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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/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 -138.7125459     -139.0327426     0.3201967     0.0000000 139.0327426
cm-1   5968.3     5480.9     487.5      
eV -3774.560 0.740 -3773.820 -3783.273 0.680 -3782.594 8.713 0.060 8.773 0.000 3783.273
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).