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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7390219     -139.0689951     0.3299731     0.0000000 139.0689951
cm-1   5777.9     5256.4     521.6      
eV -3775.281 0.716 -3774.564 -3784.260 0.652 -3783.608 8.979 0.065 9.044 0.000 3784.260
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).