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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4889542     -138.8104666     0.3215124     0.0000000 138.8104666
cm-1   5765.5     5307.0     458.5      
eV -3768.476 0.715 -3767.761 -3777.225 0.658 -3776.567 8.749 0.057 8.806 0.000 3777.225
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).