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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4530329     -138.7704676     0.3174348     0.0000000 138.7704676
cm-1   5779.9     5287.6     492.3      
eV -3767.499 0.717 -3766.782 -3776.136 0.656 -3775.481 8.638 0.061 8.699 0.000 3776.136
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).