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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5589979     -138.8853094     0.3263115     0.0000000 138.8853094
cm-1   5888.9     5382.8     506.1      
eV -3770.382 0.730 -3769.652 -3779.261 0.667 -3778.594 8.879 0.063 8.942 0.000 3779.261
A scaling factor of 0.9869 was used for the vibrational zero-point energy (VZPE).