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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3913869     -138.7025686     0.3111817     -138.3682153 0.3343533
cm-1   5787.3     5322.9     464.4      
eV -3765.821 0.718 -3765.104 -3774.289 0.660 -3773.629 8.468 0.058 8.525 -3765.191 9.098
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).