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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4604379     -138.7732536     0.3128157     0.0000000 138.7732536
cm-1   5737.9     5319.3     418.7      
eV -3767.700 0.711 -3766.989 -3776.212 0.660 -3775.553 8.512 0.052 8.564 0.000 3776.212
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).