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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6830108     -139.0300652     0.3470544     0.0000000 139.0300652
cm-1   5910.0     5342.5     567.5      
eV -3773.757 0.733 -3773.024 -3783.200 0.662 -3782.538 9.444 0.070 9.514 0.000 3783.200
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).