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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.5883299     -30.9389320     0.3506021     0.0000000 30.9389320
cm-1   5627.8     5090.7     537.1      
eV -832.351 0.698 -831.653 -841.891 0.631 -841.260 9.540 0.067 9.607 0.000 841.891
A scaling factor of 0.9684 was used for the vibrational zero-point energy (VZPE).