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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6836779     -139.0302500     0.3465721     0.0000000 139.0302500
cm-1   5912.8     5343.1     569.6      
eV -3773.775 0.733 -3773.042 -3783.206 0.662 -3782.543 9.431 0.071 9.501 0.000 3783.206
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).