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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5576378     -138.9011939     0.3435561     0.0000000 138.9011939
cm-1   5675.4     5147.0     528.4      
eV -3770.345 0.704 -3769.641 -3779.694 0.638 -3779.056 9.349 0.066 9.414 0.000 3779.694
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).