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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7024343     -139.0299806     0.3275462     0.0000000 139.0299806
cm-1   5727.7     5241.6     486.0      
eV -3774.285 0.710 -3773.575 -3783.198 0.650 -3782.548 8.913 0.060 8.973 0.000 3783.198
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).