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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4383697     -138.7531610     0.3147914     0.0000000 138.7531610
cm-1   5672.4     5199.8     472.6      
eV -3767.100 0.703 -3766.396 -3775.666 0.645 -3775.021 8.566 0.059 8.625 0.000 3775.666
A scaling factor of 0.9253 was used for the vibrational zero-point energy (VZPE).