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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6692012     -138.9981290     0.3289278     0.0000000 138.9981290
cm-1   5962.7     5453.1     509.5      
eV -3773.381 0.739 -3772.642 -3782.331 0.676 -3781.655 8.951 0.063 9.014 0.000 3782.331
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).