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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7243901     -139.0748469     0.3504568     0.0000000 139.0748469
cm-1   5600.7     5010.4     590.3      
eV -3774.883 0.694 -3774.188 -3784.419 0.621 -3783.798 9.536 0.073 9.610 0.000 3784.419
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).