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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5738227     -138.9007159     0.3268932     0.0000000 138.9007159
cm-1   5767.1     5307.5     459.6      
eV -3770.785 0.715 -3770.070 -3779.681 0.658 -3779.023 8.895 0.057 8.952 0.000 3779.681
A scaling factor of 0.9732 was used for the vibrational zero-point energy (VZPE).