Accuracy

Ni 2S and 2Cl r   3602 Ni 2S and 2Cl (Geo)

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    #  Species Formula
  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
  3598 cis (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3599 cis (Me2S)2NiCl2C4H12S2Cl2Ni
  3600 trans (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3601 trans (Me2S)2NiCl2C4H12S2Cl2Ni
  3602 Ni 2S and 2Cl (Geo) C7H16S2Cl2Ni
  3603 Ni(II)Cl3.H2OH2OCl3Ni
  3604 Ni(II)Cl3.H2O (Geo)H2OCl3Ni
  3605 Nickel(II) tetrachloride D4h (Geo)Cl4Ni
  3606 Nickel(II) tetrachloride D4hCl4Ni
  3607 Ni2(Cp)2(CO)2C12H10O2Ni2
  3608 Ni2(Cp)2(CO)2 (Geo)C12H10O2Ni2
  3609 Ni3(Cp)3(CO)3 (Geo)C17H15O2Ni3
  3610 Copper (+)Cu
  3611 Copper, atomCu
  3612 Copper HydrideHCu


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 SHIFT=80 PULAY PM7
Ni 2S and 2Cl
 <Ni-S> <> <S-Ni-S> <Ni-Cl> <Cl-Ni-S> <Cl-Ni-S-S> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.27215000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.33918104 +1   87.7178040 +1    0.0000000 +0     1     2     0
 Cl     2.19010100 +1  173.7903200 +1  -79.9304720 +1     1     2     3
 Cl     2.26571462 +1   86.3494525 +1  122.5570139 +1     1     2     3
  C     1.85522465 +1  110.9762677 +1 -167.1612807 +1     2     1     3
  C     1.85671874 +1  105.3223981 +1  108.0345196 +1     2     1     6
  C     1.52397140 +1  111.1918100 +1   73.4889914 +1     7     2     1
  C     1.52517931 +1  113.9087745 +1  -76.4020869 +1     8     7     2
  C     1.85382838 +1  111.1589071 +1  166.9403754 +1     3     1     2
  C     1.51744549 +1  111.4124169 +1 -172.2874457 +1     6     2     1
  C     1.51657319 +1  112.6024607 +1 -176.0413754 +1    10     3     1
  H     1.10774365 +1  107.6793071 +1  122.0492190 +1     6     2    11
  H     1.10653383 +1  107.4616101 +1  120.7902134 +1     7     2     8
  H     1.11318948 +1  110.8179028 +1  115.0486246 +1     7     2    14
  H     1.11711228 +1  107.9915228 +1 -119.8266790 +1     8     7     9
  H     1.11163918 +1  111.5183541 +1 -113.2124352 +1     8     7    16
  H     1.10637210 +1  110.1387416 +1 -166.2475182 +1     9     8     7
  H     1.10889317 +1  110.8925594 +1  117.0891055 +1     9     8    18
  H     1.11434383 +1  106.2786103 +1 -121.3579540 +1    10     3    12
  H     1.09688108 +1  112.7520251 +1  -66.8670148 +1    11     6     2
  H     1.09770425 +1  112.8358235 +1  122.1068867 +1    11     6    21
  H     1.10122128 +1  110.3637220 +1  119.1452394 +1    11     6    22
  H     1.09627411 +1  113.0112429 +1   68.5770285 +1    12    10     3
  H     1.09774410 +1  112.7099064 +1 -122.4061925 +1    12    10    24
  H     1.10163552 +1  110.2118003 +1 -118.7084106 +1    12    10    25
  H     1.11370361 +1  110.5709196 +1  114.0896183 +1     6     2    13
  H     1.10932928 +1  110.5701866 +1 -113.3035284 +1    10     3    20