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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3989663     -138.7248048     0.3258385     0.0000000 138.7248048
cm-1   5761.0     5302.5     458.5      
eV -3766.027 0.714 -3765.313 -3774.894 0.657 -3774.236 8.867 0.057 8.923 0.000 3774.894
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).