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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7390159     -139.0642669     0.3252510     -138.7184143 0.3458526
cm-1   5736.5     5252.2     484.4      
eV -3775.281 0.711 -3774.569 -3784.131 0.651 -3783.480 8.851 0.060 8.911 -3774.720 9.411
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).