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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5575038     -138.8859268     0.3284230     0.0000000 138.8859268
cm-1   5731.6     5248.4     483.2      
eV -3770.341 0.711 -3769.631 -3779.278 0.651 -3778.628 8.937 0.060 8.997 0.000 3779.278
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).