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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3625689     -138.6758389     0.3132700     0.0000000 138.6758389
cm-1   5699.7     5240.8     458.8      
eV -3765.037 0.707 -3764.330 -3773.561 0.650 -3772.912 8.525 0.057 8.581 0.000 3773.561
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).