Accuracy

methyl nickel(ii) chloride   3587 Methyl nickel(II) chloride

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    #  Species Formula
  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) chloride CH3ClNi
  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
  3593 cis-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3594 cis-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3595 trans-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3596 trans-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3597 Ni 2O and 2Cl (Geo)C3H8O2Cl2Ni


ΔHf: 37.2 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.
Dipole: 4.4 Debye,     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.
I.P.: 5.6 eV,     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.
  
 PM7
Methyl nickel(II) chloride
 I=5.64 IR=PW91D D=4.39 DR=PW91D H=37.2 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.15414735 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.92290087 +1  177.8157232 +1  180.0000000 +0     1     2     0
  H     1.09023553 +1  107.3402684 +1   -0.6343603 +1     3     1     2
  H     1.08919297 +1  108.4043646 +1  119.5869914 +1     3     1     4
  H     1.08900067 +1  108.4455826 +1  120.6124413 +1     3     1     5