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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5484414     -138.8757241     0.3272827     0.0000000 138.8757241
cm-1   6077.7     5569.3     508.4      
eV -3770.095 0.754 -3769.341 -3779.001 0.691 -3778.310 8.906 0.063 8.969 0.000 3779.001
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).