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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6614266     -138.9961244     0.3346978     0.0000000 138.9961244
cm-1   5697.9     5189.7     508.2      
eV -3773.169 0.706 -3772.463 -3782.277 0.643 -3781.633 9.108 0.063 9.171 0.000 3782.277
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).