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    #  Species Formula
  3569 cis (Me2S)2NiF2C4H12F2S2Ni
  3570 trans (Me2S)2NiF2 (Geo)C4H12F2S2Ni
  3571 trans (Me2S)2NiF2C4H12F2S2Ni
  3572 Ni 2S and 2F (Geo)C7H16F2S2Ni
  3573 Ni(II)P2S2 (KUSLOZ) (Geo)C8H20P2S2Ni
  3574 Ni(II)S2C2(-) (CUSJUV) (Geo)C2N3S3Ni
  3575 Ni(II)S2C2(-) (CUSJUV)C2N3S3Ni
  3576 Ni(II)(H2S)4H8S4Ni
  3577 Ni(II)(H2S)4 (Geo)H8S4Ni
  3578 Ni(II)(N2S2H)2H2N4S4Ni
  3579 Ni(ii)(N2S2H)2 (Geo) H2N4S4Ni
  3580 Ni(III)S4(-) (TROPNJ) (Geo)C8N4S4Ni
  3581 Ni(III)S4(-) (TROPNJ)C8N4S4Ni
  3582 Ni(II)S4(2-) (TOXNIA) (Geo)C4O4S4Ni
  3583 Ni(II)S4(2-) (TOXNIA)C4O4S4Ni
  3584 Ni(II)S4Br2 (ZOTVUZ) (Geo)C10H20N2S6Ni
  3585 Ni(II)S4Br2 (ZOTVUZ)C10H20N2S6Ni
  3586 Nickel(I) chlorideClNi
  3587 Nickel(I) chloride (Geo)ClNi
  3588 Methyl nickel(II) chlorideCH3ClNi
  3589 Methyl nickel(II) chloride (Geo)CH3ClNi


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.
  
 OPEN(2,2) SHIFT=80 PULAY PM7
Ni(ii)(N2S2H)2
 <Ni-S> <S-N><> <N-S><><> <Ni-N> <><> <N-H> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.19809000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.67698300 +1   99.3106091 +1    0.0000000 +0     2     1     0
  S     1.58917900 +1  123.3019292 +1    9.2281058 +1     3     2     1
  N     1.65468100 +1  108.2540748 +1    1.8415989 +1     4     3     2
  H     1.02815500 +1  114.2680710 +1  125.1265305 +1     5     4     3
  S     2.25266637 +1  172.5776754 +1   93.1546796 +1     1     2     3
  N     1.72111901 +1   99.6524800 +1   91.8475399 +1     7     1     2
  S     1.60498667 +1  123.4788673 +1    0.1362002 +1     8     7     1
  N     1.65854234 +1  107.1359895 +1   -3.4347198 +1     9     8     7
  H     1.01994854 +1  114.8651212 +1 -177.8011600 +1    10     9     8