PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

methyl nickel(ii) chloride   3588 Methyl nickel(II) chloride

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    #  Species Formula
  3578 Ni(II)(N2S2H)2H2N4S4Ni
  3579 Ni(ii)(N2S2H)2 (Geo)H2N4S4Ni
  3580 Ni(III)S4(-) (TROPNJ) (Geo)C8N4S4Ni
  3581 Ni(III)S4(-) (TROPNJ)C8N4S4Ni
  3582 Ni(II)S4(2-) (TOXNIA) (Geo)C4O4S4Ni
  3583 Ni(II)S4(2-) (TOXNIA)C4O4S4Ni
  3584 Ni(II)S4Br2 (ZOTVUZ) (Geo)C10H20N2S6Ni
  3585 Ni(II)S4Br2 (ZOTVUZ)C10H20N2S6Ni
  3586 Nickel(I) chlorideClNi
  3587 Nickel(I) chloride (Geo)ClNi
  3588 Methyl nickel(II) chloride CH3ClNi
  3589 Methyl nickel(II) chloride (Geo)CH3ClNi
  3590 Ni(II)Cl.(H2O)3H6O3ClNi
  3591 Ni(II)Cl.(H2O)3 (Geo)H6O3ClNi
  3592 Nickel(IV) oxide dichlorideOCl2Ni
  3593 Nickel(IV) oxide dichloride (Geo)OCl2Ni
  3594 cis-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3595 cis-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3596 trans-Ni(II)Cl2.(H2O)2H4O2Cl2Ni
  3597 trans-Ni(II)Cl2.(H2O)2 (Geo)H4O2Cl2Ni
  3598 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