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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7965457     -139.1299286     0.3333829     0.0000000 139.1299286
cm-1   5701.6     5198.4     503.2      
eV -3776.846 0.707 -3776.139 -3785.918 0.645 -3785.273 9.072 0.062 9.134 0.000 3785.918
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).