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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/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 -138.6487451     -138.9831841     0.3344390     0.0000000 138.9831841
cm-1   5696.8     5192.0     504.8      
eV -3772.824 0.706 -3772.118 -3781.925 0.644 -3781.281 9.101 0.063 9.163 0.000 3781.925
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).