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

Ni 2S and 2N   3566 Ni complex (Square, 2S and 2N)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3556 Ni(II)OFN4(+) (ENFBNI) (Geo)H18BC4N4OF4Ni
  3557 Nickel(IV) hexafluoride (Geo)F6Ni
  3558 Nickel(II) hexafluoride Guessed (Geo)F6Ni
  3559 Ni(II)P2C2 (DILDAD) (Geo)C14H40Si2P2Ni
  3560 Ni(II)(PH3)4 (Geo)H12P4Ni
  3561 Ni(PF3)4F12P4Ni
  3562 Ni(II)S2N2 (BAEINI) (Geo)C8H14N2S2Ni
  3563 Ni(II)S2N2 (BAEINI)C8H14N2S2Ni
  3564 Ni(II)(en)2(NCS)2 (Geo)C6H16N6S2Ni
  3565 Ni complex (Square, 2S and 2N) (Geo)C11H21N2O2S2Ni
  3566 Ni complex (Square, 2S and 2N) C11H21N2O2S2Ni
  3567 Ni complex (Square, 2S and 2N for Ni-S-C) (Geo)C11H21N2O2S2Ni
  3568 cis (Me2S)2NiF2 (Geo)C4H12F2S2Ni
  3569 cis (Me2S)2NiF2C4H12F2S2Ni
  3570 trans (Me2S)2NiF2 (Geo)C4H12F2S2Ni
  3571 trans (Me2S)2NiF2C4H12F2S2Ni
  3572 Ni 2S and 2F (Geo)C7H16F2S2Ni
  3573 Ni(II)P2S2 (KUSLOZ) (Geo)C8H20P2S2Ni
  3574 Ni(II)S2C2(-) (CUSJUV) (Geo)C2N3S3Ni
  3575 Ni(II)S2C2(-) (CUSJUV)C2N3S3Ni
  3576 Ni(II)(H2S)4H8S4Ni


ΔHf: 72.1 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 CHARGE=1 SHIFT=80 TRIPLET RELSCF=100 PM7
Ni complex (Square, 2S and 2N)
 H=72.1 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.19847300 +0    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.19917600 +0   93.4603030 +0    0.0000000 +0     1     2     0
  N     1.92686600 +0   84.7070710 +0 -176.4573890 +0     1     2     3
  N     1.92669400 +0   96.7747150 +0 -178.5829050 +0     1     4     2
  O     1.33014200 +0  119.7990620 +0   13.1744960 +0     5     1     4
  C     1.31592900 +0  123.7450560 +0  -14.3163830 +0     4     1     2
  C     1.50935873 +1  118.9591781 +1   -0.8282512 +1     7     4     1
  C     1.85554708 +1  106.6507703 +1  -55.5224824 +1     2     1     3
  C     1.52800807 +1  110.7021763 +1   66.5291740 +1     9     2     1
  C     1.52786849 +1  115.4532993 +1  -74.2105495 +1    10     9     2
  C     1.88718805 +1   99.3472151 +1  162.2629894 +1     3     1     2
  C     1.31366179 +1  124.7329941 +1  178.5359593 +1     5     1     6
  C     1.49036020 +1  123.4026802 +1 -178.8457067 +1     7     4     8
  C     1.51989735 +1  112.5340542 +1  137.6589936 +1     8     7     4
  C     1.51925009 +1  108.6269446 +1  144.8377112 +1    12     3     1
  C     1.48833503 +1  124.3203136 +1  178.2376289 +1    13     5     1
  H     1.23899871 +1  108.3672373 +1   -7.0191472 +1     6     5     1
  H     1.11849351 +1  109.4415579 +1  122.1106264 +1     8     7    15
  H     1.11216370 +1  107.5780148 +1  119.6142604 +1     9     2    10
  H     1.10533342 +1  112.3324402 +1  115.3528612 +1     9     2    20
  H     1.12132722 +1  107.6191345 +1 -120.1931098 +1    10     9    11
  H     1.11414988 +1  111.2439257 +1 -111.7945437 +1    10     9    22
  H     1.11236349 +1  109.4175764 +1 -167.4047795 +1    11    10     9
  H     1.10548996 +1  111.1238111 +1  115.7985144 +1    11    10    24
  H     1.11798754 +1  109.6035104 +1  119.7970111 +1    12     3    16
  H     1.09668701 +1  113.1672023 +1  147.7868581 +1    14     7     4
  H     1.10271964 +1  111.2659683 +1  122.1733865 +1    14     7    27
  H     1.10939257 +1  111.0017918 +1  117.2772030 +1    14     7    28
  H     1.09849667 +1  112.9062413 +1 -175.7567424 +1    15     8     7
  H     1.10064337 +1  112.8515386 +1  122.1012968 +1    15     8    30
  H     1.10372733 +1  111.0824203 +1  118.8719486 +1    15     8    31
  H     1.09856220 +1  112.9538172 +1   58.0708149 +1    16    12     3
  H     1.10065076 +1  112.8677992 +1 -122.0884240 +1    16    12    33
  H     1.10389766 +1  110.9963601 +1 -118.9003783 +1    16    12    34
  H     1.09769169 +1  112.7644773 +1 -139.2842105 +1    17    13     5
  H     1.10200144 +1  111.6021647 +1 -122.1178724 +1    17    13    36
  H     1.10955959 +1  111.0047292 +1 -117.7598648 +1    17    13    37
  O     1.23771624 +1  165.2220281 +1   -8.2543933 +1    18     6     5