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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7855351     -959.0795590     0.2940239     0.0000000 959.0795590
cm-1   3665.7     3285.3     380.4      
eV -26089.881 0.454 -26089.427 -26097.882 0.407 -26097.475 8.001 0.047 8.048 0.000 26097.882
A scaling factor of 0.9966 was used for the vibrational zero-point energy (VZPE).