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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7557610     -139.0790681     0.3233071     0.0000000 139.0790681
cm-1   5737.4     5225.1     512.3      
eV -3775.736 0.711 -3775.025 -3784.534 0.648 -3783.886 8.798 0.064 8.861 0.000 3784.534
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).