Accuracy

Ni(III)S4(-) (TROPNJ)   3580 Ni(III)S4(-) (TROPNJ)

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    #  Species Formula
  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)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


ΔHf: 92.8 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.
  
 CHARGE=-1 UHF QUARTET PM7
Ni(III)S4(-) (TROPNJ)
 H=92.8 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.24742901 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.24712989 +1   93.7104231 +1    0.0000000 +0     1     2     0
  C     1.69241768 +1   99.4021008 +1    0.1425129 +1     2     1     3
  C     1.39933667 +1  123.7356481 +1   -0.0120744 +1     4     2     1
  C     1.41512275 +1  115.3420915 +1  179.9725163 +1     4     2     5
  C     1.41512595 +1  120.9237734 +1  179.7362704 +1     5     4     2
  N     1.16014501 +1  178.7533213 +1 -157.9939393 +1     7     5     4
  N     1.16013905 +1  143.1231987 +1 -179.9683978 +1     6     2     4
  S     2.24727651 +1  117.9508497 +1  124.5683041 +1     1     3     2
  S     2.24727324 +1  117.7399828 +1  124.4527163 +1     1     2     4
  C     1.69166076 +1   99.4819539 +1  124.4813669 +1    10     1     3
  C     1.40004371 +1  123.6892047 +1   -0.0896701 +1    12    10     1
  C     1.41502095 +1  115.4375628 +1  179.9272887 +1    12    10    13
  C     1.41502603 +1  120.9217565 +1  179.9610151 +1    13    12    10
  N     1.16015276 +1  143.2201314 +1  179.9754264 +1    14    10    12
  N     1.16007315 +1  178.7348248 +1  158.2379862 +1    15    13    12