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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5310218     -138.8524669     0.3214450     0.0000000 138.8524669
cm-1   5749.0     5280.6     468.4      
eV -3769.621 0.713 -3768.908 -3778.368 0.655 -3777.713 8.747 0.058 8.805 0.000 3778.368
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).