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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4041248     -138.7170441     0.3129193     0.0000000 138.7170441
cm-1   5792.9     5315.1     477.8      
eV -3766.168 0.718 -3765.450 -3774.683 0.659 -3774.024 8.515 0.059 8.574 0.000 3774.683
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).