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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4601870     -138.7751856     0.3149987     0.0000000 138.7751856
cm-1   5745.8     5270.3     475.4      
eV -3767.693 0.712 -3766.981 -3776.265 0.653 -3775.611 8.572 0.059 8.630 0.000 3776.265
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).