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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/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 -138.5711784     -138.8994786     0.3283002     0.0000000 138.8994786
cm-1   5762.4     5276.5     486.0      
eV -3770.714 0.714 -3769.999 -3779.647 0.654 -3778.993 8.934 0.060 8.994 0.000 3779.647
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).