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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7386104     -139.0706505     0.3320401     0.0000000 139.0706505
cm-1   5730.9     5228.6     502.3      
eV -3775.270 0.711 -3774.559 -3784.305 0.648 -3783.657 9.035 0.062 9.098 0.000 3784.305
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).