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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4865702     -138.8041640     0.3175938     0.0000000 138.8041640
cm-1   6096.4     5586.0     510.5      
eV -3768.411 0.756 -3767.655 -3777.053 0.693 -3776.361 8.642 0.063 8.705 0.000 3777.053
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).