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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4777181     -138.8017582     0.3240401     0.0000000 138.8017582
cm-1   5724.5     5261.3     463.2      
eV -3768.170 0.710 -3767.461 -3776.988 0.652 -3776.336 8.818 0.057 8.875 0.000 3776.988
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).