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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7478311     -139.0754518     0.3276208     0.0000000 139.0754518
cm-1   5945.7     5422.4     523.3      
eV -3775.520 0.737 -3774.783 -3784.436 0.672 -3783.763 8.915 0.065 8.980 0.000 3784.436
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).