Accuracy

se4cl16r   4098 Se4Cl16 (Geo)

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    #  Species Formula
  4088 Me-Se-Se-Me (Geo)C2H6Se2
  4089 (C6H5)-Se-Se-(C6H5)C12H10Se2
  4090 C6H5-CH2-Se-Se-CH2-C6H5C14H14Se2
  4091 ClSeSeClCl2Se2
  4092 Diselenium dichloride (Geo)Cl2Se2
  4093 Mn(CO)3ClSe2 (GONTIM) (Geo)C7H10O3ClMnSe2
  4094 Tetramethyldiselenagermacyclohexane (Geo)C7H16GeSe2
  4095 Selenium, trimerSe3
  4096 P4Se3 (Geo)P4Se3
  4097 Se4Cl16Cl16Se4
  4098 Se4Cl16 (Geo) Cl16Se4
  4099 Bromine, cation (Br(+))Br
  4100 Bromine, atomBr
  4101 Bromide, anionBr
  4102 Hydrogen bromide, cationHBr
  4103 Hydrogen bromide (Geo)HBr
  4104 Hydrogen bromideHBr
  4105 Helium bromide anion (Geo)HeBr
  4106 Lithium bromide (Geo)LiBr
  4107 Lithium bromideLiBr
  4108 Beryllium bromideBeBr


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.
  
 SHIFT=80 PULAY SYMMETRY PM7
Se4Cl16
 <Se-Se> <Se-Cl><><> <><> <><> <><> <Se-Cl'> GR=PW91D
 
 Se     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Se     4.25542800 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Se     4.25542800 +0   60.0000000 +0    0.0000000 +0     1     2     0
 Se     4.25542800 +0   60.0000000 +0  -70.5287810 +0     2     1     3
 Cl     2.81328800 +1   37.2128192 +1  -40.7892958 +1     1     2     3
 Cl     2.81328800 +0   37.2806947 +1  -40.9578538 +1     4     2     1
 Cl     2.81328800 +0   78.1685508 +1   34.5536389 +1     4     2     1
 Cl     2.81328800 +0   78.2854071 +1  -38.0370251 +1     2     1     3
 Cl     2.25435400 +1  136.1293816 +1  121.4197205 +1     4     2     1
 Cl     2.25435400 +0   87.5381022 +1 -141.1536144 +1     4     2     1
 Cl     2.25435400 +0  125.5309544 +1  -43.9602272 +1     4     2     1
 Cl     2.25435400 +0   87.0117356 +1 -141.5935857 +1     3     1     2
 Cl     2.25435400 +0  128.0753402 +1  122.0201166 +1     3     1     2
 Cl     2.25435400 +0  134.0991336 +1  -44.7799709 +1     3     1     2
 Cl     2.25435400 +0   82.6881956 +1 -143.0536735 +1     1     2     3
 Cl     2.25435400 +0  132.5173267 +1  123.8125662 +1     1     2     3
 Cl     2.25435400 +0  130.0953120 +1  -51.2204027 +1     1     2     3
 Cl     2.25435400 +0  133.4077964 +1   43.5263105 +1     2     1     3
 Cl     2.25435400 +0  128.1646586 +1 -118.4347681 +1     2     1     3
 Cl     2.25435400 +0   89.4980792 +1  142.8361710 +1     2     1     3
 
   2  1    3    4
   5  1    6    7    8
   9  1   10   11   12   13   14   15   16   17   18   19
   9  1   20