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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/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 -138.6055925     -138.9297191     0.3241266     0.0000000 138.9297191
cm-1   5700.8     5235.3     465.5      
eV -3771.650 0.707 -3770.943 -3780.470 0.649 -3779.821 8.820 0.058 8.878 0.000 3780.470
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).