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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.3635909     -136.5916706     0.2280797     0.0000000 136.5916706
cm-1   5464.0     5364.3     99.8      
eV -3710.642 0.677 -3709.965 -3716.848 0.665 -3716.183 6.206 0.012 6.219 0.000 3716.848
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).