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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5992294     -138.9354442     0.3362147     0.0000000 138.9354442
cm-1   5701.1     5211.0     490.2      
eV -3771.477 0.707 -3770.770 -3780.626 0.646 -3779.980 9.149 0.061 9.210 0.000 3780.626
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).