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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.3631930     -136.5913349     0.2281419     0.0000000 136.5913349
cm-1   5359.1     5261.2     98.0      
eV -3710.631 0.664 -3709.967 -3716.839 0.652 -3716.187 6.208 0.012 6.220 0.000 3716.839
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).