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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4132583     -138.7304870     0.3172287     0.0000000 138.7304870
cm-1   5767.0     5277.0     490.0      
eV -3766.416 0.715 -3765.701 -3775.049 0.654 -3774.394 8.632 0.061 8.693 0.000 3775.049
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).