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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6959709     -139.0156045     0.3196336     0.0000000 139.0156045
cm-1   5719.9     5250.9     469.0      
eV -3774.109 0.709 -3773.400 -3782.807 0.651 -3782.156 8.698 0.058 8.756 0.000 3782.807
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).