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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBEultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6267068     -138.9536442     0.3269375     0.0000000 138.9536442
cm-1   5713.4     5213.6     499.8      
eV -3772.225 0.708 -3771.516 -3781.121 0.646 -3780.475 8.896 0.062 8.958 0.000 3781.121
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).