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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1628601     -138.4731919     0.3103318     0.0000000 138.4731919
cm-1   5741.0     5261.4     479.6      
eV -3759.603 0.712 -3758.891 -3768.047 0.652 -3767.395 8.445 0.059 8.504 0.000 3768.047
A scaling factor of 0.9084 was used for the vibrational zero-point energy (VZPE).