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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6761830     -139.0066465     0.3304635     0.0000000 139.0066465
cm-1   5661.1     5133.3     527.9      
eV -3773.571 0.702 -3772.869 -3782.563 0.636 -3781.927 8.992 0.065 9.058 0.000 3782.563
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).