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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6373970     -138.9631026     0.3257055     0.0000000 138.9631026
cm-1   5816.6     5332.7     483.9      
eV -3772.515 0.721 -3771.794 -3781.378 0.661 -3780.717 8.863 0.060 8.923 0.000 3781.378
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).