Accuracy

ni(II)(N2s2h)2   3577 Ni(II)(N2S2H)2

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    #  Species Formula
  3567 cis (Me2S)2NiF2 (Geo)C4H12F2S2Ni
  3568 cis (Me2S)2NiF2C4H12F2S2Ni
  3569 trans (Me2S)2NiF2 (Geo)C4H12F2S2Ni
  3570 trans (Me2S)2NiF2C4H12F2S2Ni
  3571 Ni 2S and 2F (Geo)C7H16F2S2Ni
  3572 Ni(II)P2S2 (KUSLOZ) (Geo)C8H20P2S2Ni
  3573 Ni(II)S2C2(-) (CUSJUV) (Geo)C2N3S3Ni
  3574 Ni(II)S2C2(-) (CUSJUV)C2N3S3Ni
  3575 Ni(II)(H2S)4H8S4Ni
  3576 Ni(II)(H2S)4 (Geo)H8S4Ni
  3577 Ni(II)(N2S2H)2 H2N4S4Ni
  3578 Ni(ii)(N2S2H)2 (Geo)H2N4S4Ni
  3579 Ni(III)S4(-) (TROPNJ) (Geo)C8N4S4Ni
  3580 Ni(III)S4(-) (TROPNJ)C8N4S4Ni
  3581 Ni(II)S4(2-) (TOXNIA) (Geo)C4O4S4Ni
  3582 Ni(II)S4(2-) (TOXNIA)C4O4S4Ni
  3583 Ni(II)S4Br2 (ZOTVUZ) (Geo)C10H20N2S6Ni
  3584 Ni(II)S4Br2 (ZOTVUZ)C10H20N2S6Ni
  3585 Nickel(I) chlorideClNi
  3586 Nickel(I) chloride (Geo)ClNi
  3587 Methyl nickel(II) chlorideCH3ClNi


ΔHf: 95.3 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 PULAY PM7
Ni(II)(N2S2H)2
 H=95.3 HR=PW91D
 Ni     0.00008644 +1  -0.00177039 +1   0.02793909 +1
  S     2.12625498 +1  -0.02239803 +1   0.05997245 +1
  N     2.55866486 +1   1.55007739 +1   0.00955546 +1
  S     1.46730733 +1   2.87168037 +1  -0.08605702 +1
  N    -0.02875175 +1   2.11780982 +1  -0.00889867 +1
  H    -0.83762197 +1   2.72404606 +1  -0.09512463 +1
  S    -2.11889269 +1   0.00152635 +1  -0.06771881 +1
  N    -2.54715415 +1  -1.56617928 +1   0.01556811 +1
  S    -1.46039262 +1  -2.87356901 +1   0.13525206 +1
  N     0.02608022 +1  -2.11937862 +1   0.25278177 +1
  H     0.83565454 +1  -2.71896723 +1   0.30677275 +1