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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6595437     -138.9947702     0.3352265     0.0000000 138.9947702
cm-1   5712.8     5192.2     520.6      
eV -3773.118 0.708 -3772.410 -3782.240 0.644 -3781.596 9.122 0.065 9.187 0.000 3782.240
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).