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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5787942     -138.9042415     0.3254473     0.0000000 138.9042415
cm-1   5742.3     5271.7     470.7      
eV -3770.921 0.712 -3770.209 -3779.777 0.654 -3779.123 8.856 0.058 8.914 0.000 3779.777
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).