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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.9012986     -137.1645065     0.2632079     0.0000000 137.1645065
cm-1   5868.3     5797.2     71.1      
eV -3725.274 0.728 -3724.546 -3732.436 0.719 -3731.717 7.162 0.009 7.171 0.000 3732.436
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).