Accuracy

Ni(II)S4(2-) (TOXNIA)   3582 Ni(II)S4(2-) (TOXNIA)

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    #  Species Formula
  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)2H2N4S4Ni
  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
  3588 Methyl nickel(II) chloride (Geo)CH3ClNi
  3589 Ni(II)Cl.(H2O)3H6O3ClNi
  3590 Ni(II)Cl.(H2O)3 (Geo)H6O3ClNi
  3591 Nickel(IV) oxide dichlorideOCl2Ni
  3592 Nickel(IV) oxide dichloride (Geo)OCl2Ni


ΔHf: -217.9 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 CHARGE=-2 PULAY PM7
Ni(II)S4(2-) (TOXNIA)
 H=-217.9 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.28707995 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.28447451 +1   95.1006538 +1    0.0000000 +0     1     2     0
  O     2.66113875 +1  114.8857772 +1  -26.5366802 +1     2     1     3
  O     2.66011516 +1  116.3545803 +1  -21.1458097 +1     3     1     2
  C     1.20593939 +1   33.0664984 +1   40.3344100 +1     4     2     1
  C     1.20611962 +1   33.1159220 +1   36.8422401 +1     5     3     1
  S     2.28660881 +1  117.1791390 +1 -123.7392650 +1     1     3     2
  S     2.28565879 +1  117.2088468 +1 -136.6943776 +1     1     2     6
  C     1.77683085 +1   97.9387221 +1 -113.2204259 +1     8     1     3
  C     1.54265999 +1  115.5621103 +1  -35.3836000 +1    10     8     1
  O     1.20607839 +1  125.1558147 +1 -179.9538006 +1    10     8    11
  O     1.20597439 +1  119.3558565 +1 -128.7128248 +1    11    10     8