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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1488368     -138.4595709     0.3107341     0.0000000 138.4595709
cm-1   5744.4     5261.7     482.7      
eV -3759.221 0.712 -3758.509 -3767.677 0.652 -3767.024 8.456 0.060 8.515 0.000 3767.677
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).