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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5899638     -138.9107605     0.3207967     0.0000000 138.9107605
cm-1   5721.4     5244.6     476.8      
eV -3771.225 0.709 -3770.515 -3779.954 0.650 -3779.304 8.729 0.059 8.788 0.000 3779.954
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).