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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7671369     -139.0954690     0.3283321     0.0000000 139.0954690
cm-1   5943.3     5431.0     512.3      
eV -3776.046 0.737 -3775.309 -3784.980 0.673 -3784.307 8.934 0.064 8.998 0.000 3784.980
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).