Accuracy

Ni(II)S2C2(-) (CUSJUV)   3574 Ni(II)S2C2(-) (CUSJUV)

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    #  Species Formula
  3564 Ni complex (Square, 2S and 2N) (Geo)C11H21N2O2S2Ni
  3565 Ni complex (Square, 2S and 2N)C11H21N2O2S2Ni
  3566 Ni complex (Square, 2S and 2N for Ni-S-C) (Geo)C11H21N2O2S2Ni
  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)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


ΔHf: 62.9 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.
  
 CHARGE=-1 UHF PULAY PM7
Ni(II)S2C2(-) (CUSJUV)
 H=62.9 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.29061861 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.32744313 +1   95.7984379 +1    0.0000000 +0     1     2     0
  S     1.95808231 +1  101.2185221 +1   -1.0396474 +1     3     1     2
  C     1.89267363 +1  107.5452458 +1 -110.9809398 +1     1     2     3
  C     1.89361757 +1  126.2327389 +1  129.4142581 +1     1     5     2
  N     1.16539627 +1  138.5728269 +1 -177.7474820 +1     5     2     1
  N     1.16544223 +1  178.0456623 +1 -179.8124374 +1     6     1     5
  N     1.65784572 +1  112.7799890 +1    1.0057142 +1     4     3     1