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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/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 -138.6019431     -138.9216077     0.3196646     0.0000000 138.9216077
cm-1   5692.4     5231.8     460.6      
eV -3771.551 0.706 -3770.845 -3780.249 0.649 -3779.601 8.699 0.057 8.756 0.000 3780.249
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).