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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.7098666     -136.9596666     0.2498000     0.0000000 136.9596666
cm-1   5971.9     5901.4     70.5      
eV -3720.065 0.740 -3719.324 -3726.862 0.732 -3726.130 6.797 0.009 6.806 0.000 3726.862
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).