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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4391266     -138.7677017     0.3285751     0.0000000 138.7677017
cm-1   5769.5     5276.7     492.8      
eV -3767.120 0.715 -3766.405 -3776.061 0.654 -3775.407 8.941 0.061 9.002 0.000 3776.061
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).