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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2983183     -958.5918892     0.2935709     0.0000000 958.5918892
cm-1   3683.9     3318.7     365.2      
eV -26076.623 0.457 -26076.167 -26084.612 0.411 -26084.200 7.988 0.045 8.034 0.000 26084.612
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).