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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6469875     -138.9819023     0.3349148     0.0000000 138.9819023
cm-1   5711.5     5194.3     517.2      
eV -3772.776 0.708 -3772.068 -3781.890 0.644 -3781.246 9.113 0.064 9.178 0.000 3781.890
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).