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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6876179     -139.0157428     0.3281249     0.0000000 139.0157428
cm-1   5720.2     5229.5     490.7      
eV -3773.882 0.709 -3773.173 -3782.811 0.648 -3782.162 8.929 0.061 8.990 0.000 3782.811
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).