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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7844901     -959.0772232     0.2927332     0.0000000 959.0772232
cm-1   3670.6     3288.3     382.3      
eV -26089.853 0.455 -26089.398 -26097.818 0.408 -26097.411 7.966 0.047 8.013 0.000 26097.818
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).