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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7785031     -139.1073144     0.3288113     0.0000000 139.1073144
cm-1   5737.5     5240.2     497.3      
eV -3776.355 0.711 -3775.644 -3785.303 0.650 -3784.653 8.947 0.062 9.009 0.000 3785.303
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).