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

trans (Me2S)2NiCl2   3602 trans (Me2S)2NiCl2

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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
  3599 cis (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3600 cis (Me2S)2NiCl2C4H12S2Cl2Ni
  3601 trans (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3602 trans (Me2S)2NiCl2 C4H12S2Cl2Ni
  3603 Ni 2S and 2Cl (Geo)C7H16S2Cl2Ni
  3604 Ni(II)Cl3.H2OH2OCl3Ni
  3605 Ni(II)Cl3.H2O (Geo)H2OCl3Ni
  3606 Nickel(II) tetrachloride D4h (Geo)Cl4Ni
  3607 Nickel(II) tetrachloride D4hCl4Ni
  3608 Ni2(Cp)2(CO)2C12H10O2Ni2
  3609 Ni2(Cp)2(CO)2 (Geo)C12H10O2Ni2
  3610 Ni3(Cp)3(CO)3 (Geo)C17H15O2Ni3
  3611 Copper (+)Cu
  3612 Copper, atomCu


ΔHf: -96.4 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.
  
 UHF SHIFT=80 PM7
trans (Me2S)2NiCl2
 H=-96.4 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.25052163 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.25295211 +1  127.9864737 +1  180.0000000 +0     1     2     0
 Cl     2.22771825 +1  100.5754499 +1  112.5115919 +1     1     2     3
 Cl     2.22813247 +1  100.5580720 +1  135.4437075 +1     1     2     4
  C     1.83134057 +1  107.7654514 +1 -119.5654941 +1     2     1     4
  C     1.83086804 +1  108.2375489 +1  107.4171547 +1     2     1     6
  C     1.83092574 +1  108.4383949 +1    8.7105079 +1     3     1     4
  C     1.83124153 +1  107.6978052 +1  107.4774279 +1     3     1     8
  H     1.10197140 +1  109.4996431 +1  -66.8307773 +1     6     2     1
  H     1.10146595 +1  109.5119019 +1   65.7874551 +1     7     2     1
  H     1.09984446 +1  113.5794002 +1 -117.9791168 +1     7     2    11
  H     1.09381388 +1  111.0339263 +1  174.1171918 +1     8     3     1
  H     1.10015194 +1  113.5057304 +1 -122.3104026 +1     8     3    13
  H     1.09382026 +1  111.1059152 +1 -173.9081881 +1     9     3     1
  H     1.09933402 +1  113.5987154 +1  118.1819053 +1     6     2    10
  H     1.09933630 +1  113.5799189 +1  122.5027148 +1     9     3    15
  H     1.09391879 +1  111.0597151 +1  122.4842111 +1     6     2    16
  H     1.09374388 +1  111.1084180 +1 -122.5657246 +1     7     2    12
  H     1.10074930 +1  109.6589355 +1 -118.0278437 +1     8     3    14
  H     1.10231773 +1  109.4626217 +1  118.0578154 +1     9     3    17