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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6684329     -138.9975673     0.3291344     0.0000000 138.9975673
cm-1   5721.1     5226.7     494.4      
eV -3773.360 0.709 -3772.651 -3782.316 0.648 -3781.668 8.956 0.061 9.017 0.000 3782.316
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).