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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8423761     -138.1769400     0.3345639     0.0000000 138.1769400
cm-1   5714.4     5190.4     523.9      
eV -3750.882 0.708 -3750.173 -3759.986 0.644 -3759.342 9.104 0.065 9.169 0.000 3759.986
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).