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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6057201     -138.9394475     0.3337274     0.0000000 138.9394475
cm-1   5672.9     5163.8     509.1      
eV -3771.653 0.703 -3770.950 -3780.735 0.640 -3780.094 9.081 0.063 9.144 0.000 3780.735
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).