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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7409990     -139.0726611     0.3316622     0.0000000 139.0726611
cm-1   5731.1     5245.1     486.0      
eV -3775.335 0.711 -3774.624 -3784.360 0.650 -3783.709 9.025 0.060 9.085 0.000 3784.360
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).