Accuracy

lithium chloride, trimer   2558 Lithium chloride, trimer

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  2548 Thionyl chloride (Geo)OSCl2
  2549 Thionyl chlorideOSCl2
  2550 Sulfuryl chloride (Geo)O2SCl2
  2551 Sulfuryl chlorideO2SCl2
  2552 O-Methyldichlorothiophosphate (Geo)CH3OPSCl2
  2553 S-Methyldichlorothiophosphate (Geo)CH3OPSCl2
  2554 ClSSClS2Cl2
  2555 ClSSCl (Geo)S2Cl2
  2556 Cl3(-)Cl3
  2557 Lithium chloride, trimer (guessed) (Geo)Li3Cl3
  2558 Lithium chloride, trimer Li3Cl3
  2559 Boron trichloride (Geo)BCl3
  2560 Boron trichlorideBCl3
  2561 TrichloromethylCCl3
  2562 Chloroform (Geo)HCCl3
  2563 ChloroformHCCl3
  2564 TrichloroethyleneHC2Cl3
  2565 1,1,1-TrichloroethaneC2H3Cl3
  2566 1,2,2-TrichloroethaneC2H3Cl3
  2567 1,2,3-TrichlorobenzeneC6H3Cl3
  2568 1,2,4-TrichlorobenzeneC6H3Cl3


ΔHf: -227.4 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.
  
 PM7
Lithium chloride, trimer
 H=-227.4 HR=PW91D
 Li    -0.00115909 +1  -0.12962936 +1   0.00000000 +1
 Cl     2.13517066 +1   0.36089184 +1   0.00000000 +1
 Li     2.63010454 +1   2.49557658 +1   0.00000000 +1
 Cl    -1.63999108 +1   1.32530099 +1   0.00000000 +1
 Li    -0.99671288 +1   3.41989898 +1   0.00000000 +1
 Cl     1.09870045 +1   4.06359479 +1   0.00000000 +1