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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6879899     -139.0187121     0.3307222     0.0000000 139.0187121
cm-1   5760.5     5245.1     515.3      
eV -3773.892 0.714 -3773.178 -3782.892 0.650 -3782.241 8.999 0.064 9.063 0.000 3782.892
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).