Accuracy

Ni 2S and 2F r   3571 Ni 2S and 2F (Geo)

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    #  Species Formula
  3561 Ni(II)S2N2 (BAEINI) (Geo)C8H14N2S2Ni
  3562 Ni(II)S2N2 (BAEINI)C8H14N2S2Ni
  3563 Ni(II)(en)2(NCS)2 (Geo)C6H16N6S2Ni
  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


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 PM7
Ni 2S and 2F
 <Ni-S> <> <S-Ni-S> <Ni-F> <F-Ni-S> <F-Ni-S-S> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.23695400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.28598420 +1   91.0288030 +1    0.0000000 +0     1     2     0
  F     1.81280100 +1   88.7347580 +1  176.4436120 +1     1     3     2
  F     1.65892945 +1   81.9828834 +1 -178.3039793 +1     1     2     3
  C     1.85507173 +1  113.8703675 +1 -149.6340069 +1     2     1     3
  C     1.86092531 +1  115.0855050 +1  113.4374868 +1     2     1     6
  C     1.52517791 +1  111.3024196 +1   63.4873373 +1     7     2     1
  C     1.52634673 +1  113.6466297 +1  -78.9350681 +1     8     7     2
  C     1.80429673 +1  115.8022392 +1 -154.2613438 +1     3     1     2
  C     1.51896276 +1  112.9577560 +1 -175.1188202 +1     6     2     1
  C     1.51933075 +1  114.0386291 +1  178.1648179 +1    10     3     1
  H     1.11630794 +1  105.9595155 +1  120.5564895 +1     6     2    11
  H     1.10546362 +1  107.7322191 +1  120.3424043 +1     7     2     8
  H     1.10241287 +1  110.6519892 +1  115.4611181 +1     7     2    14
  H     1.11461901 +1  108.3424641 +1 -120.2138524 +1     8     7     9
  H     1.11051456 +1  111.2468668 +1 -113.4121428 +1     8     7    16
  H     1.10503266 +1  110.3130490 +1 -168.7591303 +1     9     8     7
  H     1.10708529 +1  111.1509876 +1  117.7802823 +1     9     8    18
  H     1.11013312 +1  107.8672125 +1 -124.5514296 +1    10     3    12
  H     1.09529911 +1  113.0297714 +1  -69.7873250 +1    11     6     2
  H     1.09836115 +1  112.3822494 +1  122.2243446 +1    11     6    21
  H     1.10050873 +1  110.3619060 +1  118.5763938 +1    11     6    22
  H     1.09656544 +1  112.5973437 +1   61.4674670 +1    12    10     3
  H     1.09601435 +1  112.6938553 +1 -122.2405797 +1    12    10    24
  H     1.10038020 +1  110.3552605 +1 -118.9913937 +1    12    10    25
  H     1.10327588 +1  110.7695531 +1  113.6611903 +1     6     2    13
  H     1.11649999 +1  106.6086537 +1 -111.9530686 +1    10     3    20